<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000186852</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.61912"
                        y3="-0.33669"
                        z3="1.22757"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.74391"
                        y3="0.35677"
                        z3="-0.25571"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.19025"
                        y3="1.32189"
                        z3="1.6800"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.74179"
                        y3="-1.50122"
                        z3="-0.43762"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.58293"
                        y3="-1.08902"
                        z3="-0.61606"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.13938"
                        y3="-1.40874"
                        z3="0.13275"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.69139"
                        y3="-0.01963"
                        z3="-0.20697"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.12694"
                        y3="-1.63981"
                        z3="1.6476"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.93365"
                        y3="-2.54913"
                        z3="-0.53336"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.19876"
                        y3="1.1008"
                        z3="0.48261"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.66636"
                        y3="0.16962"
                        z3="-1.19522"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.61725"
                        y3="-0.91705"
                        z3="0.15548"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.67904"
                        y3="2.3801"
                        z3="0.19705"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.14919"
                        y3="1.45159"
                        z3="-1.4802"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.65881"
                        y3="2.5595"
                        z3="-0.78496"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.87198"
                        y3="-0.62553"
                        z3="-0.24205"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.11594"
                        y3="0.08558"
                        z3="0.95006"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.93529"
                        y3="-0.90641"
                        z3="-1.1355"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.46668"
                        y3="0.23551"
                        z3="0.3584"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.40539"
                        y3="0.51063"
                        z3="1.24272"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.22029"
                        y3="-0.47471"
                        z3="-0.82941"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.81204"
                        y3="0.7042"
                        z3="0.70873"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.7435"
                        y3="-2.63249"
                        z3="1.90806"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.48532"
                        y3="-0.91297"
                        z3="2.1754"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.13438"
                        y3="-1.54323"
                        z3="2.06692"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.50277"
                        y3="-3.52954"
                        z3="-0.29321"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.97896"
                        y3="-2.46469"
                        z3="-1.62404"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.9679"
                        y3="-2.56015"
                        z3="-0.16398"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.68865"
                        y3="-1.86432"
                        z3="-1.38651"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.42277"
                        y3="0.97308"
                        z3="1.2464"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.0656"
                        y3="-0.67371"
                        z3="-1.75567"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.28724"
                        y3="3.23893"
                        z3="0.74038"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.90986"
                        y3="1.58376"
                        z3="-2.24746"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.53441"
                        y3="-1.60379"
                        z3="-1.49752"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.03508"
                        y3="3.55633"
                        z3="-1.00657"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.29417"
                        y3="0.30226"
                        z3="1.64415"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.75885"
                        y3="-1.45427"
                        z3="-2.05726"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.6070"
                        y3="1.06431"
                        z3="2.16616"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.05097"
                        y3="-0.68445"
                        z3="-1.51099"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.65581"
                        y3="0.67341"
                        z3="-0.02037"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <formula concise="C 17 H 18 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.19349999999986</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/C17H18N2O3/c1-17(2,13-6-4-3-5-7-13)19-16(22)18-14-10-8-12(9-11-14)15(20)21/h3-11,18-20H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,13,14,10,11,20,21,17,18,19,7,16,22,12,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:40O1OO1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s7;s7;s1s4s5;s10;s11;s13s14;s5;s16;s16;;s17s19;s18s19;s2s3s19;s8;s8;s8;s9;s9;s9;s4;s10;s11;s13;s14;s5;s15;s17;s18;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3790.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=000186852.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000186852</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 14 14 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 2 2 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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 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="41">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 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 19 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">12 22 40 22 6 12 29 12 16 34 7 8 9 10 11 23 24 25 26 27 28 13 30 14 31 15 32 15 33 35 17 18 20 36 21 37 20 21 22 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.2191 1.3854 0.9936 1.2116 1.5123 1.3992 1.0174 1.4371 1.42 1.0219 1.5329 1.5324 1.5411 1.4048 1.4011 1.0956 1.1039 1.0955 1.0975 1.0949 1.0983 1.396 1.0963 1.3992 1.0884 1.3987 1.0892 1.3969 1.0885 1.0883 1.4094 1.417 1.3889 1.0973 1.3897 1.0867 1.4086 1.4057 1.4671 1.0954 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">22 6 6 12 12 12 16 4 4 4 7 7 8 6 6 10 6 6 6 23 23 24 6 6 6 26 26 27 7 7 13 7 7 14 1 1 4 10 10 15 11 11 15 13 13 14 5 5 17 16 16 20 16 16 21 20 20 21 17 17 19 18 18 19 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">2 4 4 4 5 5 5 6 6 6 6 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">40 12 29 29 16 34 34 7 8 9 8 9 9 10 11 11 23 24 25 24 25 25 26 27 28 27 28 28 13 30 30 14 31 31 4 5 5 15 32 32 15 33 33 14 35 35 17 18 18 20 36 36 21 37 37 21 22 22 19 38 38 19 39 39 3 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">111.8727 123.8727 114.9523 120.1579 125.2867 118.927 115.7673 107.7355 110.8608 105.5465 111.0174 112.9035 108.655 119.188 121.9594 118.85 111.9922 112.2149 110.954 106.2312 108.1041 107.0651 111.3524 113.2549 110.3276 107.6446 106.6878 107.268 120.6519 119.8203 119.5253 120.5007 120.9161 118.5832 124.7717 122.0309 113.1844 120.1415 119.7875 120.0709 120.2757 119.7341 119.9901 119.5774 120.1737 120.2488 122.9985 116.7721 120.2291 119.5613 120.334 120.1046 119.5658 120.8594 119.5748 119.8097 118.5948 121.5955 120.4939 120.2113 119.2948 120.3401 120.3285 119.3313 118.4216 111.7453 129.8331</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="96">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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">40 40 12 12 12 29 29 29 6 6 29 29 16 16 34 34 12 12 34 34 4 4 8 8 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 6 6 11 11 6 6 10 10 7 7 30 30 7 7 31 31 10 10 32 32 11 11 33 33 5 5 18 18 5 5 17 17 16 16 36 36 16 16 37 37 21 21 22 22 20 20 22 22 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">22 22 6 6 6 6 6 6 12 12 12 12 12 12 12 12 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">3 19 7 8 9 7 8 9 1 5 1 5 1 4 1 4 17 18 17 18 10 11 10 11 10 11 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 30 13 30 14 31 14 31 15 32 15 32 15 33 15 33 14 35 14 35 13 35 13 35 20 36 20 36 21 37 21 37 19 38 19 38 19 39 19 39 17 38 17 38 18 39 18 39 2 3 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-0.0078 179.9924 77.9748 -43.6827 -161.1552 -90.4658 147.8767 30.4042 4.3342 -176.9563 172.2048 -9.0858 0.1405 -178.609 178.4839 -0.2656 -0.7998 179.3962 -179.1898 1.0062 -73.3164 106.0981 48.2438 -132.3417 170.5415 -10.044 -60.8131 58.564 178.2883 179.4748 -61.1481 58.5762 54.7421 174.1192 -66.1565 61.1827 -60.2992 179.4525 178.6208 57.1389 -63.1094 -57.7668 -179.2488 60.503 179.9485 0.5245 0.5157 -178.9084 179.9774 0.0893 -0.6062 179.5057 -0.1038 179.9932 179.3219 -0.5811 0.2872 -179.7328 -179.822 0.1579 -0.2239 179.8739 179.6789 -0.2234 0.133 -179.9648 -179.8469 0.0553 -179.7257 0.3268 0.0717 -179.8758 179.7346 -0.216 -0.0751 179.9743 -0.0276 179.9862 179.92 -0.0661 0.0343 -179.9712 179.9855 -0.0199 -0.0129 179.9733 179.9916 -0.0222 0.0095 -179.9852 -179.9952 0.0102 179.9448 -0.0549 -0.0506 179.9497</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">214</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 14196 NPrTT= 72906 LenC2= 11654 LenP2D= 36745.</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= 256 RedAO= T EigKep= 5.46D-04 NBF= 256</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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 13 out of a maximum of 214</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="114">0.00142 0.00294 0.00331 0.00504 0.00778 0.01052 0.01201 0.01316 0.01390 0.01398 0.01737 0.01794 0.01885 0.01890 0.01940 0.02028 0.02034 0.02047 0.02083 0.02090 0.02101 0.02115 0.02116 0.02119 0.02125 0.02126 0.02139 0.02144 0.02233 0.05059 0.05347 0.05455 0.05493 0.05619 0.05754 0.05965 0.07153 0.07687 0.14413 0.15094 0.15792 0.15917 0.15967 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16021 0.16071 0.16160 0.16228 0.16569 0.18124 0.21876 0.22009 0.22043 0.22488 0.22931 0.23304 0.23872 0.24194 0.24341 0.24819 0.25168 0.25488 0.27727 0.28450 0.29065 0.30396 0.31244 0.33039 0.33522 0.33875 0.33968 0.34136 0.34189 0.34197 0.34231 0.34279 0.34373 0.34564 0.34911 0.34997 0.35046 0.35128 0.35326 0.36191 0.37687 0.40263 0.40847 0.41509 0.41925 0.42925 0.43620 0.43995 0.44470 0.44708 0.45106 0.45250 0.45830 0.45868 0.46242 0.46715 0.47760 0.48781 0.49711 0.53272 0.78936 0.97376</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.33117110D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00143297 0.00000123 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000063 0.00000034 0.00000034</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="204">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 R41 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 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="204">2.39465 2.66639 1.87909 2.37555 2.84374 2.63227 1.93379 2.68249 2.67103 1.93222 2.93616 2.93356 2.92971 2.68831 2.67906 2.08841 2.07635 2.08655 2.08569 2.09235 2.08404 2.66542 2.07042 2.67419 2.06835 2.67420 2.07099 2.66735 2.07143 2.07082 2.69262 2.69559 2.65418 2.06071 2.65011 2.07472 2.68312 2.68366 2.79422 2.06948 2.06599 1.88711 2.23165 1.98456 2.04987 2.23527 2.04058 2.00682 1.92396 1.93372 1.82855 1.92467 1.96283 1.88806 2.08171 2.13698 2.06443 1.92566 1.95165 1.89637 1.88931 1.89816 1.90191 1.90889 1.95815 1.93221 1.89376 1.88480 1.88417 2.10815 2.08262 2.09240 2.11098 2.10354 2.06866 2.18619 2.14557 1.95136 2.10219 2.08638 2.09461 2.09913 2.08832 2.09574 2.08148 2.10115 2.10055 2.15716 2.04304 2.08298 2.08369 2.08195 2.11749 2.10685 2.08928 2.08705 2.07772 2.07269 2.13277 2.11870 2.09764 2.06684 2.09641 2.10441 2.08236 2.11140 1.96671 2.20508 -0.00070 3.14022 1.46607 -0.66928 -2.70149 -1.47073 2.67711 0.64490 -0.09250 3.03736 2.83769 -0.31563 -0.14467 3.00834 2.96028 -0.16990 0.01661 -3.12394 -3.08893 0.05371 -1.06173 2.09212 1.07894 -2.05040 -3.09523 0.05862 -0.99625 1.10754 -3.07573 -3.13119 -1.02740 1.07252 0.99884 3.10263 -1.08064 1.03706 -1.06518 3.11185 3.12688 1.02463 -1.08152 -1.02640 -3.12865 1.04839 -3.13298 0.01436 -0.00313 -3.13897 3.13077 -0.00679 0.00131 -3.13625 0.00297 -3.13998 3.13877 -0.00417 0.00069 -3.13961 3.13833 -0.00197 -0.00091 3.13920 -3.14114 -0.00103 -0.00090 -3.14101 3.13938 -0.00072 -3.13412 0.01863 0.00640 -3.12403 3.13760 -0.00105 -0.00300 3.14154 -0.00502 3.14063 3.12517 -0.01236 -0.00192 -3.14155 3.13673 -0.00290 0.00013 3.13773 -3.13989 -0.00230 0.00336 -3.14017 -3.13985 -0.00020 3.14006 -0.00225 0.00009 3.14096</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="204">-0.00004 -0.00006 -0.00001 -0.00011 0.00004 0.00003 -0.00001 -0.00005 0.00003 0.00001 0.00004 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00005 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00009 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00006 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="204">-0.00004 -0.00009 -0.00001 -0.00009 0.00012 0.00003 -0.00002 -0.00006 0.00005 0.00002 0.00001 0.00002 0.00003 -0.00001 0.00003 -0.00006 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 0.00000 -0.00003 -0.00006 -0.00008 -0.00010 -0.00003 -0.00005 -0.00003 -0.00003 -0.00002 -0.00002 -0.00009 0.00002 -0.00003 -0.00005 -0.00001 -0.00001 -0.00022 0.00000 -0.00001 -0.00001 -0.00019 -0.00001 0.00011 -0.00006 0.00009 -0.00002 0.00002 0.00009 -0.00031 0.00030 0.00023 -0.00037 0.00003 0.00010 -0.00013 -0.00004 0.00011 0.00001 -0.00008 -0.00001 -0.00001 0.00009 0.00010 -0.00007 -0.00013 -0.00004 0.00004 0.00007 -0.00001 -0.00005 0.00006 0.00005 -0.00011 0.00008 -0.00009 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00003 0.00004 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00006 0.00004 -0.00006 0.00001 0.00004 -0.00001 0.00009 -0.00008 -0.00002 0.00003 -0.00001 0.00004 -0.00001 -0.00003 -0.00019 0.00007 0.00012 -0.00008 0.00014 -0.00098 -0.00143 -0.00087 -0.00050 -0.00095 -0.00040 0.00163 0.00133 0.00112 0.00082 0.00084 0.00113 0.00104 0.00133 0.00014 0.00006 -0.00006 -0.00014 -0.00169 -0.00192 -0.00136 -0.00158 -0.00146 -0.00169 0.00107 0.00101 0.00109 0.00077 0.00072 0.00079 0.00054 0.00049 0.00056 0.00081 0.00085 0.00078 0.00077 0.00080 0.00073 0.00104 0.00108 0.00101 -0.00021 -0.00005 0.00000 0.00017 0.00022 0.00026 0.00000 0.00004 0.00001 -0.00004 -0.00016 -0.00021 -0.00001 0.00003 -0.00005 -0.00001 -0.00002 -0.00001 0.00003 0.00005 0.00002 0.00001 -0.00002 -0.00004 -0.00005 -0.00007 0.00003 0.00001 0.00002 0.00003 -0.00006 -0.00005 0.00000 0.00002 0.00002 0.00004 0.00005 0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00003 -0.00009 0.00015 -0.00010 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="204">2.39461 2.66630 1.87908 2.37546 2.84385 2.63230 1.93378 2.68243 2.67108 1.93223 2.93617 2.93358 2.92974 2.68829 2.67909 2.08835 2.07630 2.08651 2.08566 2.09230 2.08400 2.66541 2.07039 2.67413 2.06828 2.67410 2.07097 2.66730 2.07140 2.07079 2.69260 2.69557 2.65409 2.06073 2.65008 2.07467 2.68311 2.68365 2.79400 2.06948 2.06599 1.88710 2.23147 1.98455 2.04998 2.23521 2.04067 2.00679 1.92398 1.93381 1.82823 1.92497 1.96306 1.88769 2.08174 2.13708 2.06430 1.92562 1.95176 1.89639 1.88923 1.89816 1.90191 1.90898 1.95826 1.93214 1.89363 1.88476 1.88420 2.10822 2.08260 2.09235 2.11104 2.10359 2.06855 2.18628 2.14548 1.95136 2.10220 2.08635 2.09463 2.09915 2.08833 2.09570 2.08146 2.10119 2.10054 2.15717 2.04301 2.08300 2.08371 2.08189 2.11753 2.10680 2.08930 2.08709 2.07771 2.07279 2.13269 2.11869 2.09767 2.06683 2.09644 2.10440 2.08233 2.11121 1.96678 2.20520 -0.00078 3.14036 1.46509 -0.67071 -2.70236 -1.47123 2.67615 0.64451 -0.09087 3.03869 2.83881 -0.31481 -0.14383 3.00947 2.96132 -0.16857 0.01675 -3.12388 -3.08900 0.05356 -1.06342 2.09020 1.07758 -2.05198 -3.09669 0.05693 -0.99519 1.10855 -3.07464 -3.13041 -1.02668 1.07332 0.99938 3.10311 -1.08008 1.03788 -1.06433 3.11263 3.12765 1.02543 -1.08078 -1.02536 -3.12757 1.04939 -3.13320 0.01432 -0.00313 -3.13880 3.13099 -0.00652 0.00131 -3.13621 0.00298 -3.14002 3.13862 -0.00438 0.00068 -3.13957 3.13827 -0.00198 -0.00093 3.13919 -3.14111 -0.00099 -0.00088 -3.14100 3.13936 -0.00076 -3.13417 0.01857 0.00643 -3.12401 3.13762 -0.00102 -0.00305 3.14150 -0.00502 3.14065 3.12519 -0.01232 -0.00186 -3.14153 3.13677 -0.00290 0.00013 3.13771 -3.13991 -0.00233 0.00334 -3.14015 -3.13987 -0.00017 3.13997 -0.00210 -0.00001 3.14110</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">0.000109 0.000020 0.006059 0.001433</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.691930e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 19 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">12 22 40 22 6 12 29 12 16 34 7 8 9 10 11 23 24 25 26 27 28 13 30 14 31 15 32 15 33 35 17 18 20 36 21 37 20 21 22 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.2672 1.411 0.9944 1.2571 1.5048 1.3929 1.0233 1.4195 1.4134 1.0225 1.5538 1.5524 1.5503 1.4226 1.4177 1.1051 1.0988 1.1042 1.1037 1.1072 1.1028 1.4105 1.0956 1.4151 1.0945 1.4151 1.0959 1.4115 1.0962 1.0958 1.4249 1.4264 1.4045 1.0905 1.4024 1.0979 1.4198 1.4201 1.4786 1.0951 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">22 6 6 12 12 12 16 4 4 4 7 7 8 6 6 10 6 6 6 23 23 24 6 6 6 26 26 27 7 7 13 7 7 14 1 1 4 10 10 15 11 11 15 13 13 14 5 5 17 16 16 20 16 16 21 20 20 21 17 17 19 18 18 19 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">2 4 4 4 5 5 5 6 6 6 6 6 6 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">40 12 29 29 16 34 34 7 8 9 8 9 9 10 11 11 23 24 25 24 25 25 26 27 28 27 28 28 13 30 30 14 31 31 4 5 5 15 32 32 15 33 33 14 35 35 17 18 18 20 36 36 21 37 37 21 22 22 19 38 38 19 39 39 3 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">108.1235 127.8643 113.707 117.4489 128.0713 116.9168 114.9821 110.2346 110.7938 104.7679 110.2754 112.4616 108.178 119.2731 122.4401 118.2832 110.3323 111.8211 108.6542 108.2497 108.7567 108.9716 109.3712 112.1939 110.7075 108.5046 107.9912 107.9548 120.7884 119.3251 119.8857 120.95 120.5241 118.5255 125.2596 122.9321 111.8046 120.4467 119.5407 120.0125 120.2712 119.6518 120.0769 119.2602 120.3869 120.3528 123.5964 117.0576 119.346 119.3864 119.2871 121.3233 120.7138 119.707 119.5789 119.0447 118.7566 122.1986 121.3927 120.1857 118.4213 120.1153 120.5741 119.3105 120.9742 112.6841 126.3417</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">40 40 12 12 12 29 29 29 6 6 29 29 16 16 34 34 12 12 34 34 4 4 8 8 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 6 6 11 11 6 6 10 10 7 7 30 30 7 7 31 31 10 10 32 32 11 11 33 33 5 5 18 18 5 5 17 17 16 16 36 36 16 16 37 37 21 21 22 22 20 20 22 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">22 22 6 6 6 6 6 6 12 12 12 12 12 12 12 12 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">3 19 7 8 9 7 8 9 1 5 1 5 1 4 1 4 17 18 17 18 10 11 10 11 10 11 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 13 30 13 30 14 31 14 31 15 32 15 32 15 33 15 33 14 35 14 35 13 35 13 35 20 36 20 36 21 37 21 37 19 38 19 38 19 39 19 39 17 38 17 38 18 39 18 39 2 3 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-0.0401 179.9215 83.9995 -38.3469 -154.7838 -84.2666 153.387 36.9501 -5.2999 174.0279 162.5879 -18.0843 -8.289 172.365 169.6113 -9.7347 0.9518 -178.9883 -176.9827 3.0771 -60.8326 119.8694 61.8187 -117.4793 -177.3435 3.3585 -57.0811 63.4571 -176.2263 -179.4037 -58.8655 61.4511 57.2293 177.7675 -61.9159 59.4194 -61.0305 178.296 179.157 58.7071 -61.9664 -58.8085 -179.2583 60.0681 -179.5067 0.823 -0.1794 -179.8497 179.3799 -0.389 0.0753 -179.6937 0.1701 -179.9076 179.8385 -0.2391 0.0394 -179.8862 179.8128 -0.1128 -0.0519 179.8629 -179.9739 -0.0591 -0.0518 -179.9667 179.8734 -0.0414 -179.572 1.0676 0.3668 -178.9935 179.7712 -0.0599 -0.1716 179.9973 -0.2877 179.9451 179.0592 -0.708 -0.1099 -179.9974 179.7214 -0.1661 0.0074 179.7786 -179.9027 -0.1316 0.1928 -179.9183 -179.9003 -0.0114 179.9121 -0.1289 0.0049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.619122"
                                 y3="-0.336688"
                                 z3="1.227574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.743914"
                                 y3="0.356769"
                                 z3="-0.255706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.190248"
                                 y3="1.321892"
                                 z3="1.679997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.741793"
                                 y3="-1.501222"
                                 z3="-0.437622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.582934"
                                 y3="-1.089019"
                                 z3="-0.616057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.139379"
                                 y3="-1.408738"
                                 z3="0.13275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.69139"
                                 y3="-0.01963"
                                 z3="-0.206971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.126936"
                                 y3="-1.639814"
                                 z3="1.647603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.933654"
                                 y3="-2.549132"
                                 z3="-0.533359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.198756"
                                 y3="1.100801"
                                 z3="0.48261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.666357"
                                 y3="0.169622"
                                 z3="-1.195217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.617248"
                                 y3="-0.91705"
                                 z3="0.155475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.679043"
                                 y3="2.380104"
                                 z3="0.197045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.149194"
                                 y3="1.451589"
                                 z3="-1.480197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.658811"
                                 y3="2.559499"
                                 z3="-0.784964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.871981"
                                 y3="-0.625533"
                                 z3="-0.242048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.115945"
                                 y3="0.085576"
                                 z3="0.950063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.93529"
                                 y3="-0.906406"
                                 z3="-1.1355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.466676"
                                 y3="0.235507"
                                 z3="0.358395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.40539"
                                 y3="0.510628"
                                 z3="1.242718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.220286"
                                 y3="-0.474713"
                                 z3="-0.829413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.812039"
                                 y3="0.7042"
                                 z3="0.70873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.743504"
                                 y3="-2.632488"
                                 z3="1.908057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.48532"
                                 y3="-0.912972"
                                 z3="2.175402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.134378"
                                 y3="-1.543231"
                                 z3="2.066922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.50277"
                                 y3="-3.529537"
                                 z3="-0.293212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.978963"
                                 y3="-2.464691"
                                 z3="-1.624039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.967897"
                                 y3="-2.560148"
                                 z3="-0.163975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.688645"
                                 y3="-1.864317"
                                 z3="-1.386506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.422771"
                                 y3="0.973077"
                                 z3="1.246398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.065604"
                                 y3="-0.673713"
                                 z3="-1.75567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.28724"
                                 y3="3.238929"
                                 z3="0.740383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.90986"
                                 y3="1.583761"
                                 z3="-2.24746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.534405"
                                 y3="-1.603789"
                                 z3="-1.497517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.035077"
                                 y3="3.556325"
                                 z3="-1.006573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.294174"
                                 y3="0.302255"
                                 z3="1.64415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.758853"
                                 y3="-1.454265"
                                 z3="-2.057259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.607001"
                                 y3="1.064308"
                                 z3="2.166157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.05097"
                                 y3="-0.684454"
                                 z3="-1.51099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.655807"
                                 y3="0.67341"
                                 z3="-0.020374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 18 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.19349999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18N2O3/c1-17(2,13-6-4-3-5-7-13)19-16(22)18-14-10-8-12(9-11-14)15(20)21/h3-11,18-20H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,13,14,10,11,20,21,17,18,19,7,16,22,12,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:40O1OO1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s7;s7;s1s4s5;s10;s11;s13s14;s5;s16;s16;;s17s19;s18s19;s2s3s19;s8;s8;s8;s9;s9;s9;s4;s10;s11;s13;s14;s5;s15;s17;s18;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6678009 0.1036399 0.0983405</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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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.0009 3.6881 -1.6872 -1.3305 -6.0050 4.5119</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">53.6576 33.0834 -34.2906 -32.6806 -21.4968 -103.5084 -21.1228 -9.0503 -19.1075 -12.4466</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10697.3221 -1447.0182 -865.2674 -103.6321 -644.9384 -153.5503 -22.3218 -457.6174 -2.8581 -2187.2370 -2231.1837 -387.5854 -165.8402 -159.9380 -75.5389</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.60107"
                                 y3="-0.242437"
                                 z3="1.39259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.932947"
                                 y3="0.170511"
                                 z3="-0.310149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.352507"
                                 y3="1.378062"
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                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
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                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
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                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
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                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
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                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
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                           <bond atomRefs2="a16 a17" order="S"/>
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                           <bond atomRefs2="a17 a36" order="S"/>
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                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 18 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.19349999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18N2O3/c1-17(2,13-6-4-3-5-7-13)19-16(22)18-14-10-8-12(9-11-14)15(20)21/h3-11,18-20H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,13,14,10,11,20,21,17,18,19,7,16,22,12,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:40O1OO1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s7;s7;s1s4s5;s10;s11;s13s14;s5;s16;s16;;s17s19;s18s19;s2s3s19;s8;s8;s8;s9;s9;s9;s4;s10;s11;s13;s14;s5;s15;s17;s18;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.034923 10.606899 1.795892 1.793108 0.000000 4.566021 10.798334 10.940181 2.636277 4.526802 2.181007 3.526475 2.726207 1.103699 4.730894 4.013440 3.812991 5.973956 5.428292 6.273128 5.897555 6.743074 6.689816 8.698358 8.099758 8.058206 10.164463 2.475456 3.736466 3.081125 0.000000 4.959538 11.056713 11.275309 2.693705 4.751841 2.219532 2.854555 3.502395 1.107224 4.196359 2.864957 4.084906 5.189959 4.192411 5.197555 6.159189 7.074662 6.892173 8.988262 8.434508 8.286096 10.464444 3.759972 4.381664 3.768476 1.794381 0.000000 5.188982 12.085527 12.046275 3.403355 5.668695 2.197472 2.855581 2.756764 1.102825 4.213915 2.849543 4.672091 5.209861 4.188054 5.208436 7.054604 7.741564 7.989347 9.884376 9.141895 9.353782 11.354349 3.067956 3.785010 2.524549 1.785016 1.787457 0.000000 3.229337 8.734926 8.950658 1.023318 2.451013 2.133076 2.958176 3.391669 2.494613 3.680009 3.774271 2.074024 4.860635 4.937608 5.398953 3.838296 4.820649 4.599899 6.652679 6.144000 5.978605 8.126254 3.553562 3.818121 4.232520 2.692265 2.347075 3.565694 0.000000 2.282353 9.462853 8.762602 2.921666 4.030549 2.748260 2.179646 2.968348 4.262835 1.095618 3.431901 2.780782 2.174816 3.915423 3.443255 4.817861 4.731479 6.145386 7.102445 5.988521 7.157453 8.405662 3.858863 2.364452 3.532066 4.895168 4.684256 4.708821 3.692879 0.000000 5.622004 12.386579 12.308328 3.899898 6.118301 2.831152 2.187251 3.913366 2.521670 3.439591 1.094526 5.132486 3.910813 2.163305 3.431386 7.443258 8.076392 8.377020 10.199630 9.444958 9.705020 11.644206 4.667655 4.583174 3.721884 3.602448 2.308196 2.260915 3.882800 4.349641 0.000000 4.648370 10.888382 10.037143 5.099792 6.137265 4.739978 3.451093 5.124190 6.020381 2.171349 3.912453 5.095197 1.095923 3.434172 2.180614 6.751891 6.528443 7.964835 8.665411 7.565392 8.833350 9.816184 6.152372 4.596270 5.313376 6.894090 6.202718 6.228614 5.612727 2.496734 5.006735 0.000000 6.920258 13.497289 13.237180 5.707622 7.661798 4.780611 3.452472 5.715499 4.934375 3.915935 2.176911 6.666959 3.435395 1.096152 2.178231 8.809477 9.235564 9.780016 11.334137 10.506785 10.989383 12.690698 6.679602 6.037424 5.434632 6.035069 4.667650 4.655000 5.730370 5.011549 2.480125 4.345026 0.000000 3.237517 6.697592 7.138723 2.436906 1.022486 3.925231 4.813096 4.696579 4.437726 5.096895 5.820519 2.091555 6.261489 6.868388 7.066286 2.064959 3.376546 2.518366 4.742556 4.507473 3.918188 6.201795 4.540232 4.811713 5.735764 4.241924 4.390295 5.528397 2.159991 4.695058 6.032342 6.743416 7.723984 0.000000 6.569185 12.852530 12.257399 6.183479 7.690112 5.504879 3.951588 6.196494 6.288131 3.446142 3.445901 6.673551 2.184553 2.180920 1.095833 8.546309 8.620659 9.625968 10.694694 9.734125 10.634287 11.909944 7.278211 6.062538 6.079365 7.349274 6.211865 6.224036 6.427258 4.348711 4.334573 2.517609 2.514600 8.033563 0.000000 2.184154 5.846998 4.993039 4.165341 2.749832 5.168418 5.593312 5.117793 6.469876 4.947198 6.949681 2.782264 5.876637 7.642851 7.184248 2.177065 1.090481 3.446332 3.456042 2.180445 3.931581 4.674163 5.192227 4.411626 6.127311 6.485278 6.856193 7.309148 4.754169 3.946355 7.632313 5.775950 8.711729 3.751177 7.983977 0.000000 4.898368 4.821323 5.846250 4.688877 2.631236 6.188759 6.966730 6.875727 6.673950 7.052120 7.946040 4.047995 8.072390 8.868795 8.931456 2.189137 3.455929 1.097897 3.438820 3.911124 2.166119 4.700894 6.635759 6.853705 7.945802 6.395947 6.523693 7.772320 4.355354 6.541044 8.186433 8.373866 9.703156 2.275773 9.802753 4.352921 0.000000 4.705635 4.059671 2.584274 6.548638 4.665700 7.663130 8.041725 7.612323 8.907431 7.289212 9.356286 5.170305 8.018978 9.938706 9.340627 3.440000 2.172272 3.908178 2.166882 1.095122 3.432234 2.673271 7.595055 6.876172 8.616484 8.847495 9.214666 9.792308 6.977381 6.298279 10.063023 7.708286 10.992276 5.489973 10.012080 2.522142 5.006061 0.000000 6.419288 2.416493 4.015894 6.883344 4.594165 8.371304 9.039078 8.871492 9.042909 8.842919 10.107525 5.938443 9.734266 10.900319 10.734201 3.452361 3.934485 2.172933 2.175349 3.436642 1.093276 2.759364 8.626607 8.629804 9.971963 8.767299 8.959703 10.126962 6.705605 8.166462 10.478246 9.798859 11.784718 4.609597 11.507503 5.024828 2.500460 4.330078 0.000000 8.587627 0.994374 2.370991 9.691984 7.381343 11.099358 11.628283 11.363836 12.002414 11.122885 12.797043 8.513131 11.849313 13.437091 12.999522 6.003512 5.694117 5.172687 3.252607 4.444896 3.770794 1.962795 11.157886 10.876845 12.453101 11.766656 12.035962 13.043919 9.708610 10.290363 13.330216 11.637391 14.385992 7.683064 13.648557 6.617814 5.812814 4.594449 3.382410 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6837940 0.0981593 0.0927762</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= 240 240 240 240 240 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 14196 NPrTT= 72906 LenC2= 11513 LenP2D= 36241.</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= 256 RedAO= T EigKep= 5.89D-04 NBF= 256</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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= 238 238 238 238 239 MxSgAt= 40 MxSgA2= 40.</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">-992.058521299371</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.983001659071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.075519640300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.363284963357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.380283304286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.351031960675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012253002682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.487052240929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136020280253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.539700789712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052648548784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.540775018287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001074228575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.541267839301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000492821014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.541309229226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041389925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.541215995081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000093234145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.541215007310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000987771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.541216690850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001683540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.541216707134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.541216773512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.541216779700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.541216779779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.541216779836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.541216779860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-992.541216780</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">9.885956739555e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.647817670552e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.000386945581e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=549795334.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      218310 IEndB=      218310 NGot=   939524096 MDV=   398215931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   398215931 LenY=   398149954</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  32896 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.39419549e+00 -1.27298835e+00 -1.79165014e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 8 8 7 7 6 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000488635 0.030530424 0.055027202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013438309 -0.011938611 -0.026325261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008584547 0.036491774 0.062396056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003832036 0.000620110 0.008657205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005306514 0.001923068 0.006377238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006712619 -0.005150342 -0.006609027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000658931 -0.008556336 0.002636155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005247147 0.004406741 0.013633353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003228515 -0.002078611 0.003030159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008529569 0.002449966 0.011374875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004022834 -0.004177246 -0.005239428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005627229 -0.034019614 -0.061887955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003873051 0.006533213 0.004223838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006353289 0.001194694 -0.007229849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004014813 0.010068270 -0.002594850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015500768 -0.008121302 -0.010236365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011550478 0.005344030 0.013793177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001677442 0.000596908 0.001764436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003522574 0.004299941 0.006446062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006062440 0.003977097 0.004997022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009087957 -0.003501193 -0.009327627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005861599 -0.023805325 -0.040578813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001784382 -0.006697358 -0.001526153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002662439 -0.002498327 -0.002454941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007173939 -0.000396311 -0.001390055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004524457 -0.002188396 0.002275739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001118544 0.001096835 -0.007524848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003518877 0.001588223 0.001203860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001517412 -0.000762047 -0.003658698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002016010 0.000839650 -0.001819890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001988081 -0.003038621 -0.001246754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001645287 0.003412985 0.002291576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003721931 0.000736994 -0.003641435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000912717 -0.000050795 0.000508410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002060203 0.004711748 -0.001148289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003770700 -0.002101208 -0.005115185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002561058 -0.003501980 -0.005477053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000851705 -0.000087396 -0.000503771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000590121 0.000634236 0.001325452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003860770 0.001214112 0.003574430</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062396056</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013003871</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">-992.555867044475</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.555882060227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015015752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.555881925313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000134914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.555882133323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000208010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.555882150996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.555882158213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.555882158582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.555882158573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.555882158587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-992.555882159</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.876642847149e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.597412512489e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.975633049418e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=549795334.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      218310 IEndB=      218310 NGot=   939524096 MDV=   398215931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   398215931 LenY=   398149954</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  32896 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="256">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256</array>
                     <array dataType="xsd:string" dictRef="x:label" size="256">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 V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="256">-18.801120 -18.754742 -18.743438 -14.053874 -14.036720 -10.043853 -10.028101 -9.972680 -9.971171 -9.921903 -9.919694 -9.919177 -9.917298 -9.914564 -9.908196 -9.907811 -9.906786 -9.906389 -9.906079 -9.905121 -9.898784 -9.886626 -1.004560 -0.972986 -0.923613 -0.881215 -0.855526 -0.785770 -0.776252 -0.733416 -0.696796 -0.687766 -0.675021 -0.667173 -0.634100 -0.618997 -0.584788 -0.570020 -0.549306 -0.542764 -0.536546 -0.515556 -0.514036 -0.491719 -0.473619 -0.463979 -0.434696 -0.415625 -0.412795 -0.404213 -0.402775 -0.400669 -0.395054 -0.393421 -0.388558 -0.385286 -0.375981 -0.367502 -0.361479 -0.353684 -0.352594 -0.343902 -0.340051 -0.332511 -0.330191 -0.320892 -0.317749 -0.308526 -0.302925 -0.293471 -0.280900 -0.265390 -0.237489 -0.235230 -0.227153 -0.225767 -0.221388 -0.218390 -0.202337 -0.082365 -0.045296 -0.042489 -0.037964 -0.017130 0.018110 0.021643 0.046441 0.067496 0.078767 0.080527 0.092620 0.102514 0.108219 0.110893 0.115269 0.117734 0.130169 0.133529 0.139763 0.144104 0.150190 0.152043 0.157102 0.161059 0.165584 0.173410 0.177696 0.180658 0.189476 0.197514 0.201457 0.207525 0.212540 0.220331 0.226671 0.238561 0.244030 0.250772 0.256327 0.257430 0.265216 0.275796 0.279745 0.280393 0.286902 0.290791 0.299448 0.300915 0.312352 0.314170 0.318726 0.328618 0.333027 0.333967 0.337216 0.347979 0.351756 0.355780 0.361045 0.365663 0.371412 0.376968 0.377672 0.382149 0.392524 0.399659 0.401274 0.404657 0.408771 0.420082 0.421513 0.426073 0.426432 0.429250 0.433152 0.437073 0.443779 0.458324 0.467100 0.474905 0.485119 0.488397 0.497292 0.503289 0.515359 0.524667 0.553174 0.573408 0.585981 0.595736 0.609629 0.614340 0.624400 0.624607 0.634385 0.636824 0.648468 0.654621 0.660671 0.667070 0.693448 0.701979 0.709438 0.720538 0.742089 0.776535 0.784311 0.798580 0.802649 0.813627 0.822256 0.832684 0.842351 0.866649 0.872868 0.889931 0.906767 0.921099 0.927584 0.948785 0.951471 0.961437 0.964752 0.991905 1.015625 1.035318 1.046541 1.048101 1.060803 1.063481 1.079121 1.091390 1.104999 1.119400 1.135823 1.157485 1.165682 1.176214 1.194071 1.222214 1.229938 1.256835 1.285069 1.316302 1.361539 1.382386 1.416251 1.432678 1.471777 1.519370 1.534972 1.584972 1.729232 1.774073 22.260366 22.327591 22.390700 22.479148 22.544371 22.558772 22.567918 22.571830 22.594569 22.620361 22.645531 22.651177 22.684966 22.697294 22.719932 22.772750 22.784747 31.467926 31.528542 41.467878 41.553055 41.574337</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="256">29.116387 29.117289 29.117019 22.044907 22.045591 15.960099 15.956939 15.961239 15.957283 15.953878 15.954337 15.954790 15.955288 15.954348 15.955416 15.954766 15.956081 15.954065 15.955495 15.955599 15.953946 15.955679 2.502189 2.338931 2.847236 2.185280 1.866570 1.536378 1.537179 1.539758 1.734923 1.614339 1.584412 1.596676 1.355895 1.726329 1.622450 1.518811 1.636058 1.469705 1.686734 1.518917 1.528311 1.293723 1.102403 1.639803 1.294631 1.507206 1.604940 1.257494 1.385811 1.343785 1.688618 1.469829 1.480256 1.433639 1.416399 1.682439 1.331514 1.238853 1.701589 1.211854 1.251670 1.259421 2.061508 1.123267 1.215425 1.494928 1.405984 1.398788 1.585669 2.313185 1.421586 1.598895 1.272659 2.310585 1.904512 1.854944 1.636815 1.893916 1.392428 1.468696 1.386443 2.192336 1.312092 2.016094 1.578029 1.268665 1.749647 1.354661 1.370982 1.304730 1.240750 1.753154 1.517996 1.562523 1.259931 1.473506 1.173547 1.908260 1.271396 1.494175 1.468938 1.494237 1.604629 1.551157 1.384280 1.587835 1.324139 1.207873 1.436997 1.475551 1.528283 1.283403 1.281586 1.479246 1.288047 1.271511 1.341543 1.531916 1.375844 1.726754 1.559394 1.449648 1.443812 1.487054 1.942692 1.535249 1.521922 1.715317 1.658295 1.562687 1.567738 1.477327 1.613982 1.324359 1.797298 1.945890 1.671471 1.866294 2.032947 1.818570 1.629865 1.754869 1.932632 1.996259 1.887835 1.797685 2.162452 2.041562 2.146420 2.212873 1.719958 2.139366 1.824146 1.974237 2.201840 1.920443 2.218410 1.957084 2.125319 1.825933 2.300106 2.296720 1.891684 2.293334 2.134172 2.210378 2.205527 2.406568 2.475569 2.798295 3.179221 2.780679 2.527456 1.917519 2.342764 2.013955 2.409950 2.216169 2.294507 2.680288 2.405603 2.571353 2.503641 2.662347 2.533004 2.656532 2.812032 2.602937 2.666751 3.021110 2.730022 2.687307 2.629726 2.865537 2.898720 2.835612 2.932041 2.971250 2.955699 3.005058 2.945323 2.949959 2.878186 2.789610 2.855143 3.058887 2.780896 2.769832 2.814535 2.790469 2.839229 2.710822 2.724414 2.693822 2.680886 2.753040 2.637500 2.860256 2.673656 2.692804 2.997716 2.800807 2.836335 3.015485 3.645293 3.160168 3.042400 2.989494 3.931388 4.821810 5.189246 5.119181 57.411437 57.409073 57.394811 57.406393 57.413188 57.406113 57.406933 57.403210 57.398762 57.396345 57.390481 57.397661 57.391557 57.395485 57.398768 57.382456 57.382168 80.071152 80.072576 105.853816 105.841338 105.844134</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.876642847149D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4936.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-13T05:06:28.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O N N C 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.282347 -0.458115 -0.233081 -0.453454 -0.516363 0.159942 0.486960 -0.736423 -0.804304 -0.346556 -0.421904 0.344388 -0.287862 -0.251511 -0.241815 0.482176 -0.315541 -0.457760 0.258652 -0.385784 -0.308528 0.105409 0.217545 0.276424 0.227372 0.243883 0.210067 0.241439 0.282169 0.280359 0.237286 0.233136 0.227414 0.289480 0.233095 0.312361 0.228682 0.267213 0.276347 0.379549</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="74">-10.04385 -10.02810 -9.97268 -9.97117 -9.92190 -9.91969 -9.91918 -9.91730 -9.91456 -9.90820 -9.90781 -9.90679 -9.90639 -9.90608 -9.90512 -9.89878 -9.88663 -1.00456 -0.97299 -0.92361 -0.88121 -0.85553 -0.78577 -0.77625 -0.73342 -0.69680 -0.68777 -0.67502 -0.66717 -0.63410 -0.61900 -0.58479 -0.57002 -0.54931 -0.54276 -0.53655 -0.51556 -0.51404 -0.49172 -0.47362 -0.46398 -0.43470 -0.41562 -0.41280 -0.40421 -0.40278 -0.40067 -0.39505 -0.39342 -0.38856 -0.38529 -0.37598 -0.36750 -0.36148 -0.35368 -0.35259 -0.34390 -0.34005 -0.33251 -0.33019 -0.32089 -0.31775 -0.30853 -0.30292 -0.29347 -0.28090 -0.26539 -0.23749 -0.23523 -0.22715 -0.22577 -0.22139 -0.21839 -0.20234</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.08237 -0.04530 -0.04249 -0.03796 -0.01713 0.01811 0.02164 0.04644 0.06750 0.07877 0.08053 0.09262 0.10251 0.10822 0.11089 0.11527 0.11773 0.13017 0.13353 0.13976 0.14410 0.15019 0.15204 0.15710 0.16106 0.16558 0.17341 0.17770 0.18066 0.18948 0.19751 0.20146 0.20752 0.21254 0.22033 0.22667 0.23856 0.24403 0.25077 0.25633 0.25743 0.26522 0.27580 0.27974 0.28039 0.28690 0.29079 0.29945 0.30092 0.31235 0.31417 0.31873 0.32862 0.33303 0.33397 0.33722 0.34798 0.35176 0.35578 0.36105 0.36566 0.37141 0.37697 0.37767 0.38215 0.39252 0.39966 0.40127 0.40466 0.40877 0.42008 0.42151 0.42607 0.42643 0.42925 0.43315 0.43707 0.44378 0.45832 0.46710 0.47490 0.48512 0.48840 0.49729 0.50329 0.51536 0.52467 0.55317 0.57341 0.58598 0.59574 0.60963 0.61434 0.62440 0.62461 0.63439 0.63682 0.64847 0.65462 0.66067 0.66707 0.69345 0.70198 0.70944 0.72054 0.74209 0.77654 0.78431 0.79858 0.80265 0.81363 0.82226 0.83268 0.84235 0.86665 0.87287 0.88993 0.90677 0.92110 0.92758 0.94878 0.95147 0.96144 0.96475 0.99190 1.01563 1.03532 1.04654 1.04810 1.06080 1.06348 1.07912 1.09139 1.10500 1.11940 1.13582 1.15748 1.16568 1.17621 1.19407 1.22221 1.22994 1.25684 1.28507 1.31630 1.36154 1.38239 1.41625 1.43268 1.47178 1.51937 1.53497 1.58497 1.72923 1.77407 22.26037 22.32759 22.39070 22.47915 22.54437 22.55877 22.56792 22.57183 22.59457 22.62036 22.64553 22.65118 22.68497 22.69729 22.71993 22.77275 22.78475 31.46793 31.52854 41.46788 41.55305 41.57434</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="256">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="256">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|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="256">-18.80112 -18.75474 -18.74344 -14.05387 -14.03672 -10.04385 -10.02810 -9.97268 -9.97117 -9.92190 -9.91969 -9.91918 -9.91730 -9.91456 -9.90820 -9.90781 -9.90679 -9.90639 -9.90608 -9.90512 -9.89878 -9.88663 -1.00456 -0.97299 -0.92361 -0.88121 -0.85553 -0.78577 -0.77625 -0.73342 -0.69680 -0.68777 -0.67502 -0.66717 -0.63410 -0.61900 -0.58479 -0.57002 -0.54931 -0.54276 -0.53655 -0.51556 -0.51404 -0.49172 -0.47362 -0.46398 -0.43470 -0.41562 -0.41280 -0.40421 -0.40278 -0.40067 -0.39505 -0.39342 -0.38856 -0.38529 -0.37598 -0.36750 -0.36148 -0.35368 -0.35259 -0.34390 -0.34005 -0.33251 -0.33019 -0.32089 -0.31775 -0.30853 -0.30292 -0.29347 -0.28090 -0.26539 -0.23749 -0.23523 -0.22715 -0.22577 -0.22139 -0.21839 -0.20234 -0.08237 -0.04530 -0.04249 -0.03796 -0.01713 0.01811 0.02164 0.04644 0.06750 0.07877 0.08053 0.09262 0.10251 0.10822 0.11089 0.11527 0.11773 0.13017 0.13353 0.13976 0.14410 0.15019 0.15204 0.15710 0.16106 0.16558 0.17341 0.17770 0.18066 0.18948 0.19751 0.20146 0.20752 0.21254 0.22033 0.22667 0.23856 0.24403 0.25077 0.25633 0.25743 0.26522 0.27580 0.27974 0.28039 0.28690 0.29079 0.29945 0.30092 0.31235 0.31417 0.31873 0.32862 0.33303 0.33397 0.33722 0.34798 0.35176 0.35578 0.36105 0.36566 0.37141 0.37697 0.37767 0.38215 0.39252 0.39966 0.40127 0.40466 0.40877 0.42008 0.42151 0.42607 0.42643 0.42925 0.43315 0.43707 0.44378 0.45832 0.46710 0.47490 0.48512 0.48840 0.49729 0.50329 0.51536 0.52467 0.55317 0.57341 0.58598 0.59574 0.60963 0.61434 0.62440 0.62461 0.63439 0.63682 0.64847 0.65462 0.66067 0.66707 0.69345 0.70198 0.70944 0.72054 0.74209 0.77654 0.78431 0.79858 0.80265 0.81363 0.82226 0.83268 0.84235 0.86665 0.87287 0.88993 0.90677 0.92110 0.92758 0.94878 0.95147 0.96144 0.96475 0.99190 1.01563 1.03532 1.04654 1.04810 1.06080 1.06348 1.07912 1.09139 1.10500 1.11940 1.13582 1.15748 1.16568 1.17621 1.19407 1.22221 1.22994 1.25684 1.28507 1.31630 1.36154 1.38239 1.41625 1.43268 1.47178 1.51937 1.53497 1.58497 1.72923 1.77407 22.26037 22.32759 22.39070 22.47915 22.54437 22.55877 22.56792 22.57183 22.59457 22.62036 22.64553 22.65118 22.68497 22.69729 22.71993 22.77275 22.78475 31.46793 31.52854 41.46788 41.55305 41.57434</array>
                        <matrix cols="256"
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.38984429e+00 -1.36703446e+00 -1.86874468e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.5326 -3.4747 -4.7499</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8640</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.1181 -122.0864 -130.7802</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.0056 -5.5190 4.4707</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.4565 4.5751 -4.1186 -3.0056 -5.5190 4.4707</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">25.9459 31.0502 -36.8014 -37.4423 -27.6116 -107.9649 -15.1513 -8.1870 -19.5616 -12.2504</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11315.5784 -1463.5280 -818.0488 -109.2632 -649.7306 -76.6022 -37.4127 -482.2432 -19.4777 -2337.3543 -2377.7867 -387.0165 -178.4152 -182.7430 -27.9366</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">-992.5558822</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.717E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.87E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.3393999,3.4015094,-3.0621095,-2.2345806,-4.1032064,3.323824</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H18N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3898443 -1.3670345 -1.8687447</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.60106958"
                        y3="-0.2424368"
                        z3="1.39259037">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000041436 -0.000023991 -0.000029276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000015676 0.000022665 0.000057737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000001 -0.000078463 -0.000082511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000023586 -0.000067698 -0.000089613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000066904 -0.000015710 0.000008533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000046085 0.000115886 0.000039926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000016786 -0.000021746 0.000007802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000017254 -0.000048569 0.000003990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000035755 -0.000032006 0.000003893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000018332 0.000018441 -0.000006916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000008135 0.000025627 -0.000016440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005657 0.000058568 0.000043767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000023290 0.000010639 -0.000023381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010233 -0.000003132 0.000007931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000017394 -0.000010087 0.000015625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000045594 0.000034080 0.000023415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000054008 -0.000001437 -0.000010000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009100 -0.000023552 -0.000027517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000072572 0.000017534 0.000029999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000049382 -0.000017642 -0.000007762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000008514 0.000008542 0.000015883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000052749 0.000029873 0.000004192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004925 0.000022774 0.000002427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000014999 -0.000025755 -0.000002717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000016389 -0.000002847 -0.000005352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000018158 -0.000002407 -0.000013981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000008206 -0.000014523 0.000020188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000019246 0.000001118 0.000001114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005407 0.000000941 0.000004502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000010222 0.000000725 -0.000011956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005860 0.000041286 0.000007349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004688 -0.000008036 -0.000000435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000009765 0.000008407 0.000008281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000314 -0.000005649 -0.000008182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000005765 -0.000009722 -0.000000479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000013066 -0.000006050 0.000005237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000004030 0.000013053 0.000019478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000004593 -0.000003017 0.000001549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000496 -0.000000091 0.000003429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000010800 -0.000008030 0.000000270</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="6.93294719"
                        y3="0.17051148"
                        z3="-0.31014927"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.35250702"
                        y3="1.37806212"
                        z3="1.58768918"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.67970773"
                        y3="-1.32317836"
                        z3="-0.41089219"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.64001281"
                        y3="-1.11568173"
                        z3="-0.41676478"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.11280217"
                        y3="-1.34152496"
                        z3="0.04785465"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.78772784"
                        y3="0.0274215"
                        z3="-0.24300827"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.20274449"
                        y3="-1.67486291"
                        z3="1.56134588"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.76607394"
                        y3="-2.50394313"
                        z3="-0.74306732"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.2653544"
                        y3="1.20337542"
                        z3="0.36364128"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.92191806"
                        y3="0.15262038"
                        z3="-1.08431554"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.5679548"
                        y3="-0.84214763"
                        z3="0.27678015"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.85936047"
                        y3="2.46116129"
                        z3="0.13002329"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.51957255"
                        y3="1.41400869"
                        z3="-1.31727898"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.99113544"
                        y3="2.57443766"
                        z3="-0.71189739"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.942593"
                        y3="-0.65941939"
                        z3="-0.11189767"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.24595287"
                        y3="0.16973983"
                        z3="1.00646528"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.99336155"
                        y3="-1.06394504"
                        z3="-0.9876778"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.61982969"
                        y3="0.17984319"
                        z3="0.35005216"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.57215865"
                        y3="0.57941216"
                        z3="1.22108584"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.31423958"
                        y3="-0.65148819"
                        z3="-0.76002447"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.99527762"
                        y3="0.6434118"
                        z3="0.63220993"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.71354666"
                        y3="-2.64340759"
                        z3="1.77096218"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.71981358"
                        y3="-0.90474803"
                        z3="2.17856802"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.26756134"
                        y3="-1.74627468"
                        z3="1.8445826"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.23981958"
                        y3="-3.44591313"
                        z3="-0.51090232"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.72622294"
                        y3="-2.33962663"
                        z3="-1.83730558"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.82391588"
                        y3="-2.62500909"
                        z3="-0.45577423"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.56296533"
                        y3="-1.53855462"
                        z3="-1.40445343"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.3877468"
                        y3="1.12663569"
                        z3="1.01502045"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.35696709"
                        y3="-0.72881879"
                        z3="-1.56575457"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.43919038"
                        y3="3.35406244"
                        z3="0.60671211"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.39711338"
                        y3="1.48602911"
                        z3="-1.97018368"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.57958856"
                        y3="-1.74287596"
                        z3="-1.22203066"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.45321227"
                        y3="3.55182153"
                        z3="-0.89094033"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.44465194"
                        y3="0.46483322"
                        z3="1.68468831"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.76630206"
                        y3="-1.70284169"
                        z3="-1.85117763"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.81986695"
                        y3="1.2174654"
                        z3="2.07596586"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.11782085"
                        y3="-0.96285643"
                        z3="-1.43275056"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.82858737"
                        y3="0.52140387"
                        z3="-0.05819087"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.19349999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H18N2O3/c1-17(2,13-6-4-3-5-7-13)19-16(22)18-14-10-8-12(9-11-14)15(20)21/h3-11,18-20H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,13,14,10,11,20,21,17,18,19,7,16,22,12,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:40O1OO1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s7;s7;s1s4s5;s10;s11;s13s14;s5;s16;s16;;s17s19;s18s19;s2s3s19;s8;s8;s8;s9;s9;s9;s4;s10;s11;s13;s14;s5;s15;s17;s18;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000186852</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Oct-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H18N2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.60107"
                        y3="-0.24244"
                        z3="1.39259"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.93295"
                        y3="0.17051"
                        z3="-0.31015"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.35251"
                        y3="1.37806"
                        z3="1.58769"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.67971"
                        y3="-1.32318"
                        z3="-0.41089"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.64001"
                        y3="-1.11568"
                        z3="-0.41677"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.1128"
                        y3="-1.34153"
                        z3="0.04786"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.78773"
                        y3="0.02742"
                        z3="-0.24301"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.20274"
                        y3="-1.67486"
                        z3="1.56135"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.76607"
                        y3="-2.50394"
                        z3="-0.74307"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.26535"
                        y3="1.20338"
                        z3="0.36364"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.92192"
                        y3="0.15262"
                        z3="-1.08432"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.56796"
                        y3="-0.84215"
                        z3="0.27678"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.85936"
                        y3="2.46116"
                        z3="0.13002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.51957"
                        y3="1.41401"
                        z3="-1.31728"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.99113"
                        y3="2.57444"
                        z3="-0.7119"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.94259"
                        y3="-0.65942"
                        z3="-0.1119"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.24595"
                        y3="0.16974"
                        z3="1.00646"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.99336"
                        y3="-1.06394"
                        z3="-0.98768"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.61983"
                        y3="0.17984"
                        z3="0.35005"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.57216"
                        y3="0.57941"
                        z3="1.22109"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.31424"
                        y3="-0.65149"
                        z3="-0.76002"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.99528"
                        y3="0.64341"
                        z3="0.63221"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.71355"
                        y3="-2.64341"
                        z3="1.77096"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.71981"
                        y3="-0.90475"
                        z3="2.17857"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.26756"
                        y3="-1.74628"
                        z3="1.84458"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.23982"
                        y3="-3.44591"
                        z3="-0.5109"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.72622"
                        y3="-2.33963"
                        z3="-1.83731"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.82392"
                        y3="-2.62501"
                        z3="-0.45577"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.56297"
                        y3="-1.53856"
                        z3="-1.40445"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.38775"
                        y3="1.12664"
                        z3="1.01502"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.35697"
                        y3="-0.72882"
                        z3="-1.56576"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.43919"
                        y3="3.35406"
                        z3="0.60671"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.39711"
                        y3="1.48603"
                        z3="-1.97018"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.57959"
                        y3="-1.74288"
                        z3="-1.22203"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.45321"
                        y3="3.55182"
                        z3="-0.89094"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.44465"
                        y3="0.46483"
                        z3="1.68469"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.7663"
                        y3="-1.70284"
                        z3="-1.85118"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.81987"
                        y3="1.21747"
                        z3="2.07597"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.11782"
                        y3="-0.96286"
                        z3="-1.43275"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.82859"
                        y3="0.5214"
                        z3="-0.05819"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <formula concise="C 17 H 18 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.19349999999986</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/C17H18N2O3/c1-17(2,13-6-4-3-5-7-13)19-16(22)18-14-10-8-12(9-11-14)15(20)21/h3-11,18-20H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,13,14,10,11,20,21,17,18,19,7,16,22,12,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:40O1OO1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s7;s7;s1s4s5;s10;s11;s13s14;s5;s16;s16;;s17s19;s18s19;s2s3s19;s8;s8;s8;s9;s9;s9;s4;s10;s11;s13;s14;s5;s15;s17;s18;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4591.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=000186852-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000186852</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 14 14 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 2 2 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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 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">0.000190 0.000063 0.094621 0.027360</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.334050e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1641.5593170029</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">600</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.60107"
                                 y3="-0.242437"
                                 z3="1.39259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.932947"
                                 y3="0.170511"
                                 z3="-0.310149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.352507"
                                 y3="1.378062"
                                 z3="1.587689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.679708"
                                 y3="-1.323178"
                                 z3="-0.410892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.640013"
                                 y3="-1.115682"
                                 z3="-0.416765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.112802"
                                 y3="-1.341525"
                                 z3="0.047855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.787728"
                                 y3="0.027421"
                                 z3="-0.243008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.202744"
                                 y3="-1.674863"
                                 z3="1.561346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.766074"
                                 y3="-2.503943"
                                 z3="-0.743067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.265354"
                                 y3="1.203375"
                                 z3="0.363641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.921918"
                                 y3="0.15262"
                                 z3="-1.084316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.567955"
                                 y3="-0.842148"
                                 z3="0.27678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.85936"
                                 y3="2.461161"
                                 z3="0.130023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.519573"
                                 y3="1.414009"
                                 z3="-1.317279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.991135"
                                 y3="2.574438"
                                 z3="-0.711897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.942593"
                                 y3="-0.659419"
                                 z3="-0.111898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.245953"
                                 y3="0.16974"
                                 z3="1.006465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.993362"
                                 y3="-1.063945"
                                 z3="-0.987678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.61983"
                                 y3="0.179843"
                                 z3="0.350052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.572159"
                                 y3="0.579412"
                                 z3="1.221086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.31424"
                                 y3="-0.651488"
                                 z3="-0.760024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.995278"
                                 y3="0.643412"
                                 z3="0.63221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.713547"
                                 y3="-2.643408"
                                 z3="1.770962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.719814"
                                 y3="-0.904748"
                                 z3="2.178568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.267561"
                                 y3="-1.746275"
                                 z3="1.844583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.23982"
                                 y3="-3.445913"
                                 z3="-0.510902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.726223"
                                 y3="-2.339627"
                                 z3="-1.837306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.823916"
                                 y3="-2.625009"
                                 z3="-0.455774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.562965"
                                 y3="-1.538555"
                                 z3="-1.404453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.387747"
                                 y3="1.126636"
                                 z3="1.01502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.356967"
                                 y3="-0.728819"
                                 z3="-1.565755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.43919"
                                 y3="3.354062"
                                 z3="0.606712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.397113"
                                 y3="1.486029"
                                 z3="-1.970184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.579589"
                                 y3="-1.742876"
                                 z3="-1.222031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.453212"
                                 y3="3.551822"
                                 z3="-0.89094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.444652"
                                 y3="0.464833"
                                 z3="1.684688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.766302"
                                 y3="-1.702842"
                                 z3="-1.851178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.819867"
                                 y3="1.217465"
                                 z3="2.075966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.117821"
                                 y3="-0.962856"
                                 z3="-1.432751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.828587"
                                 y3="0.521404"
                                 z3="-0.058191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 18 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.19349999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18N2O3/c1-17(2,13-6-4-3-5-7-13)19-16(22)18-14-10-8-12(9-11-14)15(20)21/h3-11,18-20H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,13,14,10,11,20,21,17,18,19,7,16,22,12,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:40O1OO1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s7;s7;s1s4s5;s10;s11;s13s14;s5;s16;s16;;s17s19;s18s19;s2s3s19;s8;s8;s8;s9;s9;s9;s4;s10;s11;s13;s14;s5;s15;s17;s18;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 7.735067 0.000000 7.142571 2.323118 0.000000 2.363051 8.741801 8.706750 0.000000 2.361485 6.423915 6.547456 2.328990 0.000000 3.053703 10.165210 9.967914 1.504840 3.788205 0.000000 3.592046 10.721840 10.392307 2.509193 4.576217 1.553750 0.000000 2.974732 10.470918 10.031145 2.516554 4.358026 1.552372 2.548661 0.000000 4.437645 11.036719 11.085489 2.420221 4.631128 1.550335 2.580374 2.512973 0.000000 3.201174 10.272592 9.697013 3.081825 4.608574 2.568951 1.422591 3.118120 3.901247 0.000000 4.996085 11.880130 11.651351 3.625383 5.743630 2.605222 1.417696 3.646201 2.917148 2.438210 0.000000 1.267194 7.591673 7.385161 1.392938 1.419511 2.603465 3.375392 3.047234 3.745613 3.386395 4.668955 0.000000 4.418141 11.041500 10.372084 4.400533 5.773832 3.876148 2.463204 4.425667 5.042147 1.410477 2.816560 4.665483 0.000000 5.854816 12.554913 12.222374 4.801905 6.719432 3.905010 2.464949 4.816151 4.330684 2.819816 1.415120 5.670078 2.438753 0.000000 5.624617 12.170620 11.636049 5.123238 6.738985 4.409096 2.855756 5.140286 5.224146 2.452533 2.451263 5.675832 1.415124 1.411499 0.000000 2.984557 5.062778 5.146578 3.694731 1.413448 5.103705 5.772826 5.505031 6.032373 5.551473 6.980438 2.547020 6.592360 7.838110 7.674270 0.000000 2.902503 4.868407 4.319913 4.432665 2.501387 5.649700 6.163339 5.779165 6.808371 5.644123 7.466594 3.078057 6.579788 8.200694 7.817339 1.424875 0.000000 4.388678 4.183689 4.886693 4.715662 2.422162 6.199566 6.908603 6.727739 6.915447 6.792520 8.008809 3.785634 7.786875 8.872370 8.778729 1.426446 2.461139 0.000000 5.340693 2.405507 2.443285 6.520912 4.255037 7.886665 8.429827 8.130180 8.872486 7.951348 9.648995 5.288000 8.783478 10.349428 9.961550 2.843476 2.462980 2.445798 0.000000 4.256840 3.715747 2.915917 5.819391 3.762098 7.053735 7.524374 7.148206 8.198453 6.919258 8.811718 4.478068 7.743311 9.476257 9.002586 2.442751 1.404534 2.813231 1.419849 0.000000 5.381574 2.781312 3.712864 6.041562 3.719307 7.502651 8.146785 7.933543 8.289955 7.883742 9.276765 4.994711 8.791388 10.063831 9.848803 2.458626 2.841251 1.402379 1.420129 2.447569 0.000000 6.698859 1.410992 1.257085 7.991305 5.733552 9.340159 9.841375 9.531070 10.348006 9.281433 11.062211 6.738638 10.033459 11.704107 11.235513 4.321495 3.797614 3.814525 1.478637 2.494469 2.537907 0.000000 3.220308 10.261774 9.919634 2.751784 4.285611 2.196224 3.513299 1.105139 2.729030 4.133132 4.565883 3.175009 5.482900 5.820107 6.211112 5.400094 5.752816 6.532504 7.985496 7.085128 7.730681 9.377824 0.000000 2.354887 10.026250 9.373760 2.821738 4.250727 2.210238 2.805960 1.098755 3.491137 2.834741 4.075991 2.872493 4.101761 5.043434 5.061464 5.200429 5.214134 6.533823 7.641347 6.535168 7.627410 8.985591 1.785811 0.000000 3.988607 11.565825 11.073090 3.458780 5.440186 2.173827 2.781056 1.104155 2.742532 3.449354 3.551399 4.118560 4.561673 4.642446 5.072249 6.601143 6.841010 7.823572 9.215708 8.201145 9.034924 10.606899 1.795892 1.793107 0.000000 4.566020 10.798334 10.940181 2.636277 4.526803 2.181007 3.526474 2.726207 1.103699 4.730894 4.013440 3.812991 5.973955 5.428292 6.273128 5.897555 6.743075 6.689816 8.698359 8.099758 8.058207 10.164464 2.475456 3.736466 3.081125 0.000000 4.959538 11.056713 11.275309 2.693705 4.751841 2.219533 2.854555 3.502396 1.107225 4.196359 2.864956 4.084906 5.189959 4.192412 5.197555 6.159189 7.074662 6.892173 8.988263 8.434508 8.286096 10.464445 3.759973 4.381664 3.768477 1.794381 0.000000 5.188981 12.085527 12.046275 3.403355 5.668696 2.197472 2.855580 2.756764 1.102825 4.213915 2.849542 4.672091 5.209861 4.188054 5.208436 7.054604 7.741564 7.989348 9.884376 9.141895 9.353783 11.354349 3.067955 3.785010 2.524549 1.785016 1.787457 0.000000 3.229336 8.734926 8.950657 1.023318 2.451012 2.133076 2.958176 3.391669 2.494613 3.680009 3.774272 2.074023 4.860635 4.937609 5.398953 3.838296 4.820649 4.599899 6.652679 6.144000 5.978605 8.126255 3.553562 3.818121 4.232520 2.692265 2.347075 3.565694 0.000000 2.282353 9.462853 8.762603 2.921666 4.030549 2.748260 2.179646 2.968348 4.262835 1.095617 3.431901 2.780783 2.174815 3.915423 3.443255 4.817861 4.731480 6.145387 7.102446 5.988522 7.157453 8.405662 3.858863 2.364452 3.532066 4.895168 4.684257 4.708821 3.692879 0.000000 5.622004 12.386579 12.308328 3.899898 6.118301 2.831152 2.187252 3.913366 2.521670 3.439591 1.094525 5.132486 3.910813 2.163306 3.431387 7.443258 8.076393 8.377021 10.199630 9.444959 9.705021 11.644206 4.667655 4.583174 3.721885 3.602447 2.308196 2.260915 3.882801 4.349641 0.000000 4.648369 10.888382 10.037142 5.099791 6.137264 4.739978 3.451093 5.124190 6.020380 2.171349 3.912453 5.095196 1.095923 3.434172 2.180614 6.751890 6.528442 7.964835 8.665411 7.565392 8.833350 9.816184 6.152372 4.596270 5.313376 6.894089 6.202718 6.228614 5.612727 2.496733 5.006735 0.000000 6.920257 13.497289 13.237180 5.707622 7.661798 4.780611 3.452472 5.715500 4.934375 3.915935 2.176911 6.666959 3.435395 1.096152 2.178232 8.809476 9.235564 9.780016 11.334136 10.506786 10.989383 12.690698 6.679602 6.037424 5.434632 6.035069 4.667650 4.654999 5.730371 5.011549 2.480125 4.345026 0.000000 3.237517 6.697592 7.138723 2.436907 1.022486 3.925232 4.813096 4.696579 4.437726 5.096895 5.820520 2.091555 6.261489 6.868389 7.066286 2.064959 3.376546 2.518366 4.742556 4.507474 3.918188 6.201796 4.540232 4.811714 5.735765 4.241925 4.390295 5.528397 2.159991 4.695059 6.032342 6.743416 7.723984 0.000000 6.569185 12.852530 12.257399 6.183478 7.690112 5.504880 3.951589 6.196495 6.288131 3.446143 3.445902 6.673551 2.184553 2.180920 1.095833 8.546308 8.620659 9.625969 10.694694 9.734125 10.634288 11.909944 7.278211 6.062537 6.079366 7.349274 6.211865 6.224036 6.427259 4.348711 4.334573 2.517609 2.514601 8.033563 0.000000 2.184154 5.846998 4.993039 4.165341 2.749832 5.168417 5.593312 5.117793 6.469876 4.947198 6.949682 2.782264 5.876636 7.642851 7.184247 2.177064 1.090481 3.446332 3.456042 2.180445 3.931580 4.674163 5.192227 4.411626 6.127311 6.485278 6.856193 7.309148 4.754168 3.946355 7.632313 5.775949 8.711728 3.751177 7.983977 0.000000 4.898368 4.821323 5.846250 4.688878 2.631236 6.188759 6.966730 6.875726 6.673950 7.052120 7.946039 4.047996 8.072390 8.868795 8.931456 2.189137 3.455930 1.097897 3.438820 3.911125 2.166120 4.700895 6.635760 6.853705 7.945802 6.395947 6.523693 7.772320 4.355354 6.541044 8.186433 8.373866 9.703156 2.275773 9.802753 4.352921 0.000000 4.705635 4.059670 2.584274 6.548638 4.665700 7.663130 8.041725 7.612323 8.907431 7.289212 9.356286 5.170305 8.018978 9.938706 9.340627 3.440000 2.172272 3.908178 2.166882 1.095121 3.432234 2.673272 7.595055 6.876172 8.616483 8.847495 9.214666 9.792308 6.977381 6.298280 10.063023 7.708285 10.992276 5.489973 10.012080 2.522142 5.006062 0.000000 6.419289 2.416493 4.015894 6.883344 4.594165 8.371305 9.039078 8.871492 9.042909 8.842918 10.107525 5.938444 9.734266 10.900320 10.734201 3.452361 3.934485 2.172932 2.175349 3.436643 1.093277 2.759364 8.626607 8.629804 9.971964 8.767300 8.959703 10.126963 6.705604 8.166463 10.478246 9.798858 11.784718 4.609597 11.507503 5.024828 2.500460 4.330078 0.000000 8.587627 0.994374 2.370991 9.691984 7.381343 11.099358 11.628282 11.363835 12.002414 11.122884 12.797043 8.513131 11.849312 13.437091 12.999521 6.003512 5.694116 5.172686 3.252606 4.444895 3.770793 1.962794 11.157886 10.876845 12.453101 11.766656 12.035962 13.043919 9.708610 10.290363 13.330215 11.637390 14.385992 7.683063 13.648556 6.617813 5.812814 4.594449 3.382410 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H18N2O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.51426"
                                 y3="0.014009"
                                 z3="1.372771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.875672"
                                 y3="0.089507"
                                 z3="-0.910749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.442263"
                                 y3="1.54576"
                                 z3="0.846625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.727861"
                                 y3="-1.280185"
                                 z3="-0.188076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.586064"
                                 y3="-1.10872"
                                 z3="-0.389436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.123331"
                                 y3="-1.217037"
                                 z3="0.371583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.81147"
                                 y3="0.110972"
                                 z3="-0.049128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.103073"
                                 y3="-1.345879"
                                 z3="1.918466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.838506"
                                 y3="-2.464346"
                                 z3="-0.208316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.24035"
                                 y3="1.349202"
                                 z3="0.356301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.003967"
                                 y3="0.140086"
                                 z3="-0.815265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.566237"
                                 y3="-0.728466"
                                 z3="0.347193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.84409"
                                 y3="2.573447"
                                 z3="0.001099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.61128"
                                 y3="1.368042"
                                 z3="-1.170034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.034278"
                                 y3="2.59063"
                                 z3="-0.764232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.909676"
                                 y3="-0.634941"
                                 z3="-0.24308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.298466"
                                 y3="0.330433"
                                 z3="0.730143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.89117"
                                 y3="-1.166868"
                                 z3="-1.131039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.617551"
                                 y3="0.219414"
                                 z3="-0.091923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.638773"
                                 y3="0.745755"
                                 z3="0.791779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.227137"
                                 y3="-0.746985"
                                 z3="-1.056504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.012192"
                                 y3="0.69638"
                                 z3="0.025738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.604277"
                                 y3="-2.285123"
                                 z3="2.219062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.5724"
                                 y3="-0.507911"
                                 z3="2.391179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.144449"
                                 y3="-1.363848"
                                 z3="2.285032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.300969"
                                 y3="-3.374801"
                                 z3="0.10835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.878617"
                                 y3="-2.446833"
                                 z3="-1.314676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.872859"
                                 y3="-2.531091"
                                 z3="0.168358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.685641"
                                 y3="-1.626776"
                                 z3="-1.149986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.317504"
                                 y3="1.346684"
                                 z3="0.946831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.477404"
                                 y3="-0.790941"
                                 z3="-1.142421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.385788"
                                 y3="3.515421"
                                 z3="0.323113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.534194"
                                 y3="1.36568"
                                 z3="-1.761451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.463556"
                                 y3="-1.836002"
                                 z3="-1.097624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.503734"
                                 y3="3.542288"
                                 z3="-1.037746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.550694"
                                 y3="0.72417"
                                 z3="1.419315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.598136"
                                 y3="-1.911053"
                                 z3="-1.883167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.95176"
                                 y3="1.487666"
                                 z3="1.534004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.977512"
                                 y3="-1.156158"
                                 z3="-1.738244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.789065"
                                 y3="0.457714"
                                 z3="-0.773213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 18 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.19349999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H18N2O3/c1-17(2,13-6-4-3-5-7-13)19-16(22)18-14-10-8-12(9-11-14)15(20)21/h3-11,18-20H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,13,14,10,11,20,21,17,18,19,7,16,22,12,6,5,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:40O1OO1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s7;s7;s1s4s5;s10;s11;s13s14;s5;s16;s16;;s17s19;s18s19;s2s3s19;s8;s8;s8;s9;s9;s9;s4;s10;s11;s13;s14;s5;s15;s17;s18;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6837941 0.0981593 0.0927762</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= 14196 NPrTT= 72906 LenC2= 11513 LenP2D= 36241.</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= 256 RedAO= T EigKep= 5.89D-04 NBF= 256</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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= 238 238 238 238 238 MxSgAt= 40 MxSgA2= 40.</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">-992.078389917934</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.908219824290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.170170093644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.350930516207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.442710691917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.368692329490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017761813283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.532377098424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163684768934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.551179080684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018801982260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.555254521433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004075440749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.555826882564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000572361131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.555868692977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041810413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.555850149779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018543198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.555849525740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000624039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.555850768366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001242626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.555850855241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.555850900920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.555850907828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.555850908111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.555850908160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-992.555850908174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-992.555850908</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">9.876647040682e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.597413967655e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.975634095676e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=549795758.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      218734 IEndB=      218734 NGot=   939524096 MDV=   398215507</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   398215507 LenY=   398149530</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  32896 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523436 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=549588961.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 6.87D+02 2.00D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.49D+02 2.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 7.84D-01 1.47D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 5.94D-04 2.95D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 9.18D-08 4.14D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 7.17D-12 2.28D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.92D-15 2.65D-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 578 with 123 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 223.07 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">334.086 17.921 186.321 12.396 23.861 148.812</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">535.379 59.493 366.354 42.973 95.098 301.042</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">PT3500.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-13T05:21:20.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-18.80111 -18.75474 -18.74342 -14.05387 -14.03670 -10.04384 -10.02809 -9.97268 -9.97116 -9.92189 -9.91968 -9.91917 -9.91729 -9.91455 -9.90818 -9.90780 -9.90678 -9.90638 -9.90608 -9.90511 -9.89877 -9.88663 -1.00456 -0.97297 -0.92361 -0.88121 -0.85552 -0.78576 -0.77625 -0.73341 -0.69679 -0.68776 -0.67502 -0.66717 -0.63410 -0.61899 -0.58478 -0.57001 -0.54930 -0.54276 -0.53654 -0.51555 -0.51403 -0.49171 -0.47361 -0.46397 -0.43469 -0.41562 -0.41279 -0.40421 -0.40277 -0.40066 -0.39505 -0.39341 -0.38855 -0.38528 -0.37598 -0.36749 -0.36147 -0.35368 -0.35259 -0.34390 -0.34005 -0.33250 -0.33019 -0.32088 -0.31774 -0.30852 -0.30292 -0.29347 -0.28089 -0.26538 -0.23748 -0.23522 -0.22715 -0.22576 -0.22138 -0.21838 -0.20233</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.08236 -0.04528 -0.04249 -0.03796 -0.01712 0.01812 0.02165 0.04644 0.06750 0.07878 0.08054 0.09264 0.10253 0.10823 0.11090 0.11529 0.11774 0.13018 0.13354 0.13978 0.14411 0.15020 0.15206 0.15711 0.16107 0.16559 0.17343 0.17772 0.18066 0.18949 0.19754 0.20147 0.20754 0.21258 0.22035 0.22670 0.23858 0.24409 0.25081 0.25640 0.25746 0.26526 0.27585 0.27980 0.28045 0.28702 0.29082 0.29950 0.30094 0.31238 0.31423 0.31874 0.32866 0.33306 0.33399 0.33721 0.34800 0.35178 0.35582 0.36107 0.36567 0.37145 0.37703 0.37769 0.38218 0.39254 0.39967 0.40129 0.40467 0.40884 0.42013 0.42154 0.42611 0.42648 0.42927 0.43321 0.43710 0.44380 0.45835 0.46712 0.47493 0.48518 0.48843 0.49730 0.50330 0.51538 0.52469 0.55320 0.57341 0.58600 0.59576 0.60965 0.61435 0.62441 0.62461 0.63442 0.63674 0.64846 0.65453 0.66065 0.66708 0.69346 0.70200 0.70944 0.72053 0.74207 0.77656 0.78432 0.79861 0.80266 0.81364 0.82227 0.83270 0.84238 0.86669 0.87288 0.88995 0.90678 0.92112 0.92763 0.94878 0.95148 0.96146 0.96477 0.99192 1.01565 1.03532 1.04652 1.04805 1.06084 1.06349 1.07912 1.09142 1.10505 1.11943 1.13588 1.15751 1.16568 1.17623 1.19409 1.22225 1.22996 1.25686 1.28508 1.31637 1.36158 1.38242 1.41631 1.43270 1.47179 1.51939 1.53500 1.58498 1.72924 1.77412 22.26038 22.32760 22.39072 22.47916 22.54438 22.55878 22.56793 22.57184 22.59457 22.62036 22.64554 22.65118 22.68497 22.69730 22.71994 22.77276 22.78476 31.46794 31.52856 41.46789 41.55306 41.57435</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O N N C 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.303005 -0.448888 -0.258283 -0.443526 -0.499066 0.129745 0.479084 -0.696152 -0.781176 -0.380902 -0.422091 0.317749 -0.263040 -0.241161 -0.237706 0.485023 -0.330338 -0.445757 0.265000 -0.358152 -0.309113 0.102314 0.211738 0.277106 0.221877 0.240687 0.210142 0.233328 0.282919 0.293421 0.241010 0.228863 0.223529 0.292742 0.229322 0.310546 0.219383 0.269106 0.272727 0.380996</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 N N C 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">-0.303005 -0.067892 -0.258283 -0.160607 -0.206324 0.129745 0.479084 0.014568 -0.097019 -0.087481 -0.181081 0.317749 -0.034177 -0.017633 -0.008384 0.485023 -0.019792 -0.226374 0.265000 -0.089046 -0.036386 0.102314</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.53013543e+00 -1.58204231e+00 -1.56466271e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.34085823e+02 1.79213612e+01 1.86320951e+02 1.23964996e+01 2.38610844e+01 1.48811763e+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">-4.5120 -0.0008 -0.0005 0.0004 1.4218 3.6158 18.1591 21.6058 33.8452</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">18.0547 21.3876 33.7867 52.5518 71.7613 82.0313 103.3191 121.6167 140.2278 167.4526 185.7064 205.2520 231.6772 244.3067 285.9299 300.3179 315.1665 320.6217 326.0235 359.8521 371.0503 403.4307 411.4944 412.8902 438.9775 477.7568 497.0272 505.8516 542.0809 564.6702 584.1327 593.2591 597.6756 617.2582 627.7887 686.2221 691.5661 699.9103 711.6516 733.4606 759.4547 764.3984 773.0946 817.8640 835.1018 860.8654 880.9341 882.5183 927.0469 939.5199 943.6735 973.3259 984.7745 990.1790 993.4256 1005.1932 1008.4177 1008.6959 1016.3588 1026.6674 1032.8865 1083.9399 1107.7968 1125.5342 1151.5619 1161.6666 1174.3866 1186.1168 1196.4287 1203.7899 1230.7297 1250.4776 1276.9096 1303.9620 1321.6221 1329.0765 1366.5429 1377.1167 1382.3989 1399.3873 1427.8749 1434.3762 1453.5995 1468.5768 1474.2119 1483.2892 1487.1284 1488.2949 1493.2844 1513.4456 1581.5304 1589.2837 1612.1522 1623.0553 1642.5487 1647.1602 2979.5811 2995.8200 3074.9663 3086.1861 3101.5073 3112.3654 3121.7665 3130.3379 3135.3007 3143.0912 3152.6886 3156.0683 3164.2167 3177.4729 3202.1721 3510.3470 3525.7582 3534.5398</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">5.8487 4.8222 4.4095 5.7339 6.6654 6.2119 6.2240 4.5947 3.8822 4.3176 4.3872 2.3206 1.9359 2.3201 4.1732 3.2639 3.5434 1.2310 2.6438 3.4576 4.8629 2.8568 3.6040 3.1658 1.5463 4.1730 4.4605 2.4720 3.7105 3.4396 1.2122 1.5012 2.6981 6.3871 7.0028 3.7228 6.0988 5.3834 1.9221 4.4341 4.5460 5.4013 2.0245 4.2335 1.4225 1.2505 3.5408 1.5053 1.6261 1.4087 2.2659 1.3689 1.4028 5.1474 4.9143 1.3669 1.3942 1.5217 2.4303 2.7070 2.6204 1.7246 1.9993 1.3231 1.6302 2.3587 1.0883 2.3086 1.1959 1.1396 2.7579 3.1665 2.2041 1.5123 2.7337 1.3610 4.4448 4.3609 1.3406 1.2077 4.7476 2.1766 1.1315 1.0832 1.4069 1.6073 1.3980 1.5180 1.2160 3.0181 5.7462 5.8261 5.8304 5.7216 8.3759 4.5769 1.0384 1.0379 1.0967 1.1001 1.0996 1.0902 1.0847 1.0891 1.0971 1.0933 1.0951 1.0912 1.1005 1.0944 1.0946 1.0766 1.0757 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0011 0.0013 0.0030 0.0093 0.0202 0.0246 0.0391 0.0400 0.0450 0.0713 0.0891 0.0576 0.0612 0.0816 0.2010 0.1734 0.2074 0.0746 0.1656 0.2638 0.3945 0.2740 0.3596 0.3180 0.1756 0.5612 0.6492 0.3727 0.6424 0.6462 0.2437 0.3113 0.5679 1.4338 1.6261 1.0329 1.7186 1.5538 0.5735 1.4054 1.5448 1.8595 0.7129 1.6684 0.5845 0.5460 1.6190 0.6907 0.8234 0.7326 1.1889 0.7641 0.8016 2.9735 2.8575 0.8137 0.8353 0.9122 1.4791 1.6811 1.6471 1.1938 1.4456 0.9875 1.2737 1.8754 0.8844 1.9136 1.0086 0.9730 2.4612 2.9173 2.1174 1.5151 2.8133 1.4165 4.8905 4.8727 1.5094 1.3935 5.7030 2.6385 1.4087 1.3764 1.8014 2.0835 1.8216 1.9811 1.5976 4.0730 8.4680 8.6702 8.9281 8.8804 13.3143 7.3163 5.4318 5.4884 6.1096 6.1735 6.2322 6.2223 6.2279 6.2880 6.3539 6.3638 6.4130 6.4038 6.4919 6.5104 6.6129 7.8160 7.8783 7.8326</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.0052 1.5144 0.1810 0.0110 2.2667 0.8462 10.7775 2.2079 0.9745 0.3798 0.0682 1.5055 0.7917 10.1818 0.8116 4.4675 1.5639 1.1740 0.9386 0.2703 16.3566 0.4749 11.7587 2.7483 29.1323 15.2032 5.6208 81.7589 3.2786 24.3579 31.7920 112.3038 74.5340 1.6125 1.4787 83.9193 0.8357 26.5776 58.6858 0.9720 18.2022 18.1963 27.0974 0.5477 29.7266 1.3181 0.3933 52.4940 4.5355 2.9072 0.4126 0.2345 1.9906 0.0400 224.1896 13.6801 8.4710 12.5821 182.1040 11.3282 11.2913 7.5453 8.1903 10.4512 315.7630 59.0282 0.3614 74.2720 10.2043 24.6635 437.7649 136.3836 9.7717 4.3181 191.7775 2.5632 357.7990 7.4090 34.0645 46.8336 26.5007 8.5814 51.7220 42.5524 191.7735 131.1578 182.6366 26.9798 144.2736 296.6981 72.5559 2.5573 6.5221 210.4840 353.5778 121.3161 21.4318 27.1607 32.4980 25.7288 50.6761 19.6635 0.3696 17.3761 4.5368 2.6528 35.5995 1.5461 31.4779 2.0524 5.0879 16.2956 18.5152 51.6376</array>
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                  <bond atomRefs2="a18 a37" order="S"/>
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                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.19349999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H18N2O3/c1-17(2,13-6-4-3-5-7-13)19-16(22)18-14-10-8-12(9-11-14)15(20)21/h3-11,18-20H,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
