<?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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000037888</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.2861"
                        y3="-1.2700"
                        z3="0.4098"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.8954"
                        y3="0.9287"
                        z3="-0.1482"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.3260"
                        y3="2.1480"
                        z3="-0.4188"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.5673"
                        y3="-1.6986"
                        z3="-0.4818"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.7862"
                        y3="-0.1775"
                        z3="0.1318"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6081"
                        y3="-0.1174"
                        z3="0.1213"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.4856"
                        y3="-1.4616"
                        z3="0.4469"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.2505"
                        y3="1.0797"
                        z3="-0.1717"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.5331"
                        y3="0.9657"
                        z3="-0.1529"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.7192"
                        y3="1.1124"
                        z3="-0.1754"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.4219"
                        y3="-0.1670"
                        z3="0.1321"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.5066"
                        y3="2.2281"
                        z3="-0.4574"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.8873"
                        y3="2.1666"
                        z3="-0.4473"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.6739"
                        y3="-1.2557"
                        z3="0.4049"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.0706"
                        y3="-1.7804"
                        z3="-1.8614"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.2955"
                        y3="-2.9278"
                        z3="-0.1422"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.9206"
                        y3="-0.1113"
                        z3="0.0808"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.2380"
                        y3="-2.5997"
                        z3="0.7662"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.5635"
                        y3="1.7911"
                        z3="0.7702"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.8665"
                        y3="1.1468"
                        z3="1.1931"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.8748"
                        y3="-1.3766"
                        z3="1.4704"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.8001"
                        y3="-2.3175"
                        z3="0.4472"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.9914"
                        y3="3.1719"
                        z3="-0.6908"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.4572"
                        y3="3.0623"
                        z3="-0.6795"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.6481"
                        y3="-0.8391"
                        z3="-2.2254"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.3156"
                        y3="-2.5671"
                        z3="-1.9788"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.8980"
                        y3="-2.0078"
                        z3="-2.5443"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.6572"
                        y3="-3.8167"
                        z3="-0.2031"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.7028"
                        y3="-2.8625"
                        z3="0.8729"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.1496"
                        y3="-3.0666"
                        z3="-0.8142"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.3071"
                        y3="0.4506"
                        z3="0.9373"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.3886"
                        y3="-1.0986"
                        z3="0.0822"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.2547"
                        y3="0.3857"
                        z3="-0.8367"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.6217"
                        y3="-3.0715"
                        z3="1.5399"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.2409"
                        y3="-3.2541"
                        z3="-0.1110"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.2520"
                        y3="-2.5464"
                        z3="1.1702"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.7642"
                        y3="2.7481"
                        z3="0.2766"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.9473"
                        y3="1.9739"
                        z3="1.6594"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.4129"
                        y3="1.7891"
                        z3="1.8893"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.6797"
                        y3="0.1812"
                        z3="1.6749"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.5000"
                        y3="0.9498"
                        z3="0.3219"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <formula concise="C 16 H 21 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</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/C16H21NO3/c1-6-19-14-8-7-12-15(18)10(2)11(3)20-16(12)13(14)9-17(4)5/h7-8H,6,9H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,18,15,16,19,12,13,7,11,14,8,5,9,10,6,4,3,2,1/E:(4,5)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:41OOO1NC3C3CC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s6;s2s5;s3s8;s10;s8;s9s12;s1s11;s4;s4;s11;s14;s2;s19;s7;s7;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/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-648.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=000037888.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000037888</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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 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 3 4 4 4 5 5 5 6 7 7 8 8 9 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">6 14 9 19 10 7 15 16 6 7 9 8 21 22 10 12 13 11 14 17 13 23 24 18 25 26 27 28 29 30 31 32 33 34 35 36 20 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.368 1.3879 1.3628 1.426 1.2247 1.4452 1.4686 1.4685 1.3956 1.4958 1.3949 1.3898 1.0983 1.0966 1.4691 1.3978 1.395 1.4917 1.3488 1.5006 1.3953 1.0864 1.0867 1.5017 1.0941 1.0967 1.0967 1.096 1.0957 1.0956 1.0949 1.0926 1.0956 1.0959 1.0944 1.0928 1.5139 1.0953 1.0972 1.0935 1.0952 1.095</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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">6 9 7 7 15 6 6 7 1 1 5 4 4 4 5 5 21 6 6 10 2 2 5 3 3 8 10 10 14 8 8 13 9 9 12 1 1 11 4 4 4 25 25 26 4 4 4 28 28 29 11 11 11 31 31 32 14 14 14 34 34 35 2 2 2 20 20 37 19 19 19 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">14 19 15 16 16 7 9 9 5 8 8 5 21 22 21 22 22 10 12 12 5 13 13 8 11 11 14 17 17 13 23 23 12 24 24 11 18 18 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 20 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">119.0886 117.0091 111.0788 111.088 109.7755 120.3771 119.8745 119.7485 117.2113 122.7583 120.0302 110.8165 110.2607 109.8806 107.1916 112.1988 106.3603 118.8036 120.3152 120.8812 120.8162 119.1359 120.0479 120.9749 122.1953 116.8297 118.2124 115.5683 126.21 119.602 121.3431 119.0548 120.1302 120.7886 119.0792 124.3034 111.4414 124.2465 113.28 111.9234 109.9596 108.4031 105.223 107.6982 112.1614 110.4068 110.5345 108.4388 108.4923 106.6188 110.1739 113.2163 110.488 108.1523 108.3397 106.2813 110.1152 110.0786 113.1938 108.0554 106.368 108.8456 109.0124 108.905 111.0746 109.8784 109.1418 108.8175 110.9737 110.5688 110.6252 108.8454 108.8515 106.8615</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">14 14 6 6 19 19 9 9 9 15 15 15 16 16 16 7 7 7 16 16 16 7 7 7 15 15 15 7 7 9 9 6 6 6 9 9 9 6 6 7 7 1 1 5 5 6 6 12 12 6 6 10 10 2 2 5 5 3 3 8 8 10 10 17 17 10 10 10 14 14 14 8 8 23 23 1 1 1 11 11 11 2 2 2 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">6 6 14 14 9 9 19 19 19 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 17 17 17 17 17 17 13 13 13 13 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">5 8 11 18 5 13 20 37 38 5 21 22 5 21 22 25 26 27 25 26 27 28 29 30 28 29 30 1 8 1 8 4 21 22 4 21 22 2 13 2 13 10 12 10 12 3 11 3 11 13 23 13 23 12 24 12 24 14 17 14 17 1 18 1 18 31 32 33 31 32 33 9 24 9 24 34 35 36 34 35 36 39 40 41 39 40 41 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">-179.736 0.3762 -0.0508 -179.0188 -119.9842 60.0153 149.3912 -90.7307 29.0949 -60.004 -178.5201 64.5586 177.4985 58.9824 -57.9389 65.2775 -57.6542 -177.3114 -171.4686 65.5998 -54.0574 62.2076 -58.8515 -176.5755 -61.041 177.8999 60.1759 0.0729 179.9639 -179.9226 -0.0316 135.0046 -104.6354 11.7692 -44.9999 75.3601 -168.2353 -179.9908 0.0098 0.0137 -179.9858 -0.1232 179.9039 179.9921 0.0192 179.4744 -0.4081 -0.5528 179.5648 0.0152 179.8607 -179.9573 -0.1117 -179.9748 0.5479 0.0246 -179.4526 -179.1823 1.8563 0.6986 -178.2628 -0.4894 178.3485 178.3494 -2.8127 -72.0138 166.7378 47.6647 109.1205 -12.1279 -131.201 -0.037 179.4491 -179.8861 -0.4 37.3309 -81.7014 156.2404 -141.6378 99.3299 -22.7283 179.2374 -59.8761 58.3053 59.9631 -179.1505 -60.9691 -59.2833 61.6032 179.7846</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">216</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 13203 NPrTT= 66913 LenC2= 11772 LenP2D= 37470.</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= 242 RedAO= T EigKep= 3.06D-04 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 29 out of a maximum of 216</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="117">0.00056 0.00087 0.00336 0.00540 0.00772 0.00791 0.00862 0.00944 0.01207 0.01474 0.01588 0.01818 0.01857 0.01914 0.02049 0.02083 0.02127 0.02142 0.02152 0.02177 0.02252 0.02282 0.02474 0.04291 0.05534 0.05652 0.05742 0.05789 0.05980 0.06749 0.06995 0.07006 0.07046 0.07128 0.07377 0.07454 0.07497 0.07621 0.09992 0.11166 0.13323 0.13901 0.14693 0.15385 0.15709 0.15862 0.15962 0.15997 0.16004 0.16005 0.16009 0.16017 0.16040 0.16046 0.16067 0.16104 0.16153 0.16184 0.16550 0.18028 0.18991 0.21883 0.22446 0.22536 0.23758 0.23902 0.24658 0.24874 0.24980 0.25196 0.25351 0.25531 0.27432 0.27592 0.30994 0.32138 0.32308 0.32802 0.33028 0.33489 0.33853 0.33961 0.34027 0.34070 0.34100 0.34123 0.34155 0.34169 0.34180 0.34216 0.34225 0.34238 0.34296 0.34355 0.34430 0.34487 0.34550 0.34693 0.34905 0.35182 0.35333 0.35610 0.36070 0.37390 0.39259 0.39769 0.41659 0.43407 0.44391 0.46261 0.46714 0.48142 0.49043 0.49308 0.53861 0.58426 0.89230</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.80457755D-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">0.00091025 0.00000043</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000027 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="206">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="206">2.66369 2.65886 2.63669 2.79477 2.41805 2.81520 2.78682 2.78678 2.67212 2.87042 2.68898 2.68539 2.08697 2.10960 2.79850 2.67649 2.69555 2.80118 2.60583 2.86428 2.64730 2.06872 2.06533 2.83919 2.08455 2.11806 2.08827 2.11893 2.08796 2.08827 2.08914 2.08948 2.08371 2.08953 2.08930 2.07772 2.88350 2.09476 2.09618 2.08851 2.08506 2.08443 2.09355 2.07022 1.97909 1.94938 1.96401 2.14217 2.03417 2.10680 2.03115 2.09502 2.15701 1.96287 1.86536 1.94764 1.88794 1.91030 1.88678 2.11237 2.05429 2.11653 2.01217 2.15172 2.11912 2.12944 2.13116 2.02259 2.09573 2.05267 2.13479 2.11190 2.04890 2.12238 2.08953 2.10634 2.08730 2.14711 1.91532 2.22076 1.91882 1.97830 1.90808 1.88194 1.88485 1.88939 1.98509 1.91298 1.91108 1.88597 1.88003 1.88599 1.95797 1.95713 1.88513 1.88366 1.88946 1.88830 1.92857 1.92844 1.93934 1.86941 1.89745 1.89886 1.86011 1.90527 1.91052 1.94367 1.94428 1.89931 1.92023 1.93298 1.92844 1.89315 1.89560 1.89253 -3.13797 0.00014 0.00226 -3.13865 3.09830 -0.06278 -3.11366 -1.01252 1.06475 -1.19745 3.01646 0.95715 2.84446 0.77518 -1.28413 1.00862 -1.09890 3.07491 -3.04083 1.13483 -0.97454 1.11090 -1.00220 -3.06820 -1.13837 3.03172 0.96572 0.01095 -3.12703 -3.12044 0.02477 1.75662 -2.47060 -0.41867 -1.39559 0.66038 2.71231 3.09405 -0.02846 -0.03756 3.12312 -0.00275 3.13936 3.13510 -0.00598 -3.13859 0.00295 0.00247 -3.13917 -0.01015 3.13728 3.13195 -0.00380 -3.10700 0.02962 0.01395 -3.13261 3.14089 -0.00143 -0.00066 3.14021 -0.00193 3.13885 3.14042 -0.00198 -2.09091 2.06912 -0.00993 1.04994 -1.07322 3.13092 0.00623 -3.13046 -3.14146 0.00505 1.05514 -1.01065 -3.12020 -2.08573 2.13166 0.02212 3.13128 -1.05909 1.03830 1.05501 -3.13536 -1.03797 -1.06895 1.02387 3.12126</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="206">-0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00012 0.00006 0.00009 0.00001 0.00001 0.00003 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00005 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 0.00003 -0.00004 -0.00013 -0.00009 -0.00004 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00008 -0.00005 -0.00004 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00004 0.00000 -0.00003 0.00001 0.00004 -0.00005 0.00002 0.00001 -0.00003 -0.00004 0.00005 -0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00003 0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00011 0.00006 0.00006 -0.00002 -0.00002 0.00003 0.00012 -0.00012 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00009 0.00006 -0.00030 -0.00030 -0.00009 -0.00011 0.00019 0.00021 0.00019 0.00022 0.00020 0.00022 0.00049 0.00047 0.00049 0.00015 0.00015 0.00015 -0.00014 -0.00014 -0.00014 -0.00004 -0.00004 -0.00004 0.00020 0.00020 0.00020 -0.00015 -0.00012 -0.00006 -0.00003 -0.00008 -0.00009 -0.00007 -0.00018 -0.00019 -0.00017 -0.00001 0.00001 0.00008 0.00010 0.00016 0.00007 0.00013 0.00004 -0.00013 -0.00016 -0.00003 -0.00006 -0.00002 0.00004 -0.00012 -0.00005 0.00002 0.00000 0.00000 -0.00002 -0.00009 -0.00003 -0.00006 -0.00001 0.00029 0.00030 0.00023 0.00024 0.00152 0.00158 0.00147 0.00157 0.00163 0.00152 0.00001 0.00003 -0.00006 -0.00004 0.00067 0.00063 0.00073 0.00066 0.00063 0.00073 0.00019 0.00018 0.00018 0.00018 0.00016 0.00016 0.00018 0.00016 0.00016</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="206">2.66366 2.65886 2.63665 2.79479 2.41804 2.81538 2.78692 2.78689 2.67214 2.87040 2.68901 2.68544 2.08698 2.10962 2.79850 2.67648 2.69557 2.80116 2.60582 2.86426 2.64730 2.06872 2.06533 2.83922 2.08454 2.11806 2.08827 2.11893 2.08795 2.08826 2.08913 2.08951 2.08372 2.08952 2.08930 2.07775 2.88349 2.09477 2.09619 2.08852 2.08507 2.08443 2.09355 2.07028 1.97906 1.94913 1.96384 2.14211 2.03416 2.10686 2.03113 2.09502 2.15702 1.96304 1.86526 1.94759 1.88790 1.91026 1.88684 2.11237 2.05427 2.11654 2.01216 2.15176 2.11910 2.12949 2.13114 2.02255 2.09578 2.05267 2.13474 2.11191 2.04894 2.12233 2.08956 2.10635 2.08727 2.14709 1.91540 2.22069 1.91878 1.97829 1.90804 1.88198 1.88489 1.88942 1.98503 1.91295 1.91104 1.88601 1.88009 1.88603 1.95792 1.95714 1.88520 1.88364 1.88951 1.88824 1.92879 1.92827 1.93927 1.86948 1.89743 1.89885 1.86011 1.90529 1.91051 1.94366 1.94430 1.89929 1.92022 1.93298 1.92845 1.89315 1.89561 1.89253 -3.13776 0.00034 0.00169 -3.13911 3.09819 -0.06288 -3.11346 -1.01231 1.06494 -1.19671 3.01721 0.95792 2.84566 0.77640 -1.28289 1.00899 -1.09854 3.07527 -3.04099 1.13467 -0.97470 1.11078 -1.00230 -3.06830 -1.13810 3.03201 0.96600 0.01067 -3.12730 -3.12054 0.02468 1.75654 -2.47073 -0.41877 -1.39587 0.66006 2.71201 3.09409 -0.02842 -0.03734 3.12333 -0.00256 3.13945 3.13528 -0.00589 -3.13884 0.00272 0.00232 -3.13930 -0.01018 3.13732 3.13183 -0.00386 -3.10699 0.02961 0.01396 -3.13262 3.14079 -0.00161 -0.00077 3.14001 -0.00141 3.13925 3.14103 -0.00150 -2.09095 2.06913 -0.00989 1.04982 -1.07329 3.13088 0.00620 -3.13045 -3.14154 0.00499 1.05597 -1.00992 -3.11929 -2.08479 2.13251 0.02314 3.13141 -1.05897 1.03842 1.05512 -3.13526 -1.03787 -1.06882 1.02399 3.12138</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">0.000028 0.000006 0.004409 0.000910</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">-5.177318e-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 3 4 4 4 5 5 5 6 7 7 8 8 9 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">6 14 9 19 10 7 15 16 6 7 9 8 21 22 10 12 13 11 14 17 13 23 24 18 25 26 27 28 29 30 31 32 33 34 35 36 20 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4096 1.407 1.3953 1.4789 1.2796 1.4897 1.4747 1.4747 1.414 1.519 1.4229 1.421 1.1044 1.1164 1.4809 1.4163 1.4264 1.4823 1.3789 1.5157 1.4009 1.0947 1.0929 1.5024 1.1031 1.1208 1.1051 1.1213 1.1049 1.1051 1.1055 1.1057 1.1027 1.1057 1.1056 1.0995 1.5259 1.1085 1.1093 1.1052 1.1034 1.103</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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">6 9 7 7 15 6 6 7 1 1 5 4 4 4 5 5 21 6 6 10 2 2 5 3 3 8 10 10 14 8 8 13 9 9 12 1 1 11 4 4 4 25 25 26 4 4 4 28 28 29 11 11 11 31 31 32 14 14 14 34 34 35 2 2 2 20 20 37 19 19 19 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">14 19 15 16 16 7 9 9 5 8 8 5 21 22 21 22 22 10 12 12 5 13 13 8 11 11 14 17 17 13 23 23 12 24 24 11 18 18 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 20 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">119.9514 118.6151 113.3934 111.6915 112.5292 122.7372 116.5492 120.711 116.3764 120.0359 123.5874 112.4641 106.8773 111.5915 108.1708 109.4522 108.1047 121.0297 117.7022 121.268 115.2889 123.2847 121.4168 122.0078 122.1063 115.8859 120.0767 117.6091 122.3143 121.0027 117.3932 121.6033 119.7214 120.6843 119.5936 123.0201 109.7396 127.2402 109.94 113.3483 109.3252 107.8273 107.994 108.254 113.7372 109.6056 109.497 108.0584 107.7176 108.0594 112.1835 112.1352 108.0098 107.9259 108.258 108.1917 110.4992 110.4916 111.1158 107.1095 108.7158 108.7969 106.5765 109.1641 109.4645 111.3639 111.3992 108.8222 110.0213 110.7515 110.4913 108.4695 108.61 108.4341</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">14 14 6 6 19 19 9 9 9 15 15 15 16 16 16 7 7 7 16 16 16 7 7 7 15 15 15 7 7 9 9 6 6 6 9 9 9 6 6 7 7 1 1 5 5 6 6 12 12 6 6 10 10 2 2 5 5 3 3 8 8 10 10 17 17 10 10 10 14 14 14 8 8 23 23 1 1 1 11 11 11 2 2 2 37 37 37 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">6 6 14 14 9 9 19 19 19 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 17 17 17 17 17 17 13 13 13 13 18 18 18 18 18 18 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">5 8 11 18 5 13 20 37 38 5 21 22 5 21 22 25 26 27 25 26 27 28 29 30 28 29 30 1 8 1 8 4 21 22 4 21 22 2 13 2 13 10 12 10 12 3 11 3 11 13 23 13 23 12 24 12 24 14 17 14 17 1 18 1 18 31 32 33 31 32 33 9 24 9 24 34 35 36 34 35 36 39 40 41 39 40 41 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-179.7925 0.0081 0.1296 -179.8312 177.5193 -3.597 -178.3998 -58.013 61.0054 -68.6086 172.8305 54.8406 162.9757 44.4148 -73.5752 57.7899 -62.9621 176.1795 -174.2268 65.0212 -55.8372 63.65 -57.4216 -175.7948 -65.2237 173.7047 55.3315 0.6273 -179.1655 -178.7879 1.4193 100.6467 -141.5548 -23.9879 -79.9617 37.8368 155.4037 177.2758 -1.6307 -2.1521 178.9413 -0.1573 179.8719 179.6283 -0.3425 -179.828 0.1691 0.1416 -179.8612 -0.5817 179.7531 179.4476 -0.2176 -178.0182 1.6972 0.7991 -179.4854 179.9595 -0.082 -0.0376 179.9209 -0.1106 179.843 179.933 -0.1134 -119.8002 118.5516 -0.5688 60.1573 -61.4909 179.3886 0.3567 -179.3619 -179.9923 0.2891 60.455 -57.906 -178.7741 -119.5036 122.1353 1.2672 179.409 -60.6814 59.4902 60.4476 -179.6427 -59.4712 -61.2462 58.6635</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.2861"
                                 y3="-1.2700"
                                 z3="0.4098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.8954"
                                 y3="0.9287"
                                 z3="-0.1482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.3260"
                                 y3="2.1480"
                                 z3="-0.4188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.5673"
                                 y3="-1.6986"
                                 z3="-0.4818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.7862"
                                 y3="-0.1775"
                                 z3="0.1318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.6081"
                                 y3="-0.1174"
                                 z3="0.1213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.4856"
                                 y3="-1.4616"
                                 z3="0.4469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.2505"
                                 y3="1.0797"
                                 z3="-0.1717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.5331"
                                 y3="0.9657"
                                 z3="-0.1529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.7192"
                                 y3="1.1124"
                                 z3="-0.1754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.4219"
                                 y3="-0.1670"
                                 z3="0.1321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.5066"
                                 y3="2.2281"
                                 z3="-0.4574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.8873"
                                 y3="2.1666"
                                 z3="-0.4473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.6739"
                                 y3="-1.2557"
                                 z3="0.4049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.0706"
                                 y3="-1.7804"
                                 z3="-1.8614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.2955"
                                 y3="-2.9278"
                                 z3="-0.1422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.9206"
                                 y3="-0.1113"
                                 z3="0.0808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.2380"
                                 y3="-2.5997"
                                 z3="0.7662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.5635"
                                 y3="1.7911"
                                 z3="0.7702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.8665"
                                 y3="1.1468"
                                 z3="1.1931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.8748"
                                 y3="-1.3766"
                                 z3="1.4704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.8001"
                                 y3="-2.3175"
                                 z3="0.4472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.9914"
                                 y3="3.1719"
                                 z3="-0.6908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.4572"
                                 y3="3.0623"
                                 z3="-0.6795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.6481"
                                 y3="-0.8391"
                                 z3="-2.2254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.3156"
                                 y3="-2.5671"
                                 z3="-1.9788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.8980"
                                 y3="-2.0078"
                                 z3="-2.5443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.6572"
                                 y3="-3.8167"
                                 z3="-0.2031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.7028"
                                 y3="-2.8625"
                                 z3="0.8729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.1496"
                                 y3="-3.0666"
                                 z3="-0.8142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.3071"
                                 y3="0.4506"
                                 z3="0.9373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.3886"
                                 y3="-1.0986"
                                 z3="0.0822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.2547"
                                 y3="0.3857"
                                 z3="-0.8367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.6217"
                                 y3="-3.0715"
                                 z3="1.5399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.2409"
                                 y3="-3.2541"
                                 z3="-0.1110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.2520"
                                 y3="-2.5464"
                                 z3="1.1702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.7642"
                                 y3="2.7481"
                                 z3="0.2766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.9473"
                                 y3="1.9739"
                                 z3="1.6594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.4129"
                                 y3="1.7891"
                                 z3="1.8893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.6797"
                                 y3="0.1812"
                                 z3="1.6749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.5000"
                                 y3="0.9498"
                                 z3="0.3219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 21 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21NO3/c1-6-19-14-8-7-12-15(18)10(2)11(3)20-16(12)13(14)9-17(4)5/h7-8H,6,9H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,18,15,16,19,12,13,7,11,14,8,5,9,10,6,4,3,2,1/E:(4,5)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:41OOO1NC3C3CC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s6;s2s5;s3s8;s10;s8;s9s12;s1s11;s4;s4;s11;s14;s2;s19;s7;s7;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5782010 0.2207218 0.1738208</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="242">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  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|41  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="242">1.13223 0.85940 0.94401 0.88890 1.05053 1.17085 1.25427 0.19252 0.31657 0.43830 1.13219 0.85947 0.93523 0.89827 1.01832 1.26838 1.19632 0.18111 0.36777 0.37355 1.13242 0.85926 0.96867 0.84255 1.27960 1.13141 0.99884 0.38517 0.26394 0.35229 1.15937 0.83088 0.83754 0.71761 1.03785 1.09417 0.89384 0.17998 0.25388 0.02032 1.17423 0.81375 0.74756 0.38917 0.91685 0.91741 0.81256 -0.07569 -0.06664 0.22840 1.17427 0.81360 0.76740 0.31228 0.93196 0.82536 0.83865 0.00634 0.10010 0.18981 1.17421 0.81408 0.72938 0.65455 0.87664 0.91360 0.89745 0.14383 0.16461 0.14683 1.17420 0.81374 0.74971 0.41692 0.92879 0.91591 0.82730 -0.10240 -0.15100 0.22512 1.17434 0.81376 0.76984 0.31380 0.79163 0.96291 0.82278 -0.02143 -0.07489 0.16767 1.17444 0.81369 0.78110 0.32164 0.92471 0.88534 0.73143 0.06269 0.10889 0.17275 1.17429 0.81389 0.74491 0.41207 0.90943 0.90193 0.81113 -0.05601 -0.02981 0.22576 1.17434 0.81395 0.75068 0.58053 0.93215 0.94260 0.75538 0.08707 0.16318 0.21356 1.17429 0.81396 0.74674 0.55215 0.93676 0.92737 0.79001 0.07743 0.12394 0.24134 1.17442 0.81380 0.76882 0.33128 0.74539 0.96282 0.82279 -0.01886 -0.01044 0.18229 1.17424 0.81429 0.73367 0.68727 0.93144 0.95058 0.81833 0.21060 0.22663 0.10128 1.17426 0.81428 0.73637 0.67385 0.91176 0.84109 0.94361 0.18387 0.13052 0.22622 1.17414 0.81429 0.72433 0.71546 0.86442 0.94470 0.94339 0.16232 0.20854 0.24835 1.17413 0.81428 0.72473 0.71571 0.94221 0.88387 0.93434 0.21983 0.17552 0.22020 1.17435 0.81422 0.74940 0.57967 0.89139 0.86672 0.85648 0.07107 0.11991 0.12457 1.17420 0.81430 0.72868 0.67279 0.88381 0.91991 0.92936 0.14304 0.18625 0.22098 0.51737 0.25279 0.51889 0.24844 0.51327 0.20555 0.51742 0.23767 0.51698 0.23262 0.51789 0.29463 0.51690 0.25748 0.51871 0.29465 0.51774 0.25918 0.51688 0.25086 0.51046 0.23936 0.51626 0.27006 0.50855 0.22760 0.50899 0.24369 0.51015 0.23864 0.51198 0.24296 0.52338 0.27263 0.52021 0.27801 0.51255 0.28207 0.51254 0.26262 0.51197 0.25626</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5867 -2.9646 1.7091</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7719</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.4740 -114.5500 -117.3676</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">17.1733 0.3889 1.2441</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.3232 1.2472 -1.5704 17.1733 0.3889 1.2441</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-21.3505 16.1780 -2.0604 28.1286 -38.8552 25.9188 -2.1183 4.5468 0.6270 4.2838</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5694.0030 -2102.3193 -498.9573 219.5955 -18.5482 98.5876 -24.6523 -11.6092 -7.1353 -1328.0436 -1030.1502 -435.7486 32.7079 -22.9604 -8.4304</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.25695"
                                 y3="-1.305035"
                                 z3="0.312299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.958601"
                                 y3="0.909815"
                                 z3="0.719588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.315393"
                                 y3="2.265337"
                                 z3="-0.32318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.233644"
                                 y3="-2.010089"
                                 z3="-0.560386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.862363"
                                 y3="-0.191495"
                                 z3="0.473137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.535699"
                                 y3="-0.094285"
                                 z3="0.284871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.572991"
                                 y3="-1.517815"
                                 z3="0.680796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.216708"
                                 y3="1.13467"
                                 z3="0.072108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.590686"
                                 y3="1.030929"
                                 z3="0.472734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.683744"
                                 y3="1.169967"
                                 z3="-0.126955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.374263"
                                 y3="-0.141019"
                                 z3="-0.084889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.443967"
                                 y3="2.321536"
                                 z3="0.056661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.941984"
                                 y3="2.282861"
                                 z3="0.256988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.651894"
                                 y3="-1.296037"
                                 z3="0.128674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.28019"
                                 y3="-2.418804"
                                 z3="-1.60857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.233856"
                                 y3="-3.05365"
                                 z3="-0.26832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.877036"
                                 y3="-0.150054"
                                 z3="-0.282298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.182779"
                                 y3="-2.699495"
                                 z3="0.204664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.795913"
                                 y3="2.128276"
                                 z3="0.680967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.230154"
                                 y3="1.679441"
                                 z3="0.94519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.370024"
                                 y3="-1.367835"
                                 z3="1.430389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.851402"
                                 y3="-2.266635"
                                 z3="1.086776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.97315"
                                 y3="3.264936"
                                 z3="-0.111764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.514406"
                                 y3="3.213871"
                                 z3="0.250841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.619091"
                                 y3="-1.574079"
                                 z3="-1.865881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.632179"
                                 y3="-3.282304"
                                 z3="-1.307389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.837814"
                                 y3="-2.705378"
                                 z3="-2.518569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.797081"
                                 y3="-3.985585"
                                 z3="0.176676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.987312"
                                 y3="-2.658159"
                                 z3="0.436443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.7534"
                                 y3="-3.337995"
                                 z3="-1.201265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.410183"
                                 y3="-0.569694"
                                 z3="0.590537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.176496"
                                 y3="-0.72975"
                                 z3="-1.174968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.208877"
                                 y3="0.892234"
                                 z3="-0.421436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.962803"
                                 y3="-3.143718"
                                 z3="1.193057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.696378"
                                 y3="-3.338946"
                                 z3="-0.554869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.269987"
                                 y3="-2.721056"
                                 z3="0.042263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.69898"
                                 y3="2.604998"
                                 z3="-0.31508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.446072"
                                 y3="2.841855"
                                 z3="1.454826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.910167"
                                 y3="2.550253"
                                 z3="0.918384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.313828"
                                 y3="1.200971"
                                 z3="1.935888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.555369"
                                 y3="0.955163"
                                 z3="0.179462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 21 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21NO3/c1-6-19-14-8-7-12-15(18)10(2)11(3)20-16(12)13(14)9-17(4)5/h7-8H,6,9H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,18,15,16,19,12,13,7,11,14,8,5,9,10,6,4,3,2,1/E:(4,5)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:41OOO1NC3C3CC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s6;s2s5;s3s8;s10;s8;s9s12;s1s11;s4;s4;s11;s14;s2;s19;s7;s7;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 4.779363 0.000000 4.169960 6.502907 0.000000 3.666460 3.269515 7.009090 0.000000 2.399443 2.380721 4.911597 2.501173 0.000000 1.409564 3.661601 3.696517 3.471891 1.414027 0.000000 2.861753 2.795498 6.262308 1.489742 1.518961 2.574834 0.000000 2.451830 4.231192 2.416431 4.711102 2.498414 1.421046 3.897255 0.000000 3.686665 1.395277 5.121215 3.275443 1.422946 2.413071 2.557284 2.837732 0.000000 2.890384 5.711424 1.279577 5.872081 3.845591 2.526269 5.098670 1.480901 4.318531 0.000000 2.448613 6.469667 2.418842 5.930274 4.273516 2.862927 5.192029 2.511389 5.131776 1.482319 0.000000 3.725359 3.742980 2.896985 5.129651 2.862739 2.428309 4.381584 1.416339 2.445116 2.525158 3.830254 0.000000 4.208487 2.483142 4.296762 4.556962 2.485054 2.799133 3.875941 2.452035 1.426426 3.812067 4.962062 1.400889 0.000000 1.407007 6.057442 3.650724 4.985294 3.699820 2.438624 4.266577 2.823348 4.851044 2.479423 1.378946 4.238745 5.073552 0.000000 3.371543 4.395120 6.686761 1.474724 3.077172 3.505133 2.477642 4.656860 4.040902 5.548624 5.401282 5.311923 5.069550 4.442962 0.000000 4.854082 4.093993 8.437256 1.474702 3.790207 4.824252 2.453178 6.120901 4.464634 7.271652 7.223870 6.521090 5.831550 6.155393 2.452776 0.000000 3.846108 7.970213 2.876545 7.355192 5.789050 4.378584 6.663420 3.895398 6.617871 2.564589 1.515711 5.086821 6.330158 2.536421 6.694599 8.614966 0.000000 2.380110 7.142045 4.994573 5.513459 4.767108 3.714914 4.923456 4.310896 6.064148 3.915577 2.581919 5.721341 6.468406 1.502434 4.825422 6.443783 3.099563 0.000000 6.120046 1.478929 7.183158 4.594312 3.745696 4.884622 4.270288 5.146292 2.471954 6.599776 7.559607 4.289952 2.889388 7.321554 5.678624 5.298057 9.018797 8.499199 0.000000 7.168694 2.408978 8.659007 4.985826 4.775022 6.068541 4.864894 6.528482 3.726864 8.002428 8.855006 5.779050 4.384762 8.464446 6.238551 5.278254 10.344519 9.513196 1.525881 0.000000 3.795921 2.457508 6.971292 2.096253 2.138493 3.373036 1.104376 4.579531 2.697877 5.865692 6.066134 4.839125 4.091912 5.188380 3.395224 2.544365 7.545606 5.840321 3.849361 4.207333 0.000000 2.443284 3.829484 6.315767 2.165537 2.163996 2.699297 1.116351 4.107980 3.434751 5.077464 4.873119 4.877543 4.625436 3.759402 2.733478 2.851625 6.258537 4.152121 5.305663 5.896188 1.797811 0.000000 4.598370 4.657940 2.555386 6.189562 3.957036 3.410726 5.475920 2.152014 3.450460 2.704674 4.167325 1.094717 2.183618 4.866053 6.294670 7.592624 5.189563 6.368440 4.966324 6.489370 5.917568 5.946744 0.000000 5.301386 2.759366 4.955418 5.335274 3.474348 3.892041 4.751542 3.437150 2.195516 4.684521 5.938609 2.160831 1.092925 6.141030 5.936269 6.519805 7.242289 7.552058 2.562967 4.079630 4.807853 5.583396 2.514363 0.000000 2.887280 4.281084 5.709746 2.121604 2.727952 2.854656 2.720047 3.803061 3.633067 4.632750 4.601355 4.472367 4.414387 3.841211 1.103096 3.402694 5.894319 4.473023 5.503277 6.304713 3.738141 3.041674 5.387785 5.310985 0.000000 3.178332 5.205260 6.879557 2.177438 3.574403 3.750026 2.819828 4.983076 4.763565 5.675517 5.235815 5.867004 5.789155 4.097886 1.120831 2.810813 6.419755 4.144861 6.575496 7.129825 3.765731 2.609917 6.846382 6.738449 1.797253 0.000000 4.421803 4.981108 7.488877 2.115323 4.027583 4.506734 3.422919 5.548664 4.792594 6.417368 6.297975 6.091650 5.778300 5.399224 1.105065 2.670926 7.524613 5.711602 6.118447 6.536990 4.203159 3.763511 7.024164 6.543068 1.786372 1.803707 0.000000 4.861987 4.928060 8.757066 2.182500 4.269209 5.124582 2.800432 6.506800 5.168022 7.530694 7.275616 7.092148 6.537679 6.076784 2.818309 1.121292 8.591509 6.116661 6.215406 6.213129 2.933733 2.751134 8.177279 7.313202 3.838104 2.717325 3.134242 0.000000 5.417439 3.724091 8.840098 2.118729 3.981342 5.201351 2.681238 6.449815 4.399376 7.712001 7.797472 6.676663 5.806884 6.784479 3.401158 1.104898 9.240338 7.173955 4.796497 4.540733 2.295318 3.226477 7.745306 6.374202 4.221473 3.832418 3.654404 1.801718 0.000000 5.614927 4.729193 9.062901 2.117479 4.589355 5.579124 3.407256 6.806480 5.154329 7.931752 7.891168 7.157552 6.451711 6.853183 2.669752 1.105063 9.246183 7.105976 5.781412 5.653560 3.566632 3.847666 8.193045 7.074508 3.657459 3.123521 2.409349 1.797954 1.788569 0.000000 4.226995 8.499538 3.641487 7.863044 6.285034 4.907142 7.047822 4.556190 7.182481 3.312807 2.187449 5.771268 6.971252 2.889472 7.281234 9.034771 1.105525 3.105845 9.593718 10.881230 7.866003 6.506405 5.906343 7.898145 6.587483 6.889885 8.170750 8.899369 9.627998 9.738855 0.000000 4.231519 8.512186 3.627643 7.545009 6.282817 4.906317 7.044181 4.550954 7.183986 3.304704 2.186989 5.764034 6.968653 2.897202 6.688027 8.772487 1.105706 3.123809 9.597756 10.890254 8.009058 6.619143 5.895426 7.896407 5.897379 6.346161 7.410055 8.718104 9.502146 9.303046 1.788082 0.000000 4.580839 8.246814 2.341015 7.989613 6.231749 4.828114 7.281277 4.029861 6.859507 2.557372 2.132296 4.997584 6.342492 3.410178 7.381074 9.320579 1.102652 4.171042 9.155836 10.557497 8.122618 6.998581 4.864875 7.144543 6.491097 7.233921 8.185147 9.393946 9.895006 9.941095 1.789371 1.788768 0.000000 2.658275 7.191545 5.628603 5.600245 4.885264 4.001835 4.845554 4.754995 6.219390 4.519755 3.289171 6.124127 6.750655 2.154879 5.135913 6.367285 3.847465 1.105733 8.586990 9.510460 5.625757 3.915192 6.836090 7.832759 4.964961 4.381248 6.083933 5.909149 7.008019 7.132875 3.602540 4.041685 4.892887 0.000000 2.638319 7.187140 5.643123 5.105978 4.860852 3.987671 4.803217 4.753500 6.207309 4.529191 3.302597 6.122775 6.745480 2.154690 4.215452 5.944003 3.872803 1.105611 8.577158 9.500752 5.787483 4.053590 6.839380 7.830663 3.978171 3.413031 4.981608 5.579551 6.791014 6.482087 4.042951 3.652864 4.922737 1.778860 0.000000 3.340124 8.117541 5.090080 6.570075 5.738062 4.572056 5.999659 4.918336 6.972101 4.205338 2.734060 6.329800 7.228412 2.157863 5.798368 7.517629 2.661560 1.099482 9.433065 10.508679 6.917215 5.246535 6.835567 8.290119 5.372119 5.115446 6.622941 7.180568 8.266942 8.142586 2.495799 2.503739 3.761967 1.792122 1.792931 0.000000 6.343753 2.119515 7.022596 4.848341 4.060548 5.057526 4.744385 5.145460 2.746497 6.544759 7.591071 4.169239 2.834089 7.466497 5.723831 5.677924 9.007743 8.704389 1.108499 2.188477 4.538302 5.814353 4.722886 2.337383 5.418060 6.711949 6.043128 6.670159 5.324353 6.008947 9.688945 9.520190 9.071648 8.927573 8.734332 9.591610 0.000000 6.373419 2.123907 7.015061 5.391884 4.103714 5.083720 4.807731 5.154406 2.772438 6.547663 7.601659 4.166294 2.831562 7.487724 6.461421 6.145832 9.013503 8.729898 1.109253 2.189494 4.345108 5.741467 4.707730 2.306363 6.206398 7.283759 7.010432 6.976302 5.619626 6.733485 9.529896 9.696435 9.068050 8.773214 8.942643 9.616594 1.803505 0.000000 8.160768 3.382647 9.313088 6.041547 5.761575 6.996006 5.951195 7.315217 4.600529 8.766597 9.718546 6.416377 5.019141 9.419473 7.246634 6.322550 11.184679 10.523826 2.168986 1.105192 5.305296 6.987264 6.996572 4.495411 7.263451 8.174958 7.484541 7.277266 5.572898 6.619367 11.746994 11.749665 11.321541 10.546390 10.532129 11.497383 2.532544 2.538615 0.000000 7.217425 2.666694 8.983302 5.101943 4.888163 6.214540 4.791755 6.791610 4.003939 8.259386 9.020388 6.159494 4.806476 8.541300 6.475815 5.223660 10.516622 9.508055 2.176876 1.103367 3.939577 5.714764 6.926682 4.618091 6.647925 7.248203 6.869092 6.027371 4.347512 5.734011 10.952152 11.110896 10.787939 9.377139 9.538245 10.526995 3.105782 2.532279 1.792065 0.000000 7.178707 2.652734 8.981070 4.513751 4.839977 6.181712 4.714477 6.775306 3.976237 8.247607 9.000546 6.154193 4.801261 8.510561 5.732178 4.654086 10.500943 9.471663 2.173335 1.103033 4.136128 5.773258 6.931192 4.629929 5.911627 6.663682 5.873598 5.658547 3.947270 4.856409 11.078696 10.947435 10.781189 9.507232 9.331127 10.491475 2.532332 3.104077 1.793376 1.789915 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5137454 0.2236762 0.1639149</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= 235 235 235 235 235 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 13203 NPrTT= 66913 LenC2= 11698 LenP2D= 36974.</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= 242 RedAO= T EigKep= 3.40D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41.</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">-901.072353897913</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.182021791001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109667893088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.161699221295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.020322569706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.016486898798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.145212322497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.016360188314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000126710484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.048982389875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.967377798438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.060614304555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.011631914679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.384478474422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.323864169868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.477344008910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092865534488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.494083022303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016739013393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.496395008834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002311986530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.496592480252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000197471418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.496610559013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018078761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.496613370879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002811866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.496613726010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000355131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.496613744314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.496613745342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.496613745530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.496613745499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.496613745520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-901.496613746</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.985318584642e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.323594607053e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.913073455099e+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=439654950.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197712 IEndB=      197712 NGot=  4160749568 MDV=  3728268951</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3728268951 LenY=  3728209946</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=  29403 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">6.24236884e-01 -1.16636537e+00 6.72424658e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006003189 -0.017381473 0.004961212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012952280 -0.021268734 -0.010176483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041479505 0.060679204 -0.014544313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016764074 -0.012521609 -0.014594727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006406787 -0.020909630 0.002945515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022082816 0.013990428 -0.005368884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001413313 0.003365575 0.009411074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022846045 0.001307754 0.000333259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011537600 0.007814895 0.000662461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021481750 -0.046960952 0.011214827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001751193 0.029397069 -0.011147937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012941179 0.008718752 -0.001900887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013536547 0.018478027 -0.004215044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013845984 -0.026525143 0.011296170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010180109 0.003806685 -0.005481168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006689024 0.009648048 0.001810972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000271866 -0.007528023 0.000051733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007115495 -0.001849706 0.003100032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013285655 0.016573717 0.012532128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003903731 -0.006452169 -0.002917098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006801961 -0.002278108 0.006285345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013557549 -0.006737699 0.001945012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008024583 0.001155313 -0.000365167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005061114 0.003279487 -0.000907431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003584640 0.006063500 0.003010619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011600266 -0.010607077 -0.003319348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005401268 -0.002572881 -0.001531645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007611225 -0.014706202 -0.000052213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000698653 0.000892431 0.006868075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003119474 -0.000314945 -0.005019565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003723554 0.005664443 0.003140542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001610301 -0.006697357 0.001782134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000136678 0.006727268 -0.002424153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005336409 -0.003242641 0.002037091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000679843 -0.006469629 -0.004866116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004723437 0.003355382 -0.001183402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001847116 0.010783121 -0.001241755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006609022 0.002747531 0.004763806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003522257 0.005147693 0.004346281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001456670 -0.004610900 0.003364275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003809487 0.000038553 -0.004605228</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060679204</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012034939</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">-901.535799937948</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.535818952693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019014745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.535818877532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000075162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.535818970425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.535818979069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.535818980031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.535818980213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.535818980214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-901.535818980</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">8.971090544373e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.256886358229e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.880571285417e+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=439654950.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197712 IEndB=      197712 NGot=  4160749568 MDV=  3728268951</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3728268951 LenY=  3728209946</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=  29403 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="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="242">-18.828738 -18.797142 -18.725398 -13.982867 -9.984980 -9.980147 -9.975871 -9.970640 -9.963007 -9.919664 -9.918778 -9.917276 -9.915325 -9.913582 -9.912837 -9.909495 -9.905121 -9.901043 -9.898267 -9.886527 -1.013035 -0.975145 -0.918388 -0.829890 -0.790505 -0.750739 -0.721676 -0.704078 -0.689782 -0.663475 -0.632379 -0.628097 -0.621214 -0.588514 -0.570168 -0.554797 -0.539303 -0.508044 -0.503462 -0.467190 -0.458448 -0.450104 -0.437023 -0.424745 -0.410613 -0.408555 -0.400875 -0.396518 -0.381017 -0.372289 -0.371862 -0.366143 -0.365777 -0.356922 -0.351093 -0.349369 -0.348855 -0.345049 -0.338791 -0.331001 -0.328182 -0.325373 -0.320237 -0.316736 -0.312254 -0.307986 -0.295756 -0.280940 -0.273928 -0.234836 -0.202000 -0.200067 -0.187341 -0.151931 -0.080381 -0.041580 -0.032808 0.037417 0.040618 0.065242 0.078890 0.084041 0.088426 0.091645 0.107302 0.109035 0.114884 0.119465 0.124169 0.129290 0.134757 0.136496 0.144664 0.150498 0.154032 0.158422 0.160035 0.162961 0.166303 0.174000 0.176672 0.178856 0.180063 0.181488 0.192748 0.193800 0.196259 0.201511 0.204952 0.212506 0.221741 0.223688 0.237276 0.239074 0.245015 0.252408 0.258232 0.262837 0.266907 0.273009 0.276577 0.280480 0.284278 0.287074 0.293057 0.300041 0.305572 0.308663 0.313734 0.321512 0.335954 0.339950 0.346998 0.349161 0.356747 0.358549 0.368641 0.376862 0.382408 0.385080 0.387043 0.391427 0.405761 0.407237 0.427712 0.430116 0.431547 0.443261 0.447366 0.462984 0.467433 0.486434 0.494551 0.502266 0.507803 0.512127 0.527331 0.544594 0.559524 0.572031 0.585255 0.599914 0.621930 0.629472 0.661158 0.677028 0.687971 0.724722 0.747782 0.755968 0.778507 0.799146 0.810782 0.838954 0.843201 0.854249 0.859903 0.860803 0.874580 0.884890 0.897359 0.902955 0.926869 0.938077 0.946319 0.968414 0.985955 0.997137 1.010668 1.029814 1.039817 1.055878 1.063624 1.065976 1.071178 1.078362 1.083912 1.084845 1.102822 1.114501 1.121874 1.131276 1.137221 1.148087 1.158213 1.173017 1.189948 1.192146 1.216294 1.237484 1.253499 1.278821 1.304904 1.323447 1.337081 1.376133 1.407062 1.445970 1.602268 1.694716 1.756740 1.823459 22.303206 22.472579 22.494802 22.544219 22.555249 22.577875 22.603169 22.613062 22.622991 22.630980 22.641991 22.659386 22.698226 22.742472 22.753582 22.808231 31.533487 41.528720 41.569308 41.582083</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="242">29.114765 29.115727 29.117693 22.050079 15.956070 15.953628 15.955399 15.955001 15.959443 15.952757 15.957254 15.953811 15.951281 15.953832 15.953835 15.954826 15.957837 15.957668 15.956284 15.955806 2.547189 2.525080 2.581976 1.739499 1.615284 1.695409 1.613346 1.645892 1.573910 1.581042 1.502698 1.465835 1.558136 1.534016 1.711071 1.618741 1.633396 1.598285 1.605925 1.420829 1.464284 1.435917 1.055098 1.170732 1.168840 1.328209 1.280130 1.309451 1.322724 1.388936 1.130661 1.304160 1.082238 1.355532 1.320016 1.328406 1.255932 2.010310 1.270200 1.374316 1.475215 1.411356 1.262727 1.363362 1.315295 1.326255 2.056828 2.028362 1.598042 1.307990 1.860745 1.703697 2.360023 1.677980 1.869766 1.666527 1.679185 2.098490 1.962133 2.104707 1.119683 1.259217 1.171171 1.320086 1.187396 1.484586 1.097485 1.461340 1.603603 1.151854 1.172600 1.151215 1.223220 1.131495 1.594678 1.279086 1.303205 1.337896 1.342476 1.235643 1.411899 1.177694 1.279211 1.540832 1.410561 1.424750 1.198141 1.256447 1.393066 1.428627 1.543752 1.629078 1.273646 1.237894 1.298844 1.984750 1.167643 1.534849 1.598603 1.352651 1.457622 1.488848 1.647226 2.013976 1.479822 1.642539 1.640854 1.610219 1.477683 1.471942 1.367923 1.720550 1.954948 2.023620 1.567769 1.764605 2.032633 2.240421 2.031442 2.205700 2.487412 1.706490 1.876813 2.447104 2.071297 2.352152 1.928615 2.281715 1.567709 1.942233 2.773185 2.117262 1.764104 1.723457 1.964604 2.031802 2.387940 1.898766 3.002706 2.394952 2.329240 1.767866 3.329167 2.272941 2.608831 2.364857 2.296607 2.142814 2.415531 2.449088 2.437974 2.421378 2.568727 2.730907 2.550310 2.939264 2.653893 2.781433 2.855054 2.873384 2.764526 2.819343 2.906483 2.890788 2.896383 2.842865 2.889043 2.738099 2.730055 2.577884 2.839855 2.834346 2.740300 2.545862 2.635793 2.643147 2.781230 2.712845 2.691762 2.621189 2.640781 2.828531 2.670061 2.821632 2.819589 2.770981 2.947832 2.803341 2.823727 2.864252 2.695657 2.632402 2.921001 2.994760 2.664057 3.469607 3.264951 3.049392 3.818358 5.215060 5.381038 5.460322 57.408289 57.409934 57.404582 57.387722 57.414007 57.406183 57.399581 57.403765 57.383533 57.391471 57.395766 57.397091 57.401155 57.388592 57.401455 57.388251 80.072393 105.843931 105.841435 105.843066</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.971090544373D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9809.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat May  6 15:27:57 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.247568 -0.230609 -0.214153 -0.025439 0.142388 0.040226 -0.515181 0.201695 0.279591 0.023325 0.092403 -0.413446 -0.383994 0.227684 -0.648345 -0.635821 -0.799941 -0.804816 -0.247786 -0.673335 0.229837 0.232670 0.281174 0.244910 0.250407 0.187478 0.225619 0.186638 0.223078 0.232264 0.250176 0.213676 0.263847 0.247320 0.251209 0.245063 0.203990 0.201776 0.205380 0.224841 0.231767</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-9.98015 -9.97587 -9.97064 -9.96301 -9.91966 -9.91878 -9.91728 -9.91532 -9.91358 -9.91284 -9.90950 -9.90512 -9.90104 -9.89827 -9.88653 -1.01304 -0.97514 -0.91839 -0.82989 -0.79051 -0.75074 -0.72168 -0.70408 -0.68978 -0.66348 -0.63238 -0.62810 -0.62121 -0.58851 -0.57017 -0.55480 -0.53930 -0.50804 -0.50346 -0.46719 -0.45845 -0.45010 -0.43702 -0.42475 -0.41061 -0.40855 -0.40088 -0.39652 -0.38102 -0.37229 -0.37186 -0.36614 -0.36578 -0.35692 -0.35109 -0.34937 -0.34885 -0.34505 -0.33879 -0.33100 -0.32818 -0.32537 -0.32024 -0.31674 -0.31225 -0.30799 -0.29576 -0.28094 -0.27393 -0.23484 -0.20200 -0.20007 -0.18734 -0.15193</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  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|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">1.13229 0.85936 0.94440 0.90896 1.04098 1.15604 1.24947 0.20391 0.32557 0.45161 1.13233 0.85933 0.94512 0.90793 1.00495 1.13684 1.28813 0.20246 0.31403 0.45865 1.13253 0.85918 0.97216 0.86660 1.25297 1.11230 1.00202 0.40396 0.28741 0.37083 1.15941 0.83092 0.83504 0.72072 0.98129 1.09099 0.93261 0.12438 0.29716 0.10971 1.17428 0.81382 0.74644 0.41170 0.89508 0.90484 0.81831 -0.10580 -0.12711 0.24286 1.17441 0.81361 0.76641 0.39114 0.91078 0.79942 0.82854 -0.03942 0.07836 0.21072 1.17429 0.81412 0.72583 0.70769 0.92750 0.88073 0.84013 0.16228 0.14665 0.10271 1.17425 0.81382 0.74609 0.44610 0.91392 0.90537 0.82448 -0.10944 -0.17706 0.23535 1.17446 0.81378 0.77356 0.37498 0.76800 0.96152 0.79748 -0.00798 -0.05156 0.18813 1.17452 0.81375 0.77871 0.34936 0.90602 0.88048 0.71858 0.07659 0.08919 0.18750 1.17434 0.81391 0.74416 0.44373 0.90168 0.89677 0.80261 -0.05702 -0.07726 0.25489 1.17438 0.81394 0.75090 0.59962 0.92270 0.94808 0.73967 0.09530 0.15728 0.21029 1.17429 0.81406 0.74311 0.55318 0.92488 0.91408 0.80683 0.06849 0.11229 0.27812 1.17451 0.81378 0.77257 0.36811 0.73223 0.96282 0.80013 -0.03494 -0.03584 0.19374 1.17429 0.81433 0.73381 0.68890 0.88383 0.92827 0.86303 0.16415 0.21676 0.14685 1.17430 0.81434 0.73495 0.68211 0.86829 0.86468 0.93965 0.15194 0.16064 0.22751 1.17416 0.81431 0.71999 0.73523 0.85659 0.96194 0.91947 0.16162 0.28086 0.20052 1.17415 0.81428 0.72323 0.73230 0.93977 0.87354 0.93509 0.22142 0.16619 0.22554 1.17442 0.81419 0.74841 0.60952 0.84017 0.77397 0.96553 0.04948 0.08950 0.17400 1.17422 0.81433 0.72514 0.69247 0.86222 0.92253 0.93539 0.12652 0.20220 0.23184 0.51204 0.26311 0.51037 0.27566 0.50906 0.21119 0.51601 0.23526 0.51480 0.24263 0.50842 0.30980 0.51355 0.27031 0.50906 0.30673 0.51363 0.25811 0.51340 0.26558 0.50848 0.26671 0.50838 0.26623 0.50253 0.21227 0.50478 0.24519 0.50473 0.24617 0.50954 0.23598 0.51439 0.27116 0.51468 0.27671 0.50744 0.28352 0.50863 0.26209 0.50782 0.25377</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.272585 -0.249773 -0.259958 -0.082226 0.225574 0.066033 -0.481923 0.227129 0.207625 0.025309 0.102198 -0.412148 -0.389321 0.252891 -0.614233 -0.618400 -0.824698 -0.805499 -0.239205 -0.686864 0.224853 0.213972 0.279747 0.248723 0.242571 0.181778 0.216137 0.184211 0.228268 0.221019 0.224805 0.225390 0.285197 0.250032 0.249097 0.254480 0.214451 0.208607 0.209039 0.229289 0.238410</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.19339403e+00 -9.80361527e-01 3.32647985e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.0333 -2.4918 0.8455</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0156</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.9445 -112.1733 -120.2066</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">22.8079 1.3440 2.5769</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4970 2.2681 -5.7651 22.8079 1.3440 2.5769</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">21.7047 17.6478 -34.1130 40.1102 -24.1992 5.9382 -4.7773 1.3829 -6.7381 3.3025</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5609.0936 -2487.8092 -425.7202 205.9346 -152.8334 23.1342 -137.3077 -188.9124 -152.0052 -1363.3811 -1046.0818 -493.7595 -13.6857 -71.3195 -42.2968</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-901.535819</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.86E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.698E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.5999289,1.686305,-4.2862339,16.957086,0.9992079,1.915884</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H21N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.193394 -0.9803615 0.332648</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.25695008"
                        y3="-1.30503451"
                        z3="0.31229936">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003550 0.000008769 0.000019327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000006193 0.000006804 -0.000001387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000005587 -0.000002473 0.000001874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000019181 0.000015943 -0.000019916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006900 -0.000014898 0.000005248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003637 -0.000008304 -0.000005737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000022604 0.000011058 0.000021479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005300 0.000005598 0.000002497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000008642 0.000004176 0.000000957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001240 -0.000002209 -0.000007046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003026 0.000006611 -0.000002049</array>
                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
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                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H21NO3/c1-6-19-14-8-7-12-15(18)10(2)11(3)20-16(12)13(14)9-17(4)5/h7-8H,6,9H2,1-5H3">
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               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000037888</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H21NO3)]</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"
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                      id="zmat"
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                        x3="5.31383"
                        y3="1.20097"
                        z3="1.93589"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.55537"
                        y3="0.95516"
                        z3="0.17946"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <formula concise="C 16 H 21 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</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/C16H21NO3/c1-6-19-14-8-7-12-15(18)10(2)11(3)20-16(12)13(14)9-17(4)5/h7-8H,6,9H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,18,15,16,19,12,13,7,11,14,8,5,9,10,6,4,3,2,1/E:(4,5)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:41OOO1NC3C3CC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s6;s2s5;s3s8;s10;s8;s9s12;s1s11;s4;s4;s11;s14;s2;s19;s7;s7;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/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-32198.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=000037888-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000037888</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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 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">0.000126 0.000040 0.093691 0.021078</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">-5.933995e-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">1577.6701526455</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">564</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.25695"
                                 y3="-1.305035"
                                 z3="0.312299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.958601"
                                 y3="0.909815"
                                 z3="0.719588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.315393"
                                 y3="2.265337"
                                 z3="-0.32318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.233644"
                                 y3="-2.010089"
                                 z3="-0.560386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.862363"
                                 y3="-0.191495"
                                 z3="0.473137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.535699"
                                 y3="-0.094285"
                                 z3="0.284871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.572991"
                                 y3="-1.517815"
                                 z3="0.680796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.216708"
                                 y3="1.13467"
                                 z3="0.072108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.590686"
                                 y3="1.030929"
                                 z3="0.472734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.683744"
                                 y3="1.169967"
                                 z3="-0.126955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.374263"
                                 y3="-0.141019"
                                 z3="-0.084889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.443967"
                                 y3="2.321536"
                                 z3="0.056661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.941984"
                                 y3="2.282861"
                                 z3="0.256988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.651894"
                                 y3="-1.296037"
                                 z3="0.128674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.28019"
                                 y3="-2.418804"
                                 z3="-1.60857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.233856"
                                 y3="-3.05365"
                                 z3="-0.26832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.877036"
                                 y3="-0.150054"
                                 z3="-0.282298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.182779"
                                 y3="-2.699495"
                                 z3="0.204664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.795913"
                                 y3="2.128276"
                                 z3="0.680967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.230154"
                                 y3="1.679441"
                                 z3="0.94519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.370024"
                                 y3="-1.367835"
                                 z3="1.430389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.851402"
                                 y3="-2.266635"
                                 z3="1.086776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.97315"
                                 y3="3.264936"
                                 z3="-0.111764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.514406"
                                 y3="3.213871"
                                 z3="0.250841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.619091"
                                 y3="-1.574079"
                                 z3="-1.865881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.632179"
                                 y3="-3.282304"
                                 z3="-1.307389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.837814"
                                 y3="-2.705378"
                                 z3="-2.518569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.797081"
                                 y3="-3.985585"
                                 z3="0.176676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.987312"
                                 y3="-2.658159"
                                 z3="0.436443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.7534"
                                 y3="-3.337995"
                                 z3="-1.201265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.410183"
                                 y3="-0.569694"
                                 z3="0.590537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.176496"
                                 y3="-0.72975"
                                 z3="-1.174968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.208877"
                                 y3="0.892234"
                                 z3="-0.421436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.962803"
                                 y3="-3.143718"
                                 z3="1.193057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.696378"
                                 y3="-3.338946"
                                 z3="-0.554869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.269987"
                                 y3="-2.721056"
                                 z3="0.042263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.69898"
                                 y3="2.604998"
                                 z3="-0.31508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.446072"
                                 y3="2.841855"
                                 z3="1.454826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.910167"
                                 y3="2.550253"
                                 z3="0.918384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.313828"
                                 y3="1.200971"
                                 z3="1.935888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.555369"
                                 y3="0.955163"
                                 z3="0.179462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 21 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21NO3/c1-6-19-14-8-7-12-15(18)10(2)11(3)20-16(12)13(14)9-17(4)5/h7-8H,6,9H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,18,15,16,19,12,13,7,11,14,8,5,9,10,6,4,3,2,1/E:(4,5)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:41OOO1NC3C3CC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s6;s2s5;s3s8;s10;s8;s9s12;s1s11;s4;s4;s11;s14;s2;s19;s7;s7;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 4.779363 0.000000 4.169961 6.502907 0.000000 3.666460 3.269516 7.009090 0.000000 2.399443 2.380722 4.911597 2.501173 0.000000 1.409564 3.661602 3.696517 3.471891 1.414027 0.000000 2.861753 2.795498 6.262308 1.489741 1.518960 2.574834 0.000000 2.451830 4.231193 2.416431 4.711102 2.498414 1.421046 3.897255 0.000000 3.686665 1.395277 5.121216 3.275442 1.422946 2.413071 2.557283 2.837732 0.000000 2.890384 5.711425 1.279578 5.872080 3.845590 2.526268 5.098669 1.480901 4.318531 0.000000 2.448613 6.469668 2.418842 5.930273 4.273516 2.862927 5.192029 2.511389 5.131776 1.482319 0.000000 3.725360 3.742980 2.896985 5.129651 2.862739 2.428309 4.381584 1.416340 2.445117 2.525159 3.830254 0.000000 4.208488 2.483143 4.296762 4.556962 2.485055 2.799133 3.875941 2.452035 1.426427 3.812066 4.962062 1.400888 0.000000 1.407007 6.057443 3.650724 4.985294 3.699820 2.438624 4.266577 2.823348 4.851045 2.479423 1.378946 4.238745 5.073552 0.000000 3.371542 4.395121 6.686762 1.474724 3.077172 3.505133 2.477642 4.656861 4.040902 5.548624 5.401281 5.311924 5.069551 4.442962 0.000000 4.854082 4.093993 8.437256 1.474702 3.790207 4.824252 2.453178 6.120902 4.464634 7.271651 7.223870 6.521090 5.831550 6.155393 2.452776 0.000000 3.846108 7.970214 2.876545 7.355191 5.789050 4.378584 6.663420 3.895397 6.617871 2.564589 1.515711 5.086821 6.330158 2.536421 6.694599 8.614966 0.000000 2.380110 7.142045 4.994573 5.513458 4.767108 3.714914 4.923456 4.310896 6.064148 3.915577 2.581919 5.721341 6.468406 1.502434 4.825422 6.443783 3.099563 0.000000 6.120046 1.478929 7.183159 4.594312 3.745697 4.884622 4.270288 5.146293 2.471954 6.599776 7.559607 4.289952 2.889388 7.321555 5.678625 5.298057 9.018798 8.499199 0.000000 7.168693 2.408978 8.659007 4.985826 4.775022 6.068541 4.864894 6.528482 3.726863 8.002427 8.855006 5.779050 4.384762 8.464446 6.238551 5.278254 10.344519 9.513196 1.525881 0.000000 3.795920 2.457509 6.971292 2.096253 2.138492 3.373035 1.104376 4.579531 2.697877 5.865691 6.066134 4.839125 4.091913 5.188379 3.395224 2.544364 7.545606 5.840320 3.849362 4.207333 0.000000 2.443284 3.829484 6.315768 2.165537 2.163996 2.699297 1.116352 4.107981 3.434751 5.077463 4.873119 4.877544 4.625437 3.759402 2.733478 2.851625 6.258537 4.152121 5.305664 5.896188 1.797811 0.000000 4.598370 4.657940 2.555386 6.189562 3.957036 3.410725 5.475919 2.152014 3.450461 2.704673 4.167325 1.094717 2.183618 4.866052 6.294670 7.592624 5.189563 6.368440 4.966325 6.489370 5.917568 5.946744 0.000000 5.301387 2.759365 4.955419 5.335274 3.474348 3.892041 4.751541 3.437151 2.195516 4.684521 5.938610 2.160831 1.092925 6.141030 5.936269 6.519805 7.242290 7.552058 2.562967 4.079630 4.807852 5.583396 2.514364 0.000000 2.887279 4.281085 5.709747 2.121604 2.727953 2.854657 2.720047 3.803062 3.633068 4.632750 4.601355 4.472368 4.414388 3.841211 1.103096 3.402694 5.894319 4.473023 5.503278 6.304714 3.738141 3.041675 5.387785 5.310985 0.000000 3.178331 5.205260 6.879558 2.177438 3.574403 3.750026 2.819828 4.983077 4.763565 5.675516 5.235815 5.867005 5.789155 4.097886 1.120830 2.810813 6.419755 4.144861 6.575496 7.129825 3.765730 2.609917 6.846382 6.738449 1.797253 0.000000 4.421803 4.981109 7.488877 2.115322 4.027582 4.506733 3.422919 5.548665 4.792594 6.417367 6.297974 6.091650 5.778300 5.399224 1.105064 2.670926 7.524613 5.711601 6.118447 6.536990 4.203158 3.763511 7.024164 6.543068 1.786372 1.803706 0.000000 4.861986 4.928061 8.757067 2.182500 4.269209 5.124582 2.800432 6.506800 5.168022 7.530694 7.275616 7.092149 6.537679 6.076784 2.818309 1.121292 8.591509 6.116661 6.215406 6.213129 2.933733 2.751134 8.177279 7.313202 3.838104 2.717325 3.134241 0.000000 5.417439 3.724091 8.840098 2.118729 3.981342 5.201351 2.681238 6.449815 4.399375 7.712001 7.797472 6.676663 5.806884 6.784479 3.401158 1.104898 9.240338 7.173955 4.796497 4.540733 2.295318 3.226477 7.745306 6.374202 4.221473 3.832418 3.654404 1.801718 0.000000 5.614927 4.729194 9.062902 2.117479 4.589355 5.579124 3.407256 6.806481 5.154328 7.931752 7.891168 7.157553 6.451712 6.853183 2.669752 1.105063 9.246183 7.105976 5.781412 5.653560 3.566632 3.847666 8.193045 7.074507 3.657459 3.123521 2.409349 1.797954 1.788569 0.000000 4.226995 8.499538 3.641487 7.863043 6.285034 4.907142 7.047822 4.556189 7.182481 3.312806 2.187449 5.771268 6.971252 2.889472 7.281234 9.034771 1.105524 3.105846 9.593718 10.881230 7.866003 6.506405 5.906342 7.898145 6.587482 6.889885 8.170749 8.899369 9.627998 9.738855 0.000000 4.231519 8.512187 3.627643 7.545009 6.282817 4.906317 7.044181 4.550954 7.183987 3.304704 2.186989 5.764034 6.968653 2.897202 6.688027 8.772488 1.105705 3.123810 9.597757 10.890254 8.009057 6.619143 5.895425 7.896407 5.897379 6.346162 7.410055 8.718104 9.502146 9.303047 1.788081 0.000000 4.580839 8.246814 2.341014 7.989612 6.231748 4.828114 7.281276 4.029860 6.859507 2.557372 2.132296 4.997584 6.342491 3.410178 7.381074 9.320579 1.102652 4.171042 9.155836 10.557496 8.122617 6.998581 4.864874 7.144543 6.491096 7.233921 8.185147 9.393946 9.895006 9.941095 1.789371 1.788768 0.000000 2.658275 7.191546 5.628603 5.600245 4.885264 4.001834 4.845555 4.754995 6.219389 4.519755 3.289171 6.124127 6.750655 2.154878 5.135913 6.367285 3.847465 1.105732 8.586990 9.510460 5.625756 3.915192 6.836090 7.832759 4.964961 4.381248 6.083932 5.909148 7.008019 7.132875 3.602541 4.041685 4.892887 0.000000 2.638319 7.187141 5.643124 5.105978 4.860852 3.987671 4.803217 4.753500 6.207310 4.529190 3.302597 6.122776 6.745480 2.154690 4.215453 5.944004 3.872802 1.105610 8.577159 9.500752 5.787483 4.053590 6.839380 7.830663 3.978171 3.413032 4.981608 5.579551 6.791015 6.482088 4.042951 3.652864 4.922737 1.778860 0.000000 3.340124 8.117541 5.090080 6.570074 5.738061 4.572055 5.999659 4.918336 6.972100 4.205337 2.734059 6.329800 7.228412 2.157863 5.798368 7.517629 2.661560 1.099482 9.433065 10.508679 6.917214 5.246535 6.835566 8.290119 5.372118 5.115446 6.622940 7.180568 8.266941 8.142586 2.495798 2.503739 3.761967 1.792122 1.792931 0.000000 6.343753 2.119515 7.022597 4.848341 4.060549 5.057527 4.744385 5.145461 2.746497 6.544759 7.591071 4.169239 2.834089 7.466498 5.723832 5.677924 9.007743 8.704389 1.108499 2.188477 4.538302 5.814354 4.722886 2.337382 5.418061 6.711950 6.043128 6.670160 5.324354 6.008948 9.688945 9.520190 9.071648 8.927573 8.734333 9.591610 0.000000 6.373420 2.123907 7.015061 5.391885 4.103715 5.083720 4.807731 5.154407 2.772438 6.547663 7.601660 4.166293 2.831563 7.487725 6.461422 6.145832 9.013504 8.729899 1.109253 2.189494 4.345108 5.741467 4.707730 2.306363 6.206399 7.283759 7.010432 6.976302 5.619626 6.733485 9.529896 9.696435 9.068050 8.773214 8.942643 9.616594 1.803505 0.000000 8.160769 3.382647 9.313088 6.041548 5.761575 6.996007 5.951195 7.315217 4.600529 8.766597 9.718546 6.416377 5.019142 9.419473 7.246634 6.322550 11.184679 10.523826 2.168986 1.105192 5.305297 6.987265 6.996573 4.495411 7.263452 8.174958 7.484542 7.277267 5.572898 6.619367 11.746994 11.749665 11.321541 10.546390 10.532130 11.497383 2.532544 2.538615 0.000000 7.217425 2.666693 8.983302 5.101943 4.888164 6.214540 4.791755 6.791610 4.003938 8.259385 9.020388 6.159494 4.806476 8.541300 6.475816 5.223659 10.516621 9.508055 2.176876 1.103366 3.939578 5.714764 6.926682 4.618090 6.647925 7.248202 6.869092 6.027371 4.347512 5.734011 10.952152 11.110896 10.787938 9.377139 9.538245 10.526995 3.105782 2.532278 1.792065 0.000000 7.178707 2.652734 8.981070 4.513751 4.839977 6.181712 4.714477 6.775306 3.976237 8.247607 9.000546 6.154193 4.801262 8.510561 5.732178 4.654086 10.500943 9.471663 2.173335 1.103033 4.136129 5.773258 6.931192 4.629929 5.911627 6.663682 5.873597 5.658547 3.947270 4.856409 11.078696 10.947435 10.781189 9.507232 9.331128 10.491474 2.532332 3.104077 1.793377 1.789915 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H21NO3</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="-1.43768"
                                 y3="1.056621"
                                 z3="-0.465867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.962278"
                                 y3="-0.803757"
                                 z3="-0.318624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.239111"
                                 y3="-2.573254"
                                 z3="0.517715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.912802"
                                 y3="2.179125"
                                 z3="0.512488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.77121"
                                 y3="0.126927"
                                 z3="-0.348391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.62418"
                                 y3="-0.070726"
                                 z3="-0.233107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.384653"
                                 y3="1.474135"
                                 z3="-0.688917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.216459"
                                 y3="-1.318453"
                                 z3="0.101194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.594619"
                                 y3="-1.014783"
                                 z3="-0.140373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.686223"
                                 y3="-1.459779"
                                 z3="0.214715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.476276"
                                 y3="-0.23255"
                                 z3="-0.044115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.352858"
                                 y3="-2.419116"
                                 z3="0.321994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.036113"
                                 y3="-2.281912"
                                 z3="0.2019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.836812"
                                 y3="0.945774"
                                 z3="-0.366812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.85689"
                                 y3="2.631554"
                                 z3="1.437243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.843144"
                                 y3="3.262295"
                                 z3="0.14377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.985053"
                                 y3="-0.333521"
                                 z3="0.05968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.473265"
                                 y3="2.274342"
                                 z3="-0.662007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.890985"
                                 y3="-1.926838"
                                 z3="-0.066788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.299175"
                                 y3="-1.388405"
                                 z3="-0.30217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.24271"
                                 y3="1.301499"
                                 z3="-1.3624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.635397"
                                 y3="2.096633"
                                 z3="-1.234218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.814253"
                                 y3="-3.376848"
                                 z3="0.583277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.680432"
                                 y3="-3.149105"
                                 z3="0.367169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.249985"
                                 y3="1.770817"
                                 z3="1.765297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.163976"
                                 y3="3.387391"
                                 z3="0.98465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.322981"
                                 y3="3.081598"
                                 z3="2.332446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.364927"
                                 y3="4.086267"
                                 z3="-0.447565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.674641"
                                 y3="2.849019"
                                 z3="-0.455075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.269921"
                                 y3="3.709657"
                                 z3="1.059681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.486883"
                                 y3="-0.079111"
                                 z3="-0.891964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.39361"
                                 y3="0.326663"
                                 z3="0.846968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.240135"
                                 y3="-1.374919"
                                 z3="0.317103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.220142"
                                 y3="2.605972"
                                 z3="-1.686016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.095929"
                                 y3="3.047171"
                                 z3="0.032778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.567436"
                                 y3="2.218646"
                                 z3="-0.569559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.762279"
                                 y3="-2.278509"
                                 z3="0.976539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.656457"
                                 y3="-2.762428"
                                 z3="-0.757605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.044085"
                                 y3="-2.183809"
                                 z3="-0.118073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.414176"
                                 y3="-1.035514"
                                 z3="-1.341237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.508932"
                                 y3="-0.545508"
                                 z3="0.37769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 21 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.17609999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H21NO3/c1-6-19-14-8-7-12-15(18)10(2)11(3)20-16(12)13(14)9-17(4)5/h7-8H,6,9H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,18,15,16,19,12,13,7,11,14,8,5,9,10,6,4,3,2,1/E:(4,5)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:41OOO1NC3C3CC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s6;s2s5;s3s8;s10;s8;s9s12;s1s11;s4;s4;s11;s14;s2;s19;s7;s7;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5137453 0.2236762 0.1639149</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= 13203 NPrTT= 66913 LenC2= 11698 LenP2D= 36974.</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= 242 RedAO= T EigKep= 3.40D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41.</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">-901.133561700852</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.128998679778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004563021074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.996210657938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.132788021840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.164892853275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168682195337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.482820332512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.317927479238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.516513691646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033693359133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.531629806433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015116114787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.535069468460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003439662027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.535567354429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000497885968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.535630103755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062749326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.535635033767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004930012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.535791304145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000156270378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.535790523629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000780516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.535791750140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001226511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.535791923850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.535792017443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.535792023258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.535792023567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.535792023627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.535792023606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-901.535792024</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.971092765955e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.256887001499e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.880571780235e+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=439654870.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197632 IEndB=      197632 NGot=   939524096 MDV=   507043559</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043559 LenY=   506984554</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=  29403 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523440 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=439469277.</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= 29403 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 5.46D+02 1.27D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 2.33D+02 2.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 7.14D-01 6.26D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.57D-04 1.63D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.90D-08 1.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 2.80D-12 1.66D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.38D-15 3.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 574 with 126 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 202.71 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">278.562 -2.157 211.914 -5.029 -13.646 117.667</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">470.036 33.284 436.448 -23.258 -57.336 200.452</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">PT3729.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat May  6 15:43:55 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.82874 -18.79712 -18.72539 -13.98285 -9.98497 -9.98014 -9.97586 -9.97063 -9.96300 -9.91967 -9.91878 -9.91728 -9.91531 -9.91358 -9.91283 -9.90948 -9.90512 -9.90104 -9.89826 -9.88653 -1.01303 -0.97514 -0.91838 -0.82988 -0.79051 -0.75074 -0.72167 -0.70408 -0.68978 -0.66347 -0.63238 -0.62809 -0.62121 -0.58851 -0.57017 -0.55479 -0.53930 -0.50804 -0.50346 -0.46719 -0.45845 -0.45010 -0.43702 -0.42475 -0.41061 -0.40855 -0.40087 -0.39651 -0.38102 -0.37229 -0.37186 -0.36614 -0.36578 -0.35692 -0.35109 -0.34936 -0.34885 -0.34505 -0.33879 -0.33100 -0.32818 -0.32537 -0.32023 -0.31673 -0.31225 -0.30798 -0.29575 -0.28093 -0.27392 -0.23483 -0.20199 -0.20006 -0.18734 -0.15192</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.08037 -0.04157 -0.03280 0.03742 0.04062 0.06525 0.07891 0.08405 0.08843 0.09165 0.10729 0.10904 0.11487 0.11947 0.12417 0.12930 0.13476 0.13652 0.14468 0.15049 0.15404 0.15842 0.16005 0.16298 0.16630 0.17400 0.17667 0.17886 0.18006 0.18149 0.19275 0.19381 0.19625 0.20152 0.20497 0.21250 0.22176 0.22370 0.23728 0.23909 0.24507 0.25243 0.25828 0.26286 0.26692 0.27304 0.27662 0.28050 0.28431 0.28709 0.29308 0.30007 0.30559 0.30866 0.31371 0.32154 0.33593 0.33998 0.34702 0.34916 0.35672 0.35856 0.36867 0.37688 0.38245 0.38510 0.38706 0.39144 0.40577 0.40724 0.42774 0.43014 0.43158 0.44329 0.44751 0.46303 0.46744 0.48645 0.49463 0.50229 0.50785 0.51214 0.52734 0.54462 0.55953 0.57204 0.58525 0.59989 0.62194 0.62948 0.66113 0.67705 0.68800 0.72474 0.74779 0.75599 0.77854 0.79920 0.81078 0.83896 0.84322 0.85426 0.85992 0.86081 0.87459 0.88489 0.89739 0.90296 0.92690 0.93810 0.94631 0.96842 0.98596 0.99715 1.01067 1.02981 1.03983 1.05586 1.06363 1.06598 1.07119 1.07837 1.08394 1.08485 1.10283 1.11450 1.12187 1.13128 1.13723 1.14809 1.15823 1.17302 1.18998 1.19216 1.21627 1.23746 1.25353 1.27883 1.30491 1.32347 1.33706 1.37616 1.40706 1.44600 1.60229 1.69471 1.75673 1.82348 22.30321 22.47258 22.49481 22.54422 22.55526 22.57788 22.60317 22.61307 22.62300 22.63099 22.64199 22.65940 22.69823 22.74247 22.75359 22.80823 31.53351 41.52873 41.56933 41.58209</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.272611 -0.249899 -0.259957 -0.082091 0.225398 0.065858 -0.482072 0.227384 0.207947 0.025347 0.102276 -0.412273 -0.389371 0.252823 -0.614392 -0.618448 -0.824634 -0.805321 -0.239106 -0.686836 0.224932 0.214037 0.279767 0.248681 0.242632 0.181779 0.216187 0.184211 0.228280 0.221012 0.224796 0.225390 0.285195 0.249960 0.249027 0.254408 0.214433 0.208557 0.209011 0.229284 0.238398</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.272611 -0.249899 -0.259957 -0.082091 0.225398 0.065858 -0.043103 0.227384 0.207947 0.025347 0.102276 -0.132506 -0.140690 0.252823 0.026208 0.015055 -0.089254 -0.051926 0.183884 -0.010143</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.13048499e+00 1.03296686e+00 -3.88745202e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.78561705e+02 -2.15739433e+00 2.11914446e+02 -5.02920810e+00 -1.36457384e+01 1.17666919e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.6219 -4.0401 -0.0013 -0.0009 -0.0005 5.5588 34.2747 39.1784 45.8790</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">34.1725 39.0893 45.8536 49.4549 59.8513 82.5159 95.1118 109.9335 116.9415 130.7438 135.9035 184.2050 196.9035 232.4813 243.0604 250.1825 264.9387 280.3477 282.8102 288.2487 302.2165 315.1904 341.6441 351.6910 368.7183 403.5221 434.8977 445.4433 492.1194 512.1489 548.7251 567.8450 587.4886 613.1009 635.3991 669.8088 725.2245 731.3476 775.2239 811.5018 815.7686 818.9151 839.9649 850.1525 913.1580 937.6342 976.2850 985.9538 1013.2951 1023.6422 1031.1945 1032.5147 1037.7275 1054.5935 1069.8758 1088.8757 1115.4250 1128.5325 1132.1921 1132.7323 1163.8893 1173.9717 1181.2411 1205.9316 1244.7974 1247.9997 1253.8441 1261.3481 1285.4698 1352.4399 1363.3581 1366.2443 1389.1552 1390.1341 1398.6449 1405.5415 1416.8270 1431.3328 1441.2279 1451.4625 1458.3787 1459.0988 1460.0386 1460.8467 1470.2491 1472.2685 1473.3766 1474.4188 1482.5794 1485.6189 1492.7902 1494.4719 1543.7114 1576.0577 1614.9476 1636.2158 2836.9220 2851.5031 2893.9744 2960.2699 2979.9821 2989.8050 2997.5284 3014.6369 3022.0451 3024.7667 3042.3924 3061.0515 3064.5096 3074.8042 3085.1358 3093.7888 3095.0620 3107.4082 3128.3942 3152.3675 3174.0153</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">3.4931 2.6687 3.3654 3.6066 1.0930 2.8497 2.8824 3.0409 1.3912 2.4497 2.9701 4.2091 2.8186 1.3170 1.1850 1.1157 3.8207 3.0088 5.9490 2.6164 2.8344 3.7184 4.5688 4.0475 2.4894 2.9114 2.8578 4.6038 5.9389 4.1873 4.5103 4.8175 4.9252 5.6753 5.7335 4.7066 4.6425 5.5439 4.3146 4.0910 1.3765 4.8819 1.3835 3.5711 2.2951 3.0012 1.3350 1.8627 2.1742 2.2516 1.9734 1.4188 1.8497 1.5384 3.1278 1.2597 2.1704 2.1957 1.5285 1.5017 3.4193 1.8933 1.8203 3.1786 2.9931 4.5211 2.7146 1.1494 1.5819 2.3183 1.6041 1.4581 2.7996 1.5451 1.3615 1.3454 1.1608 4.1836 1.1845 1.1077 1.0460 1.0528 1.0644 1.0620 1.3218 1.0688 1.0517 1.0816 1.2237 1.0914 1.5465 1.0470 10.5736 8.8527 7.4799 7.8156 1.0577 1.0580 1.0694 1.0556 1.0368 1.0390 1.0361 1.0707 1.1074 1.0720 1.0886 1.0986 1.0973 1.1009 1.1001 1.0979 1.0989 1.1015 1.0971 1.0880 1.0956</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0024 0.0024 0.0042 0.0052 0.0023 0.0114 0.0154 0.0217 0.0112 0.0247 0.0323 0.0841 0.0644 0.0419 0.0412 0.0411 0.1580 0.1393 0.2803 0.1281 0.1525 0.2176 0.3142 0.2950 0.1994 0.2793 0.3185 0.5382 0.8474 0.6471 0.8001 0.9152 1.0016 1.2569 1.3638 1.2441 1.4386 1.7471 1.5277 1.5873 0.5397 1.9289 0.5751 1.5207 1.1276 1.5546 0.7497 1.0668 1.3153 1.3901 1.2364 0.8912 1.1736 1.0081 2.1094 0.8800 1.5910 1.6476 1.1544 1.1352 2.7291 1.5374 1.4965 2.7235 2.7325 4.1488 2.5145 1.0774 1.5401 2.4984 1.7567 1.6035 3.1831 1.7593 1.5692 1.5659 1.3729 5.0499 1.4496 1.3750 1.3108 1.3206 1.3369 1.3353 1.6834 1.3650 1.3451 1.3854 1.5848 1.4193 2.0305 1.3778 14.8458 12.9560 11.4938 12.3280 5.0153 5.0687 5.2769 5.4503 5.4249 5.4719 5.4852 5.7328 5.9586 5.7787 5.9370 6.0651 6.0713 6.1326 6.1691 6.1913 6.2025 6.2667 6.3259 6.3703 6.5033</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">2.2092 0.8173 0.0582 0.1799 0.1112 6.8232 0.8352 1.7720 0.0801 1.4124 2.0000 0.9469 1.1928 0.4806 0.4730 1.0624 0.9329 4.5958 0.1075 1.0905 2.4010 1.3062 9.7597 1.4366 2.8799 0.5137 1.6038 4.4672 7.7666 2.9286 7.1855 6.3558 5.4920 0.8940 3.4767 13.2298 14.1945 5.9275 21.4838 3.6439 14.8334 20.2553 8.3788 2.9895 17.5800 1.0785 1.2459 10.2272 46.6108 4.9544 21.4011 4.7620 11.5343 0.5713 313.1358 7.8927 12.9871 20.6485 15.9755 8.3180 149.5235 31.1391 1.2896 3.3508 187.1528 51.3707 2.9142 0.4878 18.6976 150.3982 28.1301 27.6510 70.6484 14.6512 82.4979 70.1143 2.5256 23.4465 3.1153 6.9405 22.3035 5.5417 9.4171 15.0470 9.8864 36.2812 16.3677 28.3713 6.8325 12.8035 1.2496 9.0257 181.7766 38.4079 180.2928 160.9728 95.8058 160.3001 91.1536 42.9604 42.1724 13.5618 24.4792 43.0615 25.6398 47.2000 9.1314 25.5714 6.6599 30.5077 45.3017 2.1202 29.8084 31.9808 11.3351 0.7592 14.5559</array>
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               <property>
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                        x3="-2.696378"
                        y3="-3.338946"
                        z3="-0.554869"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.269987"
                        y3="-2.721056"
                        z3="0.042263"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.69898"
                        y3="2.604998"
                        z3="-0.31508"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.446072"
                        y3="2.841855"
                        z3="1.454826"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.910167"
                        y3="2.550253"
                        z3="0.918384"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.313828"
                        y3="1.200971"
                        z3="1.935888"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.555369"
                        y3="0.955163"
                        z3="0.179462"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.17609999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H21NO3/c1-6-19-14-8-7-12-15(18)10(2)11(3)20-16(12)13(14)9-17(4)5/h7-8H,6,9H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,17,18,15,16,19,12,13,7,11,14,8,5,9,10,6,4,3,2,1/E:(4,5)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:41OOO1NC3C3CC3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s6;s2s5;s3s8;s10;s8;s9s12;s1s11;s4;s4;s11;s14;s2;s19;s7;s7;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
