<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000205703</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.71559"
                        y3="0.91107"
                        z3="-0.77039"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.30464"
                        y3="-0.34347"
                        z3="0.1208"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.17785"
                        y3="-0.58575"
                        z3="1.08209"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.86069"
                        y3="-0.6919"
                        z3="0.29567"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.30488"
                        y3="1.07445"
                        z3="-0.36992"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.62358"
                        y3="-0.65275"
                        z3="0.76779"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.29916"
                        y3="-1.10682"
                        z3="1.21255"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.45079"
                        y3="1.24492"
                        z3="-1.37927"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.73874"
                        y3="-0.44093"
                        z3="-0.26898"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.59611"
                        y3="-1.13228"
                        z3="0.44713"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.38056"
                        y3="0.06579"
                        z3="0.29334"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.02983"
                        y3="-2.31129"
                        z3="-0.11911"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.59428"
                        y3="0.00281"
                        z3="-0.44146"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.98556"
                        y3="1.32344"
                        z3="0.85233"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.01428"
                        y3="-1.24036"
                        z3="-1.0124"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.24775"
                        y3="-2.36613"
                        z3="-0.85298"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.38271"
                        y3="1.18764"
                        z3="-0.60299"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.75776"
                        y3="2.44517"
                        z3="0.68314"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.97437"
                        y3="2.37725"
                        z3="-0.05564"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.09857"
                        y3="0.19495"
                        z3="1.86802"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.36865"
                        y3="-1.54717"
                        z3="1.60852"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.97727"
                        y3="-1.42626"
                        z3="-0.52829"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.62684"
                        y3="0.26957"
                        z3="-0.20228"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.41183"
                        y3="1.81685"
                        z3="0.44979"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.33159"
                        y3="1.27165"
                        z3="-0.86913"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.61343"
                        y3="-1.71467"
                        z3="1.09312"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.82351"
                        y3="-0.03062"
                        z3="1.66623"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.09344"
                        y3="-2.10334"
                        z3="1.65475"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.37343"
                        y3="-0.41826"
                        z3="2.07929"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.30566"
                        y3="0.61335"
                        z3="-2.27352"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.59882"
                        y3="2.29883"
                        z3="-1.67113"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.74495"
                        y3="-0.51126"
                        z3="0.17874"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.64401"
                        y3="-1.14024"
                        z3="-1.11858"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.44546"
                        y3="-3.22444"
                        z3="-0.01815"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.05578"
                        y3="1.37488"
                        z3="1.41919"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.94713"
                        y3="-1.27115"
                        z3="-1.57175"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.55473"
                        y3="-3.31835"
                        z3="-1.28352"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.31066"
                        y3="1.12194"
                        z3="-1.16888"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.45648"
                        y3="3.40059"
                        z3="1.10852"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.56763"
                        y3="3.2823"
                        z3="-0.1743"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <formula concise="C17H21NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</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/C17H21NO/c1-2-9-17-15(5-1)6-3-7-16(17)8-4-10-18-11-13-19-14-12-18/h1-3,5-7,9H,4,8,10-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,4,17,15,12,7,14,3,5,6,8,9,13,10,11,2,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3/rA:40ONCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s5;s1s6;s7;s10;s10;s11;s11;s13;s12s15;s13;s14;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s17;s18;s19;/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-20336.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=000205703.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000205703</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 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 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 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="42">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 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">8 9 3 5 6 4 20 21 7 22 23 8 24 25 9 26 27 10 28 29 30 31 32 33 11 12 13 14 16 34 15 17 18 35 16 36 37 19 38 19 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4429 1.4422 1.5008 1.5004 1.5013 1.5377 1.1106 1.1126 1.5356 1.1099 1.1077 1.5365 1.1111 1.1115 1.5373 1.1107 1.111 1.5062 1.1095 1.1094 1.1044 1.1035 1.1036 1.1045 1.4403 1.378 1.4202 1.4318 1.423 1.0888 1.431 1.4323 1.3723 1.0902 1.3713 1.0881 1.0892 1.3717 1.0889 1.425 1.0884 1.0887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">8 3 3 5 2 2 2 4 4 20 3 3 3 7 7 22 2 2 2 8 8 24 2 2 2 9 9 26 4 4 4 10 10 28 1 1 1 5 5 30 1 1 1 6 6 32 7 7 11 10 10 13 10 10 16 11 11 15 11 11 18 13 13 16 12 12 15 13 13 19 14 14 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">9 5 6 6 4 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 11 12 12 13 14 14 16 34 34 15 17 17 18 35 35 16 36 36 15 37 37 19 38 38 19 39 39 18 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">112.1908 111.2327 110.5059 109.6022 109.0663 113.1646 108.2886 110.4439 109.2215 106.5499 111.1159 109.5958 110.5363 110.11 110.0885 105.2339 108.6512 112.9644 108.3259 109.7982 109.7752 107.2827 108.5581 108.3713 113.0332 109.6275 109.736 107.468 110.5805 109.9143 110.4464 110.3054 110.4788 104.9806 110.5396 108.9398 102.4147 111.7439 112.3169 110.4652 110.6098 102.4406 108.9513 112.2728 111.6737 110.4831 120.6095 119.625 119.7638 118.9347 122.5953 118.47 120.9503 120.6997 118.3497 119.7207 119.4775 120.8017 120.9708 118.6676 120.3616 120.1826 118.7696 121.0477 120.4476 118.6059 120.9465 120.5669 118.5416 120.8915 120.3568 120.9046 118.7386 120.1579 121.0161 118.826</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="110">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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">9 9 9 8 8 8 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 4 4 28 28 29 29 7 7 12 12 7 7 11 11 10 10 14 14 10 10 13 13 10 10 34 34 11 11 17 17 11 11 15 15 11 11 35 35 13 13 36 36 13 13 38 38 14 14 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">8 8 8 9 9 9 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 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 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">5 30 31 6 32 33 4 20 21 4 20 21 8 24 25 8 24 25 9 26 27 9 26 27 7 22 23 7 22 23 7 22 23 10 28 29 10 28 29 10 28 29 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 11 12 11 12 11 12 13 14 13 14 16 34 16 34 15 17 15 17 18 35 18 35 15 37 15 37 16 36 16 36 19 38 19 38 19 39 19 39 12 37 12 37 18 40 18 40 17 40 17 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">58.5076 -64.6416 178.3552 -58.538 -178.3816 64.577 75.5259 -47.831 -165.7175 -162.4969 74.1461 -43.7404 -178.2622 59.6459 -59.0558 59.2375 -62.8544 178.444 177.8968 58.8941 -60.1111 -59.1717 -178.1744 62.8205 173.1854 51.2667 -64.2772 -61.8534 176.2279 60.684 55.0131 -66.9055 177.5506 176.8374 -61.1377 54.2335 -61.5437 60.4811 175.8524 54.0415 176.0663 -68.5624 -58.1098 63.3965 -171.8107 65.888 -172.6057 -47.8129 -176.404 -54.8977 69.8951 58.0851 171.8349 -63.4367 176.2947 -69.9555 54.7728 -65.8966 47.8532 172.5816 -86.0056 93.5084 152.1995 -28.2865 36.5794 -143.9067 179.6686 -0.2973 0.1554 -179.8106 -179.7276 0.0606 -0.2094 179.5787 -0.0023 -179.9246 179.9651 0.0428 179.8815 -0.1913 -0.0846 179.8426 0.108 -179.9396 -179.685 0.2675 -0.0991 179.9574 179.8221 -0.1214 0.0361 -179.9789 -179.8853 0.0997 0.0476 179.9995 -179.8784 0.0735 0.049 -179.9023 179.9912 0.0399 -0.075 179.9694 179.9403 -0.0153 0.0335 179.9901 -179.9195 0.0371</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">238</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= 12246 NPrTT= 61887 LenC2= 10580 LenP2D= 33792.</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= 232 RedAO= T EigKep= 4.08D-04 NBF= 232</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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 8 out of a maximum of 238</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">0.00214 0.00312 0.00489 0.00579 0.00669 0.00736 0.01187 0.01447 0.01661 0.01694 0.01725 0.01791 0.01893 0.01942 0.01974 0.01994 0.02069 0.02099 0.02103 0.02132 0.02178 0.02251 0.02280 0.03073 0.03618 0.04083 0.04153 0.04305 0.04737 0.04989 0.05053 0.05227 0.05432 0.05483 0.05585 0.06202 0.06298 0.08111 0.08484 0.08662 0.08934 0.09205 0.09371 0.09422 0.10807 0.11588 0.11860 0.11913 0.12742 0.12964 0.13230 0.14865 0.15310 0.15974 0.15994 0.16000 0.16000 0.16002 0.16017 0.16134 0.18760 0.20820 0.21582 0.21992 0.22067 0.22342 0.22497 0.23315 0.24172 0.24592 0.24926 0.25341 0.27519 0.27976 0.28830 0.29012 0.29750 0.31812 0.32018 0.32108 0.32343 0.32371 0.32489 0.32520 0.32534 0.32629 0.32672 0.32708 0.32855 0.33191 0.33218 0.33288 0.33414 0.33798 0.34806 0.34891 0.34922 0.34948 0.34987 0.35005 0.35043 0.37149 0.37570 0.38192 0.38757 0.39039 0.39742 0.41135 0.41254 0.43513 0.47997 0.48611 0.48992 0.49906</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.21539084D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00104401 0.00000052</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000033 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="228">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 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="228">2.78245 2.78267 2.80316 2.80927 2.81050 2.91395 2.12325 2.09490 2.93980 2.08997 2.09007 2.90553 2.11812 2.08771 2.90397 2.09187 2.11695 2.87625 2.09163 2.09502 2.10044 2.08371 2.08380 2.10038 2.73637 2.64890 2.74396 2.71528 2.70075 2.07289 2.70959 2.71154 2.64015 2.06921 2.63535 2.07216 2.07033 2.63752 2.07273 2.70302 2.07066 2.07031 1.90861 1.97703 1.94842 1.91733 1.98255 1.94604 1.87066 1.90465 1.89421 1.86082 1.94436 1.90162 1.93401 1.91439 1.90229 1.86549 1.92217 1.94079 1.91185 1.90518 1.89826 1.88475 1.92331 1.89962 1.94615 1.90912 1.90144 1.88355 1.97219 1.89370 1.90171 1.90468 1.93283 1.85465 1.94573 1.91373 1.84086 1.90955 1.93866 1.91427 1.93906 1.84222 1.91461 1.94130 1.91083 1.91482 2.11983 2.08907 2.07401 2.08219 2.14086 2.06014 2.12687 2.07766 2.07866 2.08738 2.08348 2.11232 2.11759 2.08473 2.08084 2.09941 2.07716 2.10661 2.09648 2.08597 2.10073 2.11262 2.07013 2.10044 2.10114 2.09505 2.08699 2.09140 2.10118 2.09060 1.00903 -1.10828 3.11496 -1.01252 -3.11878 1.10262 1.17363 -0.98713 -3.01744 -2.93422 1.18820 -0.84211 -3.09688 1.07205 -1.00984 0.99422 -1.12002 3.08126 3.07264 0.97918 -1.09668 -1.00223 -3.09569 1.11164 3.00291 0.88856 -1.15918 -1.09715 3.07167 1.02393 0.92422 -1.19013 3.04531 3.06796 -1.10057 0.91164 -1.10833 1.00632 3.01853 0.92854 3.04320 -1.22778 -1.01030 1.10945 -3.05791 1.12510 -3.03834 -0.92251 -3.10557 -0.98583 1.13000 1.02174 3.06849 -1.09562 3.10945 -1.12699 0.99209 -1.11861 0.92813 3.04722 -1.37669 1.73912 2.79808 -0.36930 0.76237 -2.40501 3.10845 -0.03710 -0.00758 3.13006 -3.10767 0.03205 0.00882 -3.13465 0.00139 3.14084 -3.13643 0.00302 -3.13925 -0.00613 -0.00156 3.13155 -0.00365 3.14022 3.13982 0.00050 0.00385 -3.14005 -3.13557 0.00372 -0.00107 -3.14109 3.13834 -0.00167 -0.00188 3.13739 -3.13501 0.00426 -0.00285 3.13645 3.14109 -0.00279 -0.00239 -3.14092 3.13760 -0.00093 0.00389 -3.14075 -3.13539 0.00316</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="228">2.78239 2.78261 2.80319 2.80936 2.81055 2.91390 2.12325 2.09491 2.93984 2.08995 2.09007 2.90553 2.11814 2.08768 2.90397 2.09184 2.11697 2.87626 2.09162 2.09501 2.10049 2.08370 2.08380 2.10042 2.73636 2.64892 2.74397 2.71527 2.70072 2.07290 2.70958 2.71153 2.64016 2.06920 2.63535 2.07216 2.07032 2.63752 2.07273 2.70300 2.07066 2.07031 1.90851 1.97695 1.94838 1.91721 1.98244 1.94598 1.87068 1.90474 1.89423 1.86088 1.94434 1.90151 1.93408 1.91438 1.90229 1.86555 1.92213 1.94069 1.91187 1.90521 1.89825 1.88484 1.92327 1.89965 1.94611 1.90908 1.90145 1.88362 1.97219 1.89373 1.90168 1.90462 1.93284 1.85471 1.94579 1.91375 1.84091 1.90948 1.93866 1.91422 1.93911 1.84228 1.91461 1.94132 1.91076 1.91477 2.11990 2.08903 2.07397 2.08219 2.14086 2.06013 2.12691 2.07763 2.07865 2.08739 2.08348 2.11231 2.11758 2.08476 2.08081 2.09941 2.07714 2.10663 2.09646 2.08596 2.10076 2.11262 2.07012 2.10044 2.10116 2.09505 2.08698 2.09139 2.10120 2.09059 1.00906 -1.10822 3.11505 -1.01257 -3.11891 1.10252 1.17413 -0.98662 -3.01698 -2.93397 1.18846 -0.84190 -3.09702 1.07196 -1.01000 0.99430 -1.11990 3.08132 3.07277 0.97936 -1.09659 -1.00232 -3.09573 1.11150 3.00322 0.88896 -1.15883 -1.09694 3.07198 1.02419 0.92457 -1.18969 3.04570 3.06864 -1.09996 0.91233 -1.10781 1.00678 3.01906 0.92914 3.04372 -1.22718 -1.01040 1.10936 -3.05811 1.12488 -3.03854 -0.92283 -3.10568 -0.98592 1.12980 1.02190 3.06875 -1.09545 3.10960 -1.12673 0.99225 -1.11839 0.92846 3.04745 -1.37636 1.73939 2.79842 -0.36902 0.76267 -2.40477 3.10838 -0.03710 -0.00759 3.13012 -3.10763 0.03212 0.00880 -3.13464 0.00141 3.14085 -3.13647 0.00297 -3.13927 -0.00618 -0.00152 3.13157 -0.00361 3.14018 3.13983 0.00042 0.00384 -3.14007 -3.13556 0.00371 -0.00104 -3.14107 3.13837 -0.00166 -0.00190 3.13741 -3.13501 0.00430 -0.00287 3.13651 3.14108 -0.00272 -0.00239 -3.14093 3.13761 -0.00092 0.00389 -3.14074 -3.13542 0.00313</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000017 0.000005 0.004079 0.001044</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.255601e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">8 9 3 5 6 4 20 21 7 22 23 8 24 25 9 26 27 10 28 29 30 31 32 33 11 12 13 14 16 34 15 17 18 35 16 36 37 19 38 19 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4724 1.4725 1.4834 1.4866 1.4873 1.542 1.1236 1.1086 1.5557 1.106 1.106 1.5375 1.1209 1.1048 1.5367 1.107 1.1202 1.522 1.1068 1.1086 1.1115 1.1027 1.1027 1.1115 1.448 1.4017 1.452 1.4369 1.4292 1.0969 1.4339 1.4349 1.3971 1.095 1.3946 1.0965 1.0956 1.3957 1.0968 1.4304 1.0957 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">8 3 3 5 2 2 2 4 4 20 3 3 3 7 7 22 2 2 2 8 8 24 2 2 2 9 9 26 4 4 4 10 10 28 1 1 1 5 5 30 1 1 1 6 6 32 7 7 11 10 10 13 10 10 16 11 11 15 11 11 18 13 13 16 12 12 15 13 13 19 14 14 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">9 5 6 6 4 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 11 12 12 13 14 14 16 34 34 15 17 17 18 35 35 16 36 36 15 37 37 19 38 38 19 39 39 18 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">109.3554 113.2753 111.6362 109.855 113.5917 111.5001 107.1811 109.1282 108.5303 106.6171 111.4035 108.9548 110.8103 109.6862 108.9932 106.8848 110.132 111.1988 109.5407 109.1588 108.7624 107.9883 110.1973 108.8401 111.506 109.3843 108.9444 107.9192 112.998 108.5011 108.9599 109.1304 110.7428 106.2635 111.4824 109.6487 105.4737 109.4091 111.0769 109.6798 111.1001 105.5515 109.6989 111.2285 109.4823 109.711 121.4573 119.6948 118.8318 119.3005 122.662 118.0371 121.8605 119.0412 119.0982 119.5982 119.3745 121.0271 121.3288 119.4462 119.2232 120.2874 119.0125 120.6999 120.1195 119.5175 120.3629 121.0441 118.6095 120.3463 120.3867 120.0374 119.5758 119.8283 120.389 119.7825</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="109">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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">9 9 9 8 8 8 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 4 4 28 28 29 29 7 7 12 12 7 7 11 11 10 10 14 14 10 10 13 13 10 10 34 34 11 11 17 17 11 11 15 15 11 11 35 35 13 13 36 36 13 13 38 38 14 14 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">8 8 8 9 9 9 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 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 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">5 30 31 6 32 33 4 20 21 4 20 21 8 24 25 8 24 25 9 26 27 9 26 27 7 22 23 7 22 23 7 22 23 10 28 29 10 28 29 10 28 29 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 11 12 11 12 11 12 13 14 13 14 16 34 16 34 15 17 15 17 18 35 18 35 15 37 15 37 16 36 16 36 19 38 19 38 19 39 19 39 12 37 12 37 18 40 18 40 17 40 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">57.8133 -63.4999 178.4739 -58.0131 -178.6931 63.1757 67.2443 -56.5587 -172.8868 -168.1183 68.0787 -48.2494 -177.4384 61.4242 -57.8597 56.9648 -64.1727 176.5435 176.0496 56.1031 -62.8351 -57.4233 -177.3698 63.692 172.0543 50.9106 -66.4164 -62.8623 175.9939 58.667 52.9542 -68.1896 174.4835 175.7814 -63.0578 52.2332 -63.5028 57.658 172.949 53.2014 174.3622 -70.3467 -57.8858 63.5667 -175.2051 64.4636 -174.0839 -52.8558 -177.9362 -56.4836 64.7445 58.5415 175.8113 -62.7743 178.1585 -64.5717 56.8427 -64.0916 53.1782 174.5926 -78.8783 99.6442 160.318 -21.1595 43.6807 -137.7968 178.1008 -2.1257 -0.4341 179.3394 -178.0561 1.8366 0.5052 -179.6021 0.0797 179.9568 -179.7043 0.1729 -179.8658 -0.3515 -0.0896 179.4247 -0.2089 179.9214 179.8985 0.0288 0.2203 -179.9119 -179.6547 0.2131 -0.0614 -179.9711 179.8139 -0.0958 -0.1076 179.7593 -179.623 0.244 -0.163 179.7056 179.9714 -0.16 -0.137 -179.9612 179.7712 -0.0531 0.2231 -179.9515 -179.6445</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.715593"
                                 y3="0.911074"
                                 z3="-0.770389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.30464"
                                 y3="-0.34347"
                                 z3="0.120797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.177847"
                                 y3="-0.58575"
                                 z3="1.082094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.860691"
                                 y3="-0.691899"
                                 z3="0.295669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.304879"
                                 y3="1.074445"
                                 z3="-0.369924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.623575"
                                 y3="-0.65275"
                                 z3="0.767785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.299161"
                                 y3="-1.106816"
                                 z3="1.212549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.450791"
                                 y3="1.244921"
                                 z3="-1.379272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.738738"
                                 y3="-0.440929"
                                 z3="-0.268982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.596114"
                                 y3="-1.132284"
                                 z3="0.447128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.38056"
                                 y3="0.065793"
                                 z3="0.293343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.029833"
                                 y3="-2.311288"
                                 z3="-0.11911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.594279"
                                 y3="0.002809"
                                 z3="-0.441458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.985559"
                                 y3="1.32344"
                                 z3="0.852333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.014278"
                                 y3="-1.240357"
                                 z3="-1.012405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.247752"
                                 y3="-2.366134"
                                 z3="-0.852983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.382705"
                                 y3="1.187641"
                                 z3="-0.602987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.757755"
                                 y3="2.44517"
                                 z3="0.683138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.974367"
                                 y3="2.377246"
                                 z3="-0.055636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.098574"
                                 y3="0.194948"
                                 z3="1.868018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.368648"
                                 y3="-1.54717"
                                 z3="1.608517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.977265"
                                 y3="-1.426261"
                                 z3="-0.52829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.626843"
                                 y3="0.26957"
                                 z3="-0.202275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.411828"
                                 y3="1.816846"
                                 z3="0.449785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.331592"
                                 y3="1.271652"
                                 z3="-0.869128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.613429"
                                 y3="-1.714665"
                                 z3="1.093117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.823512"
                                 y3="-0.030619"
                                 z3="1.666225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.093437"
                                 y3="-2.10334"
                                 z3="1.654746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.373433"
                                 y3="-0.418257"
                                 z3="2.079287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.305662"
                                 y3="0.613345"
                                 z3="-2.27352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.598824"
                                 y3="2.298826"
                                 z3="-1.671131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.744951"
                                 y3="-0.511255"
                                 z3="0.178736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.644014"
                                 y3="-1.140241"
                                 z3="-1.118575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.445457"
                                 y3="-3.224443"
                                 z3="-0.018153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.055777"
                                 y3="1.374883"
                                 z3="1.419189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.94713"
                                 y3="-1.271152"
                                 z3="-1.571754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.554734"
                                 y3="-3.318352"
                                 z3="-1.283518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.310655"
                                 y3="1.121935"
                                 z3="-1.168882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.45648"
                                 y3="3.400587"
                                 z3="1.108516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.56763"
                                 y3="3.282302"
                                 z3="-0.1743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C17H21NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21NO/c1-2-9-17-15(5-1)6-3-7-16(17)8-4-10-18-11-13-19-14-12-18/h1-3,5-7,9H,4,8,10-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,4,17,15,12,7,14,3,5,6,8,9,13,10,11,2,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3/rA:40ONCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s5;s1s6;s7;s10;s10;s11;s11;s13;s12s15;s13;s14;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.860208 0.000000 4.264718 1.500818 0.000000 5.222650 2.474847 1.537736 0.000000 2.449205 1.500430 2.476854 3.088210 0.000000 2.450312 1.501278 2.466752 3.792588 2.452864 0.000000 6.646893 3.842135 2.534580 1.535605 4.500136 4.963600 0.000000 1.442885 2.467155 3.817847 4.409707 1.536541 2.870690 5.900021 0.000000 1.442171 2.467034 3.811342 4.917027 2.868836 1.537317 6.252565 2.394502 0.000000 7.688870 4.974546 3.865833 2.500554 5.436631 6.246383 1.506189 6.749215 7.402083 0.000000 8.209368 5.702523 4.671800 3.328635 5.812187 7.056862 2.559721 7.131293 8.154507 1.440276 0.000000 8.414238 5.690911 4.703716 3.339100 6.323389 6.914128 2.493851 7.498874 7.991958 1.377965 2.437958 0.000000 9.359854 6.930449 5.998754 4.568669 6.982256 8.332176 3.850300 8.194235 9.345152 2.463876 1.420216 2.811840 0.000000 7.881054 5.594635 4.586038 3.531658 5.435499 6.898777 2.979906 6.812696 8.002194 2.519214 1.431842 3.762567 2.450702 0.000000 9.967829 7.460236 6.569463 5.077124 7.703321 8.838940 4.332476 8.829983 9.813923 2.826559 2.465774 2.425467 1.431028 3.763775 0.000000 9.544028 6.926273 6.029213 4.582769 7.416731 8.217077 3.813987 8.519640 9.208934 2.437331 2.824952 1.422991 2.429264 4.256077 1.371259 0.000000 10.103471 7.871686 7.001804 5.642114 7.691949 9.294038 5.023548 8.867725 10.257066 3.774902 2.463846 4.244131 1.432318 2.807616 2.489686 3.738975 0.000000 8.732916 6.696669 5.805670 4.804632 6.304233 8.005517 4.352191 7.593238 9.023663 3.768725 2.440420 4.878254 2.815957 1.372294 4.246978 5.074289 2.424038 0.000000 9.826284 7.772861 6.922681 5.737670 7.401587 9.153333 5.220548 8.603340 10.115930 4.269152 2.829279 5.076179 2.435421 2.426988 3.742199 4.864503 1.371675 1.424972 0.000000 4.533967 2.190267 1.110608 2.188866 2.690180 2.881794 2.805951 4.144908 4.268712 4.175068 4.749624 5.222417 6.146476 4.357207 6.908248 6.522744 7.007017 5.481913 6.733757 0.000000 4.785833 2.130325 1.112589 2.174625 3.415205 2.567394 2.732747 4.588897 4.013263 4.152143 5.185201 4.786983 6.493176 5.269851 6.906889 6.186569 7.612536 6.563163 7.642270 1.781925 0.000000 5.288998 2.647721 2.177428 1.109858 3.420000 3.946354 2.182162 4.463717 4.869265 2.767696 3.765142 3.161224 4.790490 4.271452 5.018409 4.340456 5.963836 5.514155 6.261687 3.102893 2.552746 0.000000 5.160393 2.766006 2.187873 1.107725 2.801394 4.214921 2.180286 4.118156 5.161466 2.707112 3.054773 3.704817 4.236300 3.007904 4.947342 4.731051 5.108718 4.119793 5.063095 2.541195 3.100548 1.762079 0.000000 2.759815 2.187850 2.773985 3.581320 1.111090 2.769180 4.785504 2.179906 3.320946 5.811786 6.053298 6.853963 7.291816 5.434821 8.162814 7.971482 7.890436 6.205884 7.424646 2.523207 3.707761 4.171507 3.251982 0.000000 3.404589 2.129646 2.698304 2.715849 1.111478 3.411157 4.112341 2.179900 3.860279 4.789396 5.000981 5.694033 6.075262 4.648000 6.826477 6.660543 6.720095 5.448681 6.453621 2.950518 3.753113 3.037944 2.086871 1.789882 0.000000 3.403223 2.130378 2.684517 3.970518 3.410561 1.110679 4.951493 3.859833 2.178081 6.270159 7.261236 6.779261 8.524735 7.268748 8.893566 8.124647 9.603675 8.473881 9.581942 3.251398 2.309271 3.991720 4.637682 3.785405 4.239726 0.000000 2.760377 2.189337 2.765669 4.244958 2.770075 1.110953 5.254122 3.322796 2.179683 6.626572 7.334354 7.440243 8.677710 6.989946 9.313703 8.771906 9.559703 8.035646 9.282526 2.741694 2.886107 4.642987 4.603633 2.624063 3.785973 1.791256 0.000000 6.979456 4.122750 2.791011 2.179361 5.074067 5.014091 1.109469 6.408286 6.362280 2.158548 3.433582 2.634281 4.591931 3.995850 4.819899 4.038251 5.858817 5.360182 6.169496 3.183163 2.524544 2.523982 3.098069 5.395060 4.862230 4.756163 5.335981 0.000000 6.853029 4.167673 2.744354 2.186146 4.664416 5.171568 1.109443 6.164489 6.547787 2.160724 2.729919 3.340685 4.111606 2.671680 4.846665 4.544683 5.084070 3.979125 5.033831 2.555675 3.002512 3.104821 2.584412 4.688194 4.343513 5.246141 5.227726 1.760153 0.000000 2.082295 2.765916 4.150370 4.491349 2.199513 3.309623 6.026278 1.104369 2.680182 6.729049 7.182908 7.302976 8.132544 7.060783 8.616729 8.243136 8.866128 7.873326 8.751528 4.711542 4.846654 4.275985 4.235793 3.108656 2.510505 4.104704 4.025475 6.493360 6.473412 0.000000 1.996087 3.444945 4.664993 5.175556 2.206024 3.828933 6.626029 1.103545 3.282024 7.391671 7.586659 8.221984 8.597135 7.118521 9.335163 9.165150 9.112822 7.725494 8.724424 4.816963 5.524623 5.319591 4.695961 2.477811 2.615079 4.873335 4.076119 7.242778 6.794962 1.813743 0.000000 1.995855 3.444887 4.656183 5.888193 3.827475 2.206181 7.144437 3.282486 1.103568 8.368457 9.144456 8.962459 10.370563 8.946600 10.849489 10.215632 11.283708 9.964752 11.104150 4.994118 4.719049 5.882459 6.179490 4.074706 4.873860 2.612982 2.477007 7.174740 7.368320 3.637089 3.990542 0.000000 2.081886 2.764698 4.143032 5.008121 3.307093 2.199386 6.384088 2.679691 1.104454 7.407492 8.236614 7.826762 9.333333 8.256185 9.659394 8.979803 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7.742049 9.934915 10.367684 5.887374 5.914071 9.468789 10.192147 11.846789 10.601643 4.300086 5.575829 0.000000 10.202466 7.607433 6.776852 5.374762 8.196683 8.842964 4.660472 9.215262 9.781486 3.407377 3.913772 2.166875 3.426476 5.345129 2.145401 1.089182 4.631699 6.141750 5.841543 7.364465 6.825497 4.968842 5.614967 8.826527 7.475874 8.656737 9.471282 4.700024 5.462571 8.844443 9.908756 10.775040 9.454541 2.461507 5.964551 2.492564 0.000000 11.035461 8.833685 8.003796 6.597000 8.652631 10.275656 5.979433 9.764488 11.195600 4.635818 3.440784 4.863418 2.174290 3.896431 2.699167 4.064725 1.088874 3.420267 2.144945 8.060939 8.591261 6.814807 6.075750 8.898578 7.649589 10.566474 10.586196 6.752380 6.107287 9.692907 9.991752 12.240140 11.185917 5.929160 4.986590 2.453838 4.776248 0.000000 8.747042 6.941474 6.112984 5.330364 6.386703 8.165342 4.998153 7.651560 9.155127 4.660964 3.433820 5.857867 3.904088 2.145212 5.335110 6.142366 3.396574 1.088363 2.169437 5.621520 6.929081 6.145584 4.585665 6.113853 5.600810 8.726377 8.067372 6.014612 4.457023 8.058129 7.662743 10.041580 9.549715 6.795776 2.482330 5.933998 7.216102 4.304081 0.000000 10.569897 8.672136 7.876662 6.744021 8.178588 10.042430 6.277542 9.323883 10.958679 5.357672 3.917639 6.142614 3.431306 3.399736 4.632825 5.840164 2.146060 2.170631 1.088654 7.625031 8.637950 7.282976 6.004988 8.136879 7.219748 10.529381 10.127020 7.236640 6.030264 9.500809 9.339786 11.936926 11.168179 7.218731 4.302391 4.778163 6.769413 2.491679 2.473169 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7747317 0.1494928 0.1358842</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-9.91810 -9.91768 -9.91043 -9.91013 -9.90864 -9.90293 -9.90222 -9.90163 -9.90155 -9.89998 -9.89820 -9.89755 -9.89690 -9.89162 -0.94168 -0.83304 -0.80131 -0.75388 -0.72800 -0.69754 -0.69260 -0.67291 -0.66129 -0.62926 -0.58944 -0.58264 -0.56159 -0.55447 -0.53380 -0.51622 -0.50155 -0.46385 -0.45518 -0.44707 -0.44054 -0.42610 -0.42012 -0.41155 -0.40733 -0.39627 -0.38827 -0.38018 -0.37169 -0.36825 -0.36461 -0.35588 -0.34896 -0.34590 -0.33117 -0.32722 -0.32234 -0.31560 -0.31492 -0.30164 -0.29322 -0.29015 -0.28155 -0.27729 -0.24965 -0.24522 -0.22193 -0.19819 -0.19265 -0.17126</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.06466 -0.03703 -0.00488 0.05337 0.05879 0.07239 0.08550 0.09616 0.10347 0.10998 0.11101 0.11473 0.12245 0.12732 0.13095 0.13299 0.13535 0.13698 0.14171 0.14532 0.14974 0.15288 0.16080 0.16418 0.17191 0.17913 0.18152 0.19432 0.20010 0.20124 0.20499 0.21280 0.21584 0.21707 0.22138 0.22757 0.22970 0.23733 0.24174 0.24956 0.25880 0.26562 0.27258 0.28246 0.29519 0.29673 0.30594 0.31142 0.31320 0.32348 0.32880 0.33289 0.33951 0.34087 0.34397 0.35295 0.36074 0.36463 0.37031 0.37528 0.37708 0.37872 0.38450 0.38813 0.39483 0.40138 0.40299 0.40783 0.41027 0.41496 0.42608 0.43231 0.44292 0.44359 0.45775 0.46375 0.47200 0.48048 0.49329 0.50906 0.52085 0.52940 0.53590 0.55533 0.57820 0.58152 0.59590 0.61116 0.62027 0.62659 0.65323 0.66583 0.67193 0.70009 0.71892 0.74204 0.75348 0.77826 0.78455 0.81317 0.83538 0.84499 0.86024 0.88695 0.89852 0.90133 0.91086 0.93184 0.94688 0.95881 0.96881 0.97380 0.98933 0.99484 0.99962 1.01227 1.01494 1.04460 1.05467 1.06026 1.06242 1.10475 1.12072 1.12858 1.13190 1.14934 1.15768 1.16913 1.17884 1.18286 1.19059 1.20865 1.22458 1.24530 1.27998 1.30200 1.34776 1.38623 1.44550 1.46196 1.48501 1.49036 1.55650 1.72397 22.30779 22.47366 22.48001 22.55135 22.55876 22.57271 22.57852 22.60855 22.62727 22.65459 22.66008 22.68573 22.68668 22.71813 22.73518 22.78767 22.82052 31.54128 41.53895</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="232">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="232">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="232">-18.75007 -13.99384 -9.93357 -9.93341 -9.91899 -9.91810 -9.91768 -9.91043 -9.91013 -9.90864 -9.90293 -9.90222 -9.90163 -9.90155 -9.89998 -9.89820 -9.89755 -9.89690 -9.89162 -0.94168 -0.83304 -0.80131 -0.75388 -0.72800 -0.69754 -0.69260 -0.67291 -0.66129 -0.62926 -0.58944 -0.58264 -0.56159 -0.55447 -0.53380 -0.51622 -0.50155 -0.46385 -0.45518 -0.44707 -0.44054 -0.42610 -0.42012 -0.41155 -0.40733 -0.39627 -0.38827 -0.38018 -0.37169 -0.36825 -0.36461 -0.35588 -0.34896 -0.34590 -0.33117 -0.32722 -0.32234 -0.31560 -0.31492 -0.30164 -0.29322 -0.29015 -0.28155 -0.27729 -0.24965 -0.24522 -0.22193 -0.19819 -0.19265 -0.17126 -0.06466 -0.03703 -0.00488 0.05337 0.05879 0.07239 0.08550 0.09616 0.10347 0.10998 0.11101 0.11473 0.12245 0.12732 0.13095 0.13299 0.13535 0.13698 0.14171 0.14532 0.14974 0.15288 0.16080 0.16418 0.17191 0.17913 0.18152 0.19432 0.20010 0.20124 0.20499 0.21280 0.21584 0.21707 0.22138 0.22757 0.22970 0.23733 0.24174 0.24956 0.25880 0.26562 0.27258 0.28246 0.29519 0.29673 0.30594 0.31142 0.31320 0.32348 0.32880 0.33289 0.33951 0.34087 0.34397 0.35295 0.36074 0.36463 0.37031 0.37528 0.37708 0.37872 0.38450 0.38813 0.39483 0.40138 0.40299 0.40783 0.41027 0.41496 0.42608 0.43231 0.44292 0.44359 0.45775 0.46375 0.47200 0.48048 0.49329 0.50906 0.52085 0.52940 0.53590 0.55533 0.57820 0.58152 0.59590 0.61116 0.62027 0.62659 0.65323 0.66583 0.67193 0.70009 0.71892 0.74204 0.75348 0.77826 0.78455 0.81317 0.83538 0.84499 0.86024 0.88695 0.89852 0.90133 0.91086 0.93184 0.94688 0.95881 0.96881 0.97380 0.98933 0.99484 0.99962 1.01227 1.01494 1.04460 1.05467 1.06026 1.06242 1.10475 1.12072 1.12858 1.13190 1.14934 1.15768 1.16913 1.17884 1.18286 1.19059 1.20865 1.22458 1.24530 1.27998 1.30200 1.34776 1.38623 1.44550 1.46196 1.48501 1.49036 1.55650 1.72397 22.30779 22.47366 22.48001 22.55135 22.55876 22.57271 22.57852 22.60855 22.62727 22.65459 22.66008 22.68573 22.68668 22.71813 22.73518 22.78767 22.82052 31.54128 41.53895</array>
                     <matrix cols="232"
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                            size="232">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="232">1.13234 0.85942 0.94553 0.88274 1.10379 1.06281 1.26709 0.31605 0.25473 0.41143 1.15954 0.83072 0.83981 0.78728 0.89228 1.00200 1.07418 0.07401 0.15929 0.27728 1.17437 0.81415 0.73281 0.63137 0.83218 0.93190 0.85686 0.03271 0.21834 0.12547 1.17429 0.81415 0.72587 0.61863 0.85322 0.92305 0.88494 0.04499 0.22906 0.13865 1.17433 0.81419 0.73343 0.61503 0.92358 0.80537 0.90697 0.12839 0.09256 0.13934 1.17434 0.81418 0.73397 0.60997 0.81045 0.93502 0.88641 0.04936 0.20297 0.13523 1.17422 0.81414 0.71733 0.70693 0.87094 0.92774 0.89142 0.08422 0.26644 0.15570 1.17439 0.81415 0.74674 0.60333 0.75633 0.95553 0.88744 0.05907 0.20216 0.13382 1.17439 0.81414 0.74670 0.60019 0.93973 0.75026 0.90902 0.16466 0.07975 0.14437 1.17436 0.81381 0.75679 0.37187 0.87257 0.91873 0.80557 -0.09276 -0.15633 0.09262 1.17431 0.81371 0.75175 0.47034 0.88678 0.91649 0.82353 -0.09320 -0.01465 0.10012 1.17434 0.81401 0.75079 0.54880 0.88583 0.93287 0.81654 0.17916 0.16166 0.20283 1.17432 0.81377 0.75550 0.43401 0.88655 0.92089 0.81481 -0.18466 -0.05722 0.06199 1.17433 0.81395 0.75236 0.53284 0.90285 0.91690 0.81469 0.19831 0.04556 0.23129 1.17434 0.81397 0.75190 0.55184 0.90176 0.91540 0.81680 0.20591 0.10845 0.22295 1.17437 0.81410 0.75380 0.51355 0.88177 0.93810 0.80617 0.05110 0.11898 0.19252 1.17435 0.81396 0.75341 0.54141 0.89466 0.91908 0.81492 0.19416 0.10061 0.23123 1.17437 0.81408 0.75300 0.52679 0.87869 0.93870 0.80799 0.04905 0.14231 0.19344 1.17437 0.81412 0.75381 0.52372 0.88153 0.93770 0.80590 0.09095 0.10026 0.16246 0.51532 0.29676 0.51422 0.27973 0.51000 0.25310 0.51626 0.25368 0.51225 0.29378 0.51275 0.28042 0.51267 0.27850 0.51274 0.29315 0.51338 0.26515 0.51407 0.27703 0.51529 0.28795 0.51602 0.27137 0.51616 0.27242 0.51538 0.28947 0.52030 0.23639 0.52058 0.24079 0.51975 0.23842 0.51973 0.25282 0.51956 0.23943 0.51979 0.25005 0.51952 0.24906</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0025 -0.5525 0.8807</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4443</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.3867 -105.5732 -113.6384</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.3896 9.9709 0.8268</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.1872 8.6262 0.5610 -8.3896 9.9709 0.8268</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-167.5396 6.0151 -3.1335 -32.0625 -41.4873 -6.4207 -1.8521 1.4841 -0.8612 -9.5025</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9028.3202 -1357.8855 -590.5923 -438.4888 370.9126 -31.4396 36.9439 -19.6841 8.0858 -1624.6216 -1522.7422 -342.3488 27.9183 12.2806 12.0391</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="5.818068"
                                 y3="1.032729"
                                 z3="-0.68314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.368882"
                                 y3="-0.33055"
                                 z3="0.113743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.202414"
                                 y3="-0.630447"
                                 z3="0.979646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.865765"
                                 y3="-0.695811"
                                 z3="0.21359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.340554"
                                 y3="1.042597"
                                 z3="-0.455159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.654029"
                                 y3="-0.555057"
                                 z3="0.827822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.286871"
                                 y3="-1.205687"
                                 z3="1.125505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.544387"
                                 y3="1.253875"
                                 z3="-1.387991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.837464"
                                 y3="-0.330336"
                                 z3="-0.126364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.643377"
                                 y3="-1.187705"
                                 z3="0.435436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.401741"
                                 y3="0.037407"
                                 z3="0.291382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.16452"
                                 y3="-2.372532"
                                 z3="-0.102581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.671864"
                                 y3="0.008415"
                                 z3="-0.411728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.952321"
                                 y3="1.294598"
                                 z3="0.822486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.155418"
                                 y3="-1.229597"
                                 z3="-0.949727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.414064"
                                 y3="-2.400698"
                                 z3="-0.795685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.425107"
                                 y3="1.221309"
                                 z3="-0.554591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.708136"
                                 y3="2.45962"
                                 z3="0.669592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.956585"
                                 y3="2.425839"
                                 z3="-0.027701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.110324"
                                 y3="0.111803"
                                 z3="1.818098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.388138"
                                 y3="-1.617452"
                                 z3="1.448971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.981525"
                                 y3="-1.372111"
                                 z3="-0.653806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.594069"
                                 y3="0.298218"
                                 z3="-0.188109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.362213"
                                 y3="1.817316"
                                 z3="0.354572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.411631"
                                 y3="1.182612"
                                 z3="-1.036543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.67728"
                                 y3="-1.59619"
                                 z3="1.203169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.76052"
                                 y3="0.130798"
                                 z3="1.707142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.053815"
                                 y3="-2.240862"
                                 z3="1.440461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.309452"
                                 y3="-0.596966"
                                 z3="2.051803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.469274"
                                 y3="0.557896"
                                 z3="-2.251365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.586292"
                                 y3="2.293886"
                                 z3="-1.751952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.800271"
                                 y3="-0.419483"
                                 z3="0.403737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.79402"
                                 y3="-1.073006"
                                 z3="-0.952154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.59602"
                                 y3="-3.303825"
                                 z3="0.010318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.00237"
                                 y3="1.341016"
                                 z3="1.365088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.115055"
                                 y3="-1.240207"
                                 z3="-1.480185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.784662"
                                 y3="-3.34821"
                                 z3="-1.202073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.383068"
                                 y3="1.184949"
                                 z3="-1.087561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.347045"
                                 y3="3.406372"
                                 z3="1.086647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.540831"
                                 y3="3.345479"
                                 z3="-0.142492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C17H21NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21NO/c1-2-9-17-15(5-1)6-3-7-16(17)8-4-10-18-11-13-19-14-12-18/h1-3,5-7,9H,4,8,10-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,4,17,15,12,7,14,3,5,6,8,9,13,10,11,2,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3/rA:40ONCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s5;s1s6;s7;s10;s10;s11;s11;s13;s12s15;s13;s14;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.914114 0.000000 4.313231 1.483366 0.000000 5.321398 2.531597 1.541994 0.000000 2.488001 1.486601 2.480544 3.097397 0.000000 2.481745 1.487251 2.457468 3.840317 2.433877 0.000000 6.749220 3.892821 2.559046 1.555677 4.550987 4.992437 0.000000 1.472407 2.479399 3.826384 4.460785 1.537540 2.862531 5.975631 0.000000 1.472523 2.480232 3.811419 4.996692 2.868382 1.536714 6.311964 2.402806 0.000000 7.864776 5.095188 3.923877 2.566509 5.532356 6.341256 1.522047 6.897436 7.550740 0.000000 8.337002 5.785070 4.702975 3.349665 5.877216 7.100892 2.591085 7.249054 8.257981 1.448022 0.000000 8.697962 5.902120 4.824540 3.477640 6.487931 7.117687 2.528891 7.733856 8.258503 1.401736 2.453423 0.000000 9.548910 7.068460 6.070520 4.634332 7.088400 8.436497 3.910922 8.367260 9.519638 2.502629 1.452039 2.834884 0.000000 7.919244 5.608799 4.581738 3.503440 5.450725 6.860402 3.019433 6.862586 8.013831 2.531222 1.436864 3.787957 2.476768 0.000000 10.230328 7.652082 6.671094 5.181749 7.848379 9.012272 4.390083 9.057943 10.066991 2.868935 2.494201 2.446964 1.433856 3.790243 0.000000 9.850550 7.149890 6.150643 4.716164 7.589274 8.434233 3.859839 8.777452 9.503954 2.474336 2.854972 1.429177 2.453102 4.290732 1.394565 0.000000 10.245717 7.975036 7.050314 5.679681 7.768353 9.353997 5.083113 9.008188 10.388039 3.810712 2.492249 4.269691 1.434886 2.831322 2.497160 3.768192 0.000000 8.749975 6.710005 5.810176 4.789306 6.313451 7.957059 4.416431 7.634564 9.024671 3.806773 2.470635 4.923561 2.847179 1.397107 4.281021 5.125237 2.445409 0.000000 9.895159 7.828164 6.949021 5.749606 7.439375 9.152067 5.290054 8.688522 10.174951 4.315452 2.867744 5.122642 2.464240 2.453486 3.775166 4.917274 1.395714 1.430378 0.000000 4.566362 2.164364 1.123573 2.185318 2.747278 2.809944 2.821703 4.184256 4.227055 4.206037 4.763940 5.304264 6.198106 4.346877 6.979953 6.607827 7.040776 5.481685 6.750490 0.000000 4.830505 2.097811 1.108575 2.166381 3.407149 2.578521 2.725775 4.576274 4.004523 4.179120 5.198222 4.868691 6.544408 5.264229 6.980137 6.270367 7.648080 6.572820 7.667089 1.789904 0.000000 5.401506 2.715410 2.169977 1.105965 3.381610 4.043524 2.191454 4.486515 4.994360 2.847905 3.785051 3.346982 4.859885 4.230630 5.147433 4.516561 5.997278 5.481527 6.261099 3.096207 2.541736 0.000000 5.298559 2.861128 2.193819 1.106018 2.858075 4.271238 2.182514 4.237690 5.281296 2.757343 3.045129 3.840576 4.281609 2.915163 5.046970 4.870156 5.116496 4.038795 5.026027 2.521636 3.093300 1.776793 0.000000 2.779145 2.161335 2.779818 3.545128 1.120858 2.742427 4.800905 2.179800 3.312187 5.838888 6.032846 6.950437 7.303258 5.360638 8.215817 8.064282 7.862834 6.112359 7.353994 2.572529 3.734188 4.105721 3.203870 0.000000 3.427998 2.128179 2.719554 2.735144 1.104766 3.394658 4.202421 2.162693 3.854059 4.922217 5.122834 5.869624 6.227202 4.744745 6.996601 6.843745 6.853814 5.545598 6.566395 3.063722 3.744155 2.952677 2.192151 1.800460 0.000000 3.430857 2.121462 2.666005 4.039504 3.391178 1.106971 4.980092 3.854172 2.171652 6.380202 7.322058 7.008417 8.653951 7.242457 9.098677 8.373320 9.689246 8.442670 9.603925 3.143985 2.302399 4.142122 4.711375 3.755202 4.227437 0.000000 2.765020 2.165276 2.766343 4.252423 2.742850 1.120241 5.253632 3.299676 2.175821 6.660750 7.301444 7.582739 8.695384 6.870174 9.402319 8.916077 9.522626 7.891816 9.179587 2.652586 2.958247 4.702511 4.580319 2.574694 3.761835 1.800946 0.000000 7.050184 4.138156 2.810046 2.176700 5.088832 5.037962 1.106842 6.430925 6.388444 2.155440 3.467514 2.617898 4.645442 4.060259 4.853742 4.039451 5.922420 5.452907 6.258211 3.218873 2.520287 2.492511 3.085275 5.414537 4.892254 4.780708 5.373427 0.000000 6.905239 4.166197 2.731321 2.184017 4.721818 5.112341 1.108638 6.230373 6.526874 2.177377 2.806988 3.351907 4.212041 2.790744 4.919437 4.582603 5.199811 4.123944 5.173322 2.532250 2.946488 3.096416 2.575832 4.710676 4.484314 5.156174 5.133523 1.772423 0.000000 2.122272 2.755709 4.121922 4.542363 2.176074 3.279358 6.093799 1.111505 2.678904 6.901487 7.344883 7.563855 8.364468 7.157386 8.903635 8.545132 9.079052 7.978957 8.912294 4.724846 4.770299 4.294358 4.397917 3.098811 2.469809 4.076415 3.992119 6.474640 6.533543 0.000000 2.061588 3.442465 4.657920 5.161779 2.190721 3.843995 6.653907 1.102654 3.330842 7.464242 7.622304 8.370743 8.672757 7.097871 9.459175 9.325194 9.153656 7.687654 8.716146 4.861806 5.511475 5.257357 4.729286 2.482526 2.544777 4.886073 4.083458 7.230908 6.840606 1.810184 0.000000 2.062752 3.444769 4.638584 5.943978 3.852924 2.191936 7.167052 3.331580 1.102702 8.478582 9.214032 9.189027 10.512549 8.928678 11.068662 10.473607 11.385065 9.938296 11.135167 4.927300 4.689836 5.990300 6.275534 4.101942 4.888893 2.555547 2.482389 7.167336 7.300396 3.665840 4.112307 0.000000 2.122985 2.751122 4.102114 5.078280 3.277541 2.176273 6.427402 2.676922 1.111474 7.566599 8.363605 8.108569 9.542772 8.292207 9.950671 9.304625 10.481054 9.348591 10.400520 4.758958 4.202601 4.831002 5.431713 3.996896 4.066385 2.483194 3.096630 6.425393 6.819292 2.470372 3.665275 1.810545 0.000000 8.617150 5.788032 4.744960 3.592136 6.593770 6.876565 2.712876 7.773834 8.007309 2.158919 3.448480 1.096925 3.931690 4.683168 3.431418 2.184162 5.366535 5.906669 6.196995 5.354584 4.559286 3.288817 4.220257 7.136432 6.106169 6.610083 7.421688 2.356607 3.626293 7.537631 8.524139 8.886614 7.779177 0.000000 7.128018 4.844362 3.782310 2.994084 4.718404 5.989874 2.656132 6.193024 7.197303 2.769400 2.193281 4.158735 3.472622 1.094979 4.680613 4.948295 3.926147 2.155140 3.441524 3.377136 4.500568 3.920820 2.459362 4.505284 4.177119 6.396235 5.898519 3.706115 2.169674 6.605368 6.469701 8.056349 7.575488 4.874666 0.000000 11.195298 8.680165 7.743896 6.239827 8.818117 10.061378 5.486545 9.976661 11.073318 3.965464 3.483219 3.447551 2.187111 4.661589 1.096540 2.169942 2.718789 4.909533 4.109945 8.056842 8.063508 6.153746 6.052297 9.196675 7.919462 10.159574 10.467363 5.928544 5.998542 9.781986 10.328592 12.091226 10.923126 4.343239 5.627830 0.000000 10.567608 7.874696 6.927569 5.537670 8.402723 9.117767 4.716203 9.517710 10.141500 3.454608 3.950352 2.187622 3.450261 5.386277 2.165562 1.095570 4.659389 6.196202 5.894773 7.472883 6.937364 5.188651 5.787732 8.954530 7.677877 8.969906 9.674046 4.704085 5.498557 9.191634 10.109821 11.099408 9.848358 2.502401 6.026633 2.508181 0.000000 11.209467 8.963063 8.068986 6.654184 8.747672 10.365309 6.048473 9.932239 11.363112 4.683406 3.479460 4.897439 2.183850 3.928145 2.712223 4.101101 1.096844 3.444942 2.167478 8.108355 8.641706 6.872753 6.109130 8.885919 7.794866 10.686102 10.574213 6.821144 6.226749 9.940637 10.052825 12.378688 11.403683 5.974626 5.022983 2.471309 4.808071 0.000000 8.685355 6.898039 6.083168 5.283207 6.349281 8.048288 5.051427 7.632097 9.078578 4.693056 3.461988 5.902822 3.942891 2.164527 5.376732 6.197077 3.433148 1.095747 2.189483 5.590827 6.913178 6.078030 4.464949 5.971319 5.665513 8.624404 7.850598 6.105353 4.594565 8.106685 7.574063 9.938658 9.513068 6.837343 2.480197 5.986752 7.275257 4.345036 0.000000 10.627694 8.725961 7.908130 6.759445 8.216888 10.034995 6.357445 9.405703 11.010035 5.411007 3.963242 6.192260 3.458841 3.440592 4.661704 5.891927 2.166867 2.191573 1.095563 7.651041 8.670296 7.281037 5.971187 8.064766 7.335805 10.545352 10.013513 7.338001 6.185658 9.664365 9.327410 11.962186 11.268881 7.273823 4.337208 4.811202 6.819089 2.504078 2.515390 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7721313 0.1454252 0.1315857</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= 228 228 228 228 228 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="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= 12246 NPrTT= 61887 LenC2= 10527 LenP2D= 33571.</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= 232 RedAO= T EigKep= 4.24D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 228 228 228 228 228 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">-789.006474244710</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.112208084484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105733839774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.281628358190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169420273706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.284363722875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002735364684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.289838723401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005475000527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.289962201519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123478118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.289969868431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007666913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.289973264132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003395701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.289941502537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000031761596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.289941679836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.289941708749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.289941878986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000170236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.289941887831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.289941887975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.289941888001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.289941887981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-789.289941888</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.857802595003e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.517618657743e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.601405942274e+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=371777344.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182886 IEndB=      182886 NGot=   402653184 MDV=    37200393</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    37200393 LenY=    37146128</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=  27028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.94424586e-01 -2.17357451e-01 3.46488377e-01</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 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014774563 0.012681245 0.001449863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003239399 0.005840891 0.017976994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003611817 -0.007553677 -0.015753466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003716021 0.000213803 0.000763686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006684844 -0.007119569 -0.011119013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001532071 -0.008874530 -0.008673991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001988543 -0.000863665 0.006890048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002361794 0.009801240 -0.000131040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006899294 -0.001969601 0.008092669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004166061 0.007920854 0.011945057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010916614 -0.001227336 0.005860667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007015757 -0.010173529 -0.007149755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015111969 -0.000261604 -0.009531852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011178058 -0.013084600 0.002922510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008516555 0.013462477 -0.001423735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006877032 -0.015891412 -0.001188841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003865657 -0.014321711 -0.005840449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007153735 0.014248537 -0.000567527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001916269 0.015884309 0.005194405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000924039 0.004885694 0.002351896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000221437 0.001842785 -0.002770680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001313056 0.000231585 0.003699122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001334466 -0.000031845 0.002310397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002364033 0.000608838 0.004614384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004268232 -0.000040626 0.000498566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000387561 0.001896699 -0.001096977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000149474 0.004267573 0.001941462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000464609 0.000375719 -0.003096170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001813928 0.000031876 -0.001326942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005480416 -0.001758533 -0.003099758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006926924 0.000261969 -0.002872686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001125941 -0.007209644 0.001840793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002216673 -0.006190210 -0.000181749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003810744 -0.003331622 0.002279024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002163139 0.001965996 0.001620776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004849712 -0.000279778 -0.002851983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002368587 -0.003500393 -0.002191319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004484472 -0.000214617 -0.002710026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002216709 0.003948811 0.002374376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003299902 0.003527600 -0.001048736</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.017976994</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006329305</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">-789.298583406151</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.298614345163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030939012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.298614199979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000145184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.298614509401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000309422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.298614520671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.298614526122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.298614526219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.298614526231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-789.298614526</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.851821294638e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.492619207421e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.589214981783e+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=371777344.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182886 IEndB=      182886 NGot=   402653184 MDV=    37200393</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    37200393 LenY=    37146128</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=  27028 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="232">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="232">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.851821294638D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5149.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-15T17:07:04.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O 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 H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                               size="232">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
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                         units="nonsi:debye">-0.4810119 -0.2970441 0.2774082</array>
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                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H21NO/c1-2-9-17-15(5-1)6-3-7-16(17)8-4-10-18-11-13-19-14-12-18/h1-3,5-7,9H,4,8,10-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,4,17,15,12,7,14,3,5,6,8,9,13,10,11,2,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3/rA:40ONCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s5;s1s6;s7;s10;s10;s11;s11;s13;s12s15;s13;s14;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s17;s18;s19;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000205703</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H21NO)]</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="5.81807"
                        y3="1.03273"
                        z3="-0.68314"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.36888"
                        y3="-0.33055"
                        z3="0.11374"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.20241"
                        y3="-0.63045"
                        z3="0.97965"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.86577"
                        y3="-0.69581"
                        z3="0.21359"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.34055"
                        y3="1.0426"
                        z3="-0.45516"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.65403"
                        y3="-0.55506"
                        z3="0.82782"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.28687"
                        y3="-1.20569"
                        z3="1.1255"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.54439"
                        y3="1.25388"
                        z3="-1.38799"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.83746"
                        y3="-0.33034"
                        z3="-0.12636"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.64338"
                        y3="-1.18771"
                        z3="0.43544"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.40174"
                        y3="0.03741"
                        z3="0.29138"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.16452"
                        y3="-2.37253"
                        z3="-0.10258"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.67186"
                        y3="0.00842"
                        z3="-0.41173"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.95232"
                        y3="1.2946"
                        z3="0.82249"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.15542"
                        y3="-1.2296"
                        z3="-0.94973"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.41406"
                        y3="-2.4007"
                        z3="-0.79569"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.42511"
                        y3="1.22131"
                        z3="-0.55459"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.70814"
                        y3="2.45962"
                        z3="0.66959"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.95659"
                        y3="2.42584"
                        z3="-0.0277"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.11032"
                        y3="0.1118"
                        z3="1.8181"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.38814"
                        y3="-1.61745"
                        z3="1.44897"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.98153"
                        y3="-1.37211"
                        z3="-0.65381"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.59407"
                        y3="0.29822"
                        z3="-0.18811"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.36221"
                        y3="1.81732"
                        z3="0.35457"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.41163"
                        y3="1.18261"
                        z3="-1.03654"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.67728"
                        y3="-1.59619"
                        z3="1.20317"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.76052"
                        y3="0.1308"
                        z3="1.70714"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.05382"
                        y3="-2.24086"
                        z3="1.44046"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.30945"
                        y3="-0.59697"
                        z3="2.0518"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.46927"
                        y3="0.5579"
                        z3="-2.25137"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.58629"
                        y3="2.29389"
                        z3="-1.75195"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.80027"
                        y3="-0.41948"
                        z3="0.40374"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.79402"
                        y3="-1.07301"
                        z3="-0.95215"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.59602"
                        y3="-3.30383"
                        z3="0.01032"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.00237"
                        y3="1.34102"
                        z3="1.36509"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.11505"
                        y3="-1.24021"
                        z3="-1.48019"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.78466"
                        y3="-3.34821"
                        z3="-1.20207"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.38307"
                        y3="1.18495"
                        z3="-1.08756"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.34705"
                        y3="3.40637"
                        z3="1.08665"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.54083"
                        y3="3.34548"
                        z3="-0.14249"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <formula concise="C17H21NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">234.18799999999987</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/C17H21NO/c1-2-9-17-15(5-1)6-3-7-16(17)8-4-10-18-11-13-19-14-12-18/h1-3,5-7,9H,4,8,10-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,4,17,15,12,7,14,3,5,6,8,9,13,10,11,2,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3/rA:40ONCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s5;s1s6;s7;s10;s10;s11;s11;s13;s12s15;s13;s14;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s17;s18;s19;/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-3601.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=000205703-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000205703</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 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 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 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">0.000094 0.000026 0.021370 0.008075</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.004404e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1328.9234584661</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">540</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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="5.818068"
                                 y3="1.032729"
                                 z3="-0.68314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.368882"
                                 y3="-0.33055"
                                 z3="0.113743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.202414"
                                 y3="-0.630447"
                                 z3="0.979646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.865765"
                                 y3="-0.695811"
                                 z3="0.21359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.340554"
                                 y3="1.042597"
                                 z3="-0.455159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.654029"
                                 y3="-0.555057"
                                 z3="0.827822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.286871"
                                 y3="-1.205687"
                                 z3="1.125505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.544387"
                                 y3="1.253875"
                                 z3="-1.387991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.837464"
                                 y3="-0.330336"
                                 z3="-0.126364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.643377"
                                 y3="-1.187705"
                                 z3="0.435436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.401741"
                                 y3="0.037407"
                                 z3="0.291382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.16452"
                                 y3="-2.372532"
                                 z3="-0.102581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.671864"
                                 y3="0.008415"
                                 z3="-0.411728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.952321"
                                 y3="1.294598"
                                 z3="0.822486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.155418"
                                 y3="-1.229597"
                                 z3="-0.949727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.414064"
                                 y3="-2.400698"
                                 z3="-0.795685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.425107"
                                 y3="1.221309"
                                 z3="-0.554591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.708136"
                                 y3="2.45962"
                                 z3="0.669592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.956585"
                                 y3="2.425839"
                                 z3="-0.027701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.110324"
                                 y3="0.111803"
                                 z3="1.818098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.388138"
                                 y3="-1.617452"
                                 z3="1.448971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.981525"
                                 y3="-1.372111"
                                 z3="-0.653806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.594069"
                                 y3="0.298218"
                                 z3="-0.188109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.362213"
                                 y3="1.817316"
                                 z3="0.354572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.411631"
                                 y3="1.182612"
                                 z3="-1.036543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.67728"
                                 y3="-1.59619"
                                 z3="1.203169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.76052"
                                 y3="0.130798"
                                 z3="1.707142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.053815"
                                 y3="-2.240862"
                                 z3="1.440461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.309452"
                                 y3="-0.596966"
                                 z3="2.051803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.469274"
                                 y3="0.557896"
                                 z3="-2.251365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.586292"
                                 y3="2.293886"
                                 z3="-1.751952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.800271"
                                 y3="-0.419483"
                                 z3="0.403737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.79402"
                                 y3="-1.073006"
                                 z3="-0.952154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.59602"
                                 y3="-3.303825"
                                 z3="0.010318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.00237"
                                 y3="1.341016"
                                 z3="1.365088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.115055"
                                 y3="-1.240207"
                                 z3="-1.480185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.784662"
                                 y3="-3.34821"
                                 z3="-1.202073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.383068"
                                 y3="1.184949"
                                 z3="-1.087561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.347045"
                                 y3="3.406372"
                                 z3="1.086647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.540831"
                                 y3="3.345479"
                                 z3="-0.142492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C17H21NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21NO/c1-2-9-17-15(5-1)6-3-7-16(17)8-4-10-18-11-13-19-14-12-18/h1-3,5-7,9H,4,8,10-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,4,17,15,12,7,14,3,5,6,8,9,13,10,11,2,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3/rA:40ONCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s5;s1s6;s7;s10;s10;s11;s11;s13;s12s15;s13;s14;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 2.914115 0.000000 4.313231 1.483366 0.000000 5.321398 2.531596 1.541994 0.000000 2.488001 1.486602 2.480545 3.097397 0.000000 2.481745 1.487251 2.457468 3.840317 2.433877 0.000000 6.749221 3.892821 2.559046 1.555677 4.550988 4.992437 0.000000 1.472407 2.479399 3.826384 4.460784 1.537540 2.862531 5.975631 0.000000 1.472522 2.480232 3.811419 4.996692 2.868381 1.536714 6.311964 2.402806 0.000000 7.864776 5.095188 3.923877 2.566509 5.532357 6.341256 1.522047 6.897436 7.550741 0.000000 8.337003 5.785070 4.702976 3.349665 5.877217 7.100892 2.591085 7.249054 8.257981 1.448022 0.000000 8.697963 5.902120 4.824540 3.477641 6.487932 7.117688 2.528891 7.733857 8.258503 1.401737 2.453423 0.000000 9.548911 7.068460 6.070520 4.634332 7.088401 8.436497 3.910921 8.367260 9.519638 2.502628 1.452039 2.834884 0.000000 7.919244 5.608799 4.581738 3.503440 5.450725 6.860402 3.019432 6.862586 8.013830 2.531221 1.436864 3.787957 2.476768 0.000000 10.230328 7.652081 6.671094 5.181748 7.848379 9.012272 4.390081 9.057942 10.066990 2.868934 2.494200 2.446964 1.433855 3.790242 0.000000 9.850551 7.149890 6.150643 4.716165 7.589276 8.434233 3.859839 8.777453 9.503955 2.474337 2.854973 1.429177 2.453102 4.290732 1.394565 0.000000 10.245717 7.975036 7.050313 5.679681 7.768353 9.353997 5.083112 9.008187 10.388039 3.810712 2.492249 4.269691 1.434886 2.831322 2.497159 3.768192 0.000000 8.749975 6.710005 5.810176 4.789306 6.313451 7.957059 4.416430 7.634563 9.024671 3.806773 2.470635 4.923562 2.847179 1.397107 4.281021 5.125238 2.445409 0.000000 9.895160 7.828164 6.949022 5.749607 7.439376 9.152067 5.290053 8.688522 10.174951 4.315452 2.867745 5.122643 2.464241 2.453487 3.775166 4.917274 1.395714 1.430379 0.000000 4.566362 2.164364 1.123573 2.185318 2.747279 2.809944 2.821703 4.184256 4.227055 4.206037 4.763940 5.304264 6.198105 4.346876 6.979952 6.607828 7.040775 5.481685 6.750490 0.000000 4.830505 2.097811 1.108575 2.166381 3.407150 2.578521 2.725776 4.576274 4.004522 4.179121 5.198222 4.868691 6.544407 5.264229 6.980137 6.270367 7.648080 6.572820 7.667090 1.789905 0.000000 5.401506 2.715411 2.169977 1.105965 3.381611 4.043524 2.191455 4.486515 4.994360 2.847905 3.785051 3.346982 4.859885 4.230630 5.147433 4.516561 5.997278 5.481527 6.261099 3.096207 2.541736 0.000000 5.298559 2.861128 2.193820 1.106017 2.858076 4.271237 2.182514 4.237689 5.281296 2.757343 3.045129 3.840577 4.281609 2.915163 5.046970 4.870157 5.116496 4.038795 5.026028 2.521636 3.093300 1.776793 0.000000 2.779145 2.161336 2.779819 3.545128 1.120858 2.742427 4.800906 2.179800 3.312186 5.838889 6.032846 6.950438 7.303258 5.360639 8.215817 8.064283 7.862834 6.112359 7.353995 2.572530 3.734188 4.105721 3.203870 0.000000 3.427998 2.128179 2.719554 2.735143 1.104767 3.394657 4.202420 2.162693 3.854059 4.922216 5.122834 5.869625 6.227202 4.744745 6.996601 6.843745 6.853814 5.545598 6.566396 3.063722 3.744154 2.952677 2.192151 1.800460 0.000000 3.430856 2.121462 2.666005 4.039504 3.391178 1.106971 4.980092 3.854172 2.171652 6.380202 7.322058 7.008418 8.653950 7.242457 9.098676 8.373321 9.689245 8.442670 9.603925 3.143985 2.302399 4.142122 4.711374 3.755202 4.227436 0.000000 2.765020 2.165276 2.766342 4.252422 2.742850 1.120242 5.253632 3.299676 2.175821 6.660749 7.301444 7.582739 8.695383 6.870173 9.402318 8.916078 9.522625 7.891815 9.179587 2.652586 2.958247 4.702511 4.580319 2.574694 3.761835 1.800946 0.000000 7.050184 4.138155 2.810046 2.176700 5.088833 5.037962 1.106842 6.430924 6.388444 2.155440 3.467513 2.617898 4.645442 4.060258 4.853741 4.039452 5.922420 5.452907 6.258212 3.218872 2.520287 2.492511 3.085275 5.414537 4.892254 4.780708 5.373426 0.000000 6.905239 4.166197 2.731321 2.184017 4.721818 5.112341 1.108638 6.230373 6.526874 2.177377 2.806989 3.351907 4.212041 2.790744 4.919437 4.582603 5.199811 4.123944 5.173323 2.532249 2.946488 3.096416 2.575832 4.710677 4.484314 5.156173 5.133522 1.772423 0.000000 2.122273 2.755709 4.121923 4.542363 2.176074 3.279358 6.093799 1.111505 2.678904 6.901487 7.344884 7.563855 8.364468 7.157386 8.903634 8.545133 9.079051 7.978957 8.912294 4.724846 4.770299 4.294358 4.397917 3.098811 2.469809 4.076415 3.992119 6.474640 6.533543 0.000000 2.061589 3.442466 4.657921 5.161779 2.190721 3.843995 6.653908 1.102654 3.330842 7.464243 7.622304 8.370743 8.672757 7.097871 9.459175 9.325195 9.153655 7.687654 8.716146 4.861806 5.511475 5.257357 4.729285 2.482525 2.544777 4.886073 4.083459 7.230908 6.840606 1.810184 0.000000 2.062752 3.444769 4.638584 5.943978 3.852924 2.191936 7.167053 3.331581 1.102702 8.478583 9.214033 9.189028 10.512549 8.928678 11.068662 10.473608 11.385065 9.938295 11.135167 4.927300 4.689836 5.990301 6.275533 4.101942 4.888893 2.555547 2.482390 7.167337 7.300396 3.665840 4.112307 0.000000 2.122985 2.751122 4.102114 5.078280 3.277541 2.176273 6.427403 2.676922 1.111474 7.566600 8.363606 8.108570 9.542772 8.292207 9.950670 9.304626 10.481054 9.348592 10.400521 4.758958 4.202601 4.831002 5.431713 3.996896 4.066385 2.483193 3.096631 6.425392 6.819292 2.470373 3.665276 1.810545 0.000000 8.617151 5.788032 4.744960 3.592136 6.593771 6.876565 2.712876 7.773834 8.007309 2.158919 3.448480 1.096925 3.931690 4.683168 3.431418 2.184162 5.366535 5.906669 6.196996 5.354584 4.559286 3.288817 4.220258 7.136433 6.106169 6.610083 7.421688 2.356607 3.626293 7.537632 8.524139 8.886614 7.779177 0.000000 7.128019 4.844362 3.782310 2.994084 4.718405 5.989875 2.656132 6.193024 7.197303 2.769399 2.193281 4.158736 3.472621 1.094979 4.680612 4.948296 3.926146 2.155140 3.441524 3.377136 4.500568 3.920820 2.459363 4.505285 4.177119 6.396235 5.898519 3.706115 2.169674 6.605369 6.469702 8.056349 7.575489 4.874666 0.000000 11.195298 8.680165 7.743896 6.239828 8.818117 10.061378 5.486545 9.976661 11.073318 3.965464 3.483220 3.447551 2.187112 4.661589 1.096541 2.169942 2.718789 4.909534 4.109946 8.056842 8.063509 6.153746 6.052298 9.196676 7.919462 10.159574 10.467363 5.928544 5.998543 9.781986 10.328592 12.091226 10.923126 4.343239 5.627830 0.000000 10.567608 7.874696 6.927569 5.537670 8.402724 9.117767 4.716203 9.517710 10.141500 3.454608 3.950352 2.187622 3.450261 5.386277 2.165562 1.095570 4.659389 6.196203 5.894773 7.472883 6.937364 5.188651 5.787732 8.954531 7.677877 8.969907 9.674046 4.704086 5.498558 9.191634 10.109821 11.099409 9.848358 2.502402 6.026633 2.508180 0.000000 11.209468 8.963063 8.068987 6.654184 8.747673 10.365309 6.048473 9.932239 11.363113 4.683406 3.479461 4.897439 2.183850 3.928146 2.712223 4.101101 1.096845 3.444943 2.167479 8.108355 8.641706 6.872754 6.109130 8.885920 7.794866 10.686102 10.574213 6.821145 6.226749 9.940638 10.052825 12.378688 11.403683 5.974627 5.022983 2.471309 4.808071 0.000000 8.685355 6.898040 6.083168 5.283208 6.349282 8.048288 5.051427 7.632097 9.078578 4.693055 3.461988 5.902822 3.942890 2.164527 5.376731 6.197077 3.433148 1.095747 2.189483 5.590827 6.913179 6.078030 4.464950 5.971320 5.665513 8.624404 7.850597 6.105353 4.594565 8.106685 7.574063 9.938658 9.513069 6.837344 2.480197 5.986752 7.275257 4.345036 0.000000 10.627695 8.725962 7.908131 6.759445 8.216888 10.034996 6.357445 9.405704 11.010036 5.411007 3.963243 6.192261 3.458842 3.440593 4.661705 5.891928 2.166868 2.191574 1.095563 7.651042 8.670297 7.281038 5.971187 8.064767 7.335806 10.545353 10.013513 7.338001 6.185659 9.664365 9.327410 11.962186 11.268882 7.273823 4.337208 4.811203 6.819089 2.504078 2.515390 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H21NO</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="-5.597597"
                                 y3="0.954251"
                                 z3="0.659009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.12346"
                                 y3="-0.393623"
                                 z3="-0.085267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.95292"
                                 y3="-0.707477"
                                 z3="-0.940665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.613808"
                                 y3="-0.713575"
                                 z3="-0.176148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.121192"
                                 y3="1.002998"
                                 z3="0.424076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.405257"
                                 y3="-0.673826"
                                 z3="-0.78555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.546963"
                                 y3="-1.239423"
                                 z3="-1.068463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.327214"
                                 y3="1.230475"
                                 z3="1.350248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.59111"
                                 y3="-0.431602"
                                 z3="0.161324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.90414"
                                 y3="-1.165144"
                                 z3="-0.383495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.638427"
                                 y3="0.079694"
                                 z3="-0.294237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.449589"
                                 y3="-2.315282"
                                 z3="0.203476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.91019"
                                 y3="0.105914"
                                 z3="0.406012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.16327"
                                 y3="1.303821"
                                 z3="-0.877603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.419109"
                                 y3="-1.098089"
                                 z3="0.995351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.700742"
                                 y3="-2.289071"
                                 z3="0.893749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.639597"
                                 y3="1.338396"
                                 z3="0.494619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.896212"
                                 y3="2.488966"
                                 z3="-0.776926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.146389"
                                 y3="2.509727"
                                 z3="-0.082224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.877079"
                                 y3="-0.000283"
                                 z3="-1.81046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.119993"
                                 y3="-1.717201"
                                 z3="-1.366674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.714563"
                                 y3="-1.354114"
                                 z3="0.719796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.361046"
                                 y3="0.301947"
                                 z3="0.181762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.159666"
                                 y3="1.741624"
                                 z3="-0.418108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.194128"
                                 y3="1.1861"
                                 z3="0.996384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.408644"
                                 y3="-1.730385"
                                 z3="-1.115786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.526921"
                                 y3="-0.028623"
                                 z3="-1.693213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.333808"
                                 y3="-2.291559"
                                 z3="-1.338049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.555781"
                                 y3="-0.670751"
                                 z3="-2.0201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.236752"
                                 y3="0.573857"
                                 z3="2.2425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.38897"
                                 y3="2.284143"
                                 z3="1.669334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.55296"
                                 y3="-0.562354"
                                 z3="-0.36184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.531459"
                                 y3="-1.137097"
                                 z3="1.018117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.899384"
                                 y3="-3.261559"
                                 z3="0.132212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.211573"
                                 y3="1.308198"
                                 z3="-1.419112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.37976"
                                 y3="-1.067029"
                                 z3="1.523163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.090743"
                                 y3="-3.210775"
                                 z3="1.339433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.599086"
                                 y3="1.34381"
                                 z3="1.026051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.515712"
                                 y3="3.409639"
                                 z3="-1.233261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.712572"
                                 y3="3.444755"
                                 z3="-0.008613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C17H21NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">234.18799999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H21NO/c1-2-9-17-15(5-1)6-3-7-16(17)8-4-10-18-11-13-19-14-12-18/h1-3,5-7,9H,4,8,10-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,4,17,15,12,7,14,3,5,6,8,9,13,10,11,2,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3/rA:40ONCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s5;s1s6;s7;s10;s10;s11;s11;s13;s12s15;s13;s14;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7721313 0.1454252 0.1315857</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= 12246 NPrTT= 61887 LenC2= 10527 LenP2D= 33571.</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= 232 RedAO= T EigKep= 4.24D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 228 228 228 228 228 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">-789.031265108395</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.130938992023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099673883628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.290090283696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159151291673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.291996717693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001906433996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.298317560998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006320843305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.298495015596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177454598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.298518493554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023477958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.298525827693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007334139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.298582465154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056637461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.298582696425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.298582700291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.298582806332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.298582815073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.298582815410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.298582815471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-789.298582815500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-789.298582816</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.851823035505e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.492619506656e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.589215161823e+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=371777732.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183274 IEndB=      183274 NGot=   402653184 MDV=    37200005</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    37200005 LenY=    37145740</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=  27028 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= 402652548 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=371606221.</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= 27028 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= 1.12D-14 1.00D-09 XBig12= 5.04D+02 1.39D+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= 1.12D-14 1.00D-09 XBig12= 1.03D+02 2.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 5.19D-01 7.50D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 9.80D-05 8.72D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.67D-08 1.14D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.45D-12 1.42D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 8.95D-16 2.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 553 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 192.83 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">225.731 13.559 218.974 28.392 -12.497 133.781</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">357.465 28.357 460.596 80.129 -46.775 240.785</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">PT2966.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-15T17:19:45.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.75482 -13.99217 -9.93606 -9.93583 -9.92091 -9.91991 -9.91853 -9.91618 -9.91584 -9.91502 -9.90775 -9.90721 -9.90640 -9.90612 -9.90574 -9.90391 -9.90289 -9.90248 -9.89489 -0.92831 -0.83798 -0.79482 -0.74813 -0.72505 -0.69584 -0.69220 -0.67022 -0.65977 -0.63163 -0.58817 -0.58274 -0.56085 -0.55314 -0.53422 -0.51502 -0.49973 -0.46180 -0.45642 -0.44473 -0.43984 -0.42624 -0.41721 -0.41118 -0.40820 -0.39484 -0.38897 -0.37907 -0.36971 -0.36784 -0.36263 -0.35510 -0.34794 -0.34530 -0.33280 -0.32869 -0.32076 -0.31858 -0.31180 -0.30148 -0.29495 -0.28883 -0.28426 -0.28098 -0.25335 -0.24841 -0.22149 -0.19950 -0.19191 -0.16794</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.07002 -0.04137 -0.00827 0.04674 0.05464 0.07079 0.08487 0.09654 0.10192 0.10760 0.10979 0.11179 0.12147 0.12390 0.12976 0.13145 0.13324 0.13520 0.13782 0.14110 0.14826 0.15129 0.15917 0.16292 0.16958 0.17512 0.17954 0.19242 0.19560 0.19671 0.20004 0.20777 0.20922 0.21510 0.21626 0.22203 0.22782 0.23141 0.23683 0.24746 0.25531 0.26362 0.27385 0.27996 0.29114 0.29427 0.29956 0.30797 0.31330 0.32159 0.32287 0.33077 0.33427 0.33948 0.34155 0.35150 0.35641 0.36227 0.36828 0.37091 0.37363 0.37644 0.38263 0.38378 0.39240 0.39572 0.39775 0.40248 0.40777 0.40786 0.42282 0.42653 0.43426 0.44107 0.45089 0.45991 0.46257 0.47013 0.48662 0.49912 0.50494 0.52741 0.53324 0.54758 0.57186 0.57862 0.58837 0.60401 0.61227 0.61786 0.63747 0.64486 0.65971 0.68372 0.71421 0.72951 0.74190 0.77636 0.78017 0.80969 0.83571 0.84786 0.85447 0.87804 0.89363 0.90361 0.90942 0.92943 0.94257 0.95472 0.96322 0.96707 0.98529 0.99361 1.00012 1.00679 1.00998 1.04188 1.04618 1.05801 1.06734 1.10137 1.11873 1.12413 1.12663 1.13265 1.15842 1.16108 1.17717 1.18496 1.18904 1.20584 1.21846 1.24224 1.27069 1.29370 1.34062 1.37462 1.43207 1.46273 1.47952 1.49321 1.56205 1.71047 22.30358 22.47290 22.47887 22.55045 22.55817 22.57131 22.57497 22.60750 22.61855 22.65295 22.65511 22.67533 22.67920 22.70343 22.72806 22.76806 22.79805 31.54598 41.52653</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 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.246650 -0.083792 -0.333313 -0.415020 -0.337845 -0.344618 -0.588382 -0.326716 -0.319745 0.427148 0.176471 -0.459302 0.393215 -0.388794 -0.460845 -0.244351 -0.436584 -0.269347 -0.244539 0.172727 0.206202 0.230009 0.230395 0.186125 0.214332 0.209359 0.189123 0.217830 0.206582 0.192990 0.214016 0.212767 0.192575 0.234863 0.238476 0.238290 0.225212 0.236997 0.226007 0.228133</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O 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="19">-0.246650 -0.083792 0.045616 0.045383 0.062613 0.053864 -0.163971 0.080289 0.085597 0.427148 0.176471 -0.224440 0.393215 -0.150318 -0.222555 -0.019138 -0.199587 -0.043340 -0.016407</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">4.86239139e-01 -2.99164856e-01 -2.65709596e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.25730922e+02 1.35586979e+01 2.18974465e+02 2.83917017e+01 -1.24972435e+01 1.33780598e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.5717 -0.0006 -0.0006 -0.0005 1.3797 9.0478 19.5987 22.6711 38.1387</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">19.2189 22.2197 38.0682 68.0152 99.3854 122.6015 149.6204 178.3424 194.3153 218.6173 234.1277 281.3040 299.2381 313.7893 383.8610 403.6002 425.9742 431.1812 463.1570 470.6474 477.5435 497.8958 509.3739 561.4541 588.5614 610.2778 654.9132 702.8034 743.4433 757.3235 765.5744 785.7649 790.7445 809.1696 813.1337 840.4571 852.5129 869.1461 879.2388 901.2072 916.9833 959.5980 982.8380 991.4441 994.5804 1010.3957 1024.4370 1028.2505 1032.4628 1051.9657 1057.0184 1073.0257 1084.4788 1092.1623 1108.1237 1130.4735 1144.0182 1151.6891 1172.9658 1181.3568 1188.0447 1191.6538 1236.4325 1239.1274 1245.0844 1265.3824 1267.3988 1273.9878 1283.7481 1292.0836 1296.9874 1330.2348 1334.0781 1344.6339 1363.8079 1370.6936 1379.5391 1390.9590 1406.0357 1417.4450 1441.7333 1442.2152 1447.3494 1451.8019 1455.7101 1458.3181 1469.0281 1480.1125 1494.3461 1518.4451 1590.3300 1598.6714 1632.7369 2819.5711 2850.3117 2863.4325 2953.5672 2957.6654 2975.8856 2994.1319 3001.8500 3022.8624 3025.2014 3044.4599 3064.0813 3079.0534 3082.3162 3116.8344 3119.5532 3126.2677 3129.7378 3146.1070 3154.0878 3162.0952</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">2.9762 4.9353 4.7528 3.9298 3.7845 2.0567 4.0674 4.0737 3.1828 3.8942 1.8141 3.1426 3.2588 2.3174 2.5503 2.4093 3.8059 3.1364 3.2735 3.1325 3.4070 5.9050 5.4994 3.8714 2.7108 2.5358 3.4669 4.1768 1.2629 1.2541 3.1055 4.2056 1.9820 3.7447 1.6188 1.5929 1.6147 2.6165 1.8926 2.3211 1.4494 1.3781 1.3604 1.3510 3.0392 2.9275 3.3207 2.2680 2.3031 2.5385 2.3508 2.5126 2.1793 2.8358 1.9023 2.2955 2.2987 1.4968 1.1301 1.2075 1.4550 1.1163 1.7908 1.2335 1.6481 1.3893 1.3444 1.4342 1.4068 1.1461 1.3575 1.2892 1.3642 1.2960 1.4035 1.2717 2.1306 1.4510 2.9789 5.2741 2.4285 1.0835 1.0809 1.0955 2.5556 1.0919 1.0867 1.1023 1.1211 3.5891 7.5963 5.3155 6.5532 1.0707 1.0705 1.0688 1.0664 1.0665 1.0601 1.0708 1.0750 1.0893 1.0994 1.0887 1.1037 1.0962 1.0979 1.0865 1.0860 1.0910 1.0879 1.0943 1.0992 1.1003</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0006 0.0014 0.0041 0.0107 0.0220 0.0182 0.0536 0.0763 0.0708 0.1097 0.0586 0.1465 0.1719 0.1344 0.2214 0.2312 0.4069 0.3436 0.4137 0.4088 0.4578 0.8625 0.8407 0.7190 0.5533 0.5564 0.8761 1.2155 0.4112 0.4238 1.0724 1.5299 0.7302 1.4446 0.6306 0.6629 0.6914 1.1645 0.8620 1.1107 0.7181 0.7477 0.7743 0.7824 1.7713 1.7609 2.0533 1.4128 1.4465 1.6552 1.5475 1.7045 1.5101 1.9930 1.3763 1.7285 1.7725 1.1698 0.9161 0.9929 1.2100 0.9339 1.6130 1.1159 1.5053 1.3107 1.2723 1.3715 1.3659 1.1273 1.3454 1.3441 1.4305 1.3806 1.5381 1.4077 2.3890 1.6541 3.4697 6.2433 2.9741 1.3279 1.3341 1.3605 3.1908 1.3682 1.3817 1.4228 1.4750 4.8757 11.3195 8.0040 10.2928 5.0151 5.1243 5.1634 5.4808 5.4967 5.5315 5.6561 5.7074 5.8647 5.9281 5.9453 6.1053 6.1230 6.1455 6.2189 6.2269 6.2822 6.2785 6.3819 6.4427 6.4821</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.0291 0.1507 0.0754 0.4109 0.7554 0.5055 2.1598 1.4616 2.0113 0.4037 2.5777 5.8778 0.7278 13.3750 1.2355 1.7275 9.9758 1.8054 1.3415 1.0623 2.6957 1.0301 1.0533 4.4989 1.6586 10.0872 0.8060 0.8229 3.8017 5.6875 4.4174 7.6263 77.9010 20.5891 57.1799 0.0272 1.1248 2.9260 6.4677 10.9094 0.2184 1.8501 1.9386 0.9759 20.8229 7.9117 7.8909 9.5092 2.6946 26.8191 2.0569 5.9945 6.2195 35.5839 1.5593 56.9541 18.9680 4.2350 1.3634 0.7245 1.8164 1.8403 3.2692 19.6554 7.9506 12.8280 1.6215 0.8891 5.4429 1.8277 9.8318 9.7548 0.7204 11.2522 2.0832 4.4264 11.2784 8.0425 4.9917 4.0202 2.9902 3.0897 1.0914 19.2969 1.6860 4.7500 1.5437 1.6236 14.4775 10.2343 3.8096 8.5331 0.3645 71.5178 49.8778 148.4181 33.9417 100.7847 25.4003 6.0992 40.9342 53.4002 2.5338 38.6964 44.0506 43.2214 34.5854 6.0753 1.2178 18.7419 4.1270 40.9231 42.5716 24.6887</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 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 1 1 1</array>
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                        inline="InChI=1S/C17H21NO/c1-2-9-17-15(5-1)6-3-7-16(17)8-4-10-18-11-13-19-14-12-18/h1-3,5-7,9H,4,8,10-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,16,4,17,15,12,7,14,3,5,6,8,9,13,10,11,2,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3/rA:40ONCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s1s5;s1s6;s7;s10;s10;s11;s11;s13;s12s15;s13;s14;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
