<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000015837</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-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="-1.5937"
                        y3="-0.5275"
                        z3="1.3055"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.6490"
                        y3="0.8011"
                        z3="0.0132"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.4596"
                        y3="1.5423"
                        z3="0.4092"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.3626"
                        y3="-0.0608"
                        z3="-1.1358"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.7478"
                        y3="1.7167"
                        z3="-0.3023"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.3675"
                        y3="0.5618"
                        z3="0.7861"/>
                  <atom elementType="C" id="a7" x3="1.0874" y3="0.2629" z3="0.2025"/>
                  <atom elementType="C" id="a8" x3="0.0295" y3="1.0370" z3="0.5245"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.5965"
                        y3="-0.8397"
                        z3="-1.5587"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.1085"
                        y3="2.5755"
                        z3="0.8980"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.4314"
                        y3="0.8381"
                        z3="-0.0360"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.8432"
                        y3="-1.2027"
                        z3="0.1318"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.7886"
                        y3="1.1974"
                        z3="-1.3216"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.9854"
                        y3="-1.9562"
                        z3="1.2776"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.2912"
                        y3="1.0005"
                        z3="1.0332"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.4821"
                        y3="-1.7587"
                        z3="-1.0771"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.0541"
                        y3="1.7396"
                        z3="-1.5464"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.7558"
                        y3="-3.3305"
                        z3="1.2114"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.5566"
                        y3="1.5428"
                        z3="0.8084"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.2524"
                        y3="-3.1330"
                        z3="-1.1432"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.9380"
                        y3="1.9124"
                        z3="-0.4814"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.3893"
                        y3="-3.9188"
                        z3="0.0011"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.6202"
                        y3="2.1421"
                        z3="1.3109"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.1124"
                        y3="2.2019"
                        z3="-0.3956"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.9906"
                        y3="0.5183"
                        z3="-1.9910"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.5984"
                        y3="-0.8075"
                        z3="-0.9006"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.5131"
                        y3="2.3581"
                        z3="-1.1611"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.6618"
                        y3="1.1642"
                        z3="-0.5417"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.1520"
                        y3="2.1178"
                        z3="0.5630"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.0943"
                        y3="-1.3110"
                        z3="-0.7042"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.3191"
                        y3="-0.2223"
                        z3="-2.1012"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.3025"
                        y3="-1.6425"
                        z3="-2.2447"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.2280"
                        y3="1.9744"
                        z3="1.8060"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.3711"
                        y3="3.3617"
                        z3="1.0866"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.0632"
                        y3="3.0815"
                        z3="0.7138"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.1085"
                        y3="1.0691"
                        z3="-2.1592"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.2702"
                        y3="-1.5092"
                        z3="2.2259"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.0057"
                        y3="0.7175"
                        z3="2.0426"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.3701"
                        y3="-1.1562"
                        z3="-1.9739"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.3510"
                        y3="2.0276"
                        z3="-2.5507"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.8620"
                        y3="-3.9424"
                        z3="2.1025"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.2449"
                        y3="1.6776"
                        z3="1.6378"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.0342"
                        y3="-3.5909"
                        z3="-2.0854"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.9232"
                        y3="2.3347"
                        z3="-0.6563"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.2101"
                        y3="-4.9888"
                        z3="-0.0503"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
               </bondArray>
               <formula concise="C 20 H 23 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.22009999999983</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/C20H23NO/c1-3-21(4-2)16-19(22)15-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15H,3-4,16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,4,5,21,22,17,19,18,20,13,15,14,16,8,3,11,12,6,7,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1/rA:45O1NCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;;s6s7;s4;s5;s7;s7;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30068.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=000015837.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000015837</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="46">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 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">6 3 4 5 6 23 24 9 25 26 10 27 28 8 8 11 12 29 30 31 32 33 34 35 13 15 14 16 17 36 18 37 19 38 20 39 21 40 22 41 21 42 22 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.2278 1.4563 1.4646 1.4647 1.5153 1.0948 1.097 1.5192 1.0978 1.094 1.5193 1.0973 1.0945 1.4986 1.3498 1.4812 1.4875 1.0884 1.0955 1.0944 1.0961 1.0955 1.0943 1.0961 1.3818 1.3816 1.3787 1.3788 1.395 1.0865 1.3949 1.0864 1.3949 1.0865 1.3949 1.0862 1.3948 1.0861 1.3947 1.0862 1.3949 1.0862 1.3949 1.0861 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">3 3 4 2 2 2 6 6 23 2 2 2 9 9 25 2 2 2 10 10 27 1 1 3 8 8 11 6 6 7 4 4 4 30 30 31 5 5 5 33 33 34 7 7 13 7 7 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">4 5 5 6 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 3 8 8 11 12 12 7 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 15 15 14 16 16 17 36 36 18 37 37 19 38 38 20 39 39 21 40 40 22 41 41 21 42 42 22 43 43 19 44 44 20 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">110.6787 110.6782 110.2177 109.0824 112.5186 111.4098 104.7953 110.0872 108.739 111.1783 111.5296 111.6904 109.1977 106.0962 106.9072 111.1789 111.9341 110.9796 109.7971 105.0628 107.6075 123.1283 121.7964 115.0398 121.7911 116.597 121.5953 126.1837 114.4325 119.3209 111.8704 112.6456 109.3819 109.2288 107.1546 106.263 111.75 112.4757 109.5701 108.9586 107.3127 106.5131 119.0334 119.0585 121.9082 118.8195 118.8161 122.3645 119.0446 121.6479 119.3075 118.818 121.8441 119.3378 119.0461 121.6563 119.2976 118.8143 121.8195 119.366 120.0004 120.0028 119.9967 120.0003 120.0001 119.9996 120.0043 120.0015 119.9942 119.999 119.9959 120.0051 119.9965 120.0052 119.9984 120.0038 119.9979 119.9984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 23 23 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 1 1 3 3 11 11 12 12 8 8 12 12 8 8 11 11 7 7 15 15 7 7 13 13 7 7 16 16 7 7 14 14 11 11 36 36 12 12 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">6 23 24 6 23 24 9 25 26 9 25 26 10 27 28 10 27 28 1 8 1 8 1 8 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 7 29 7 29 6 29 6 29 13 15 13 15 14 16 14 16 17 36 17 36 19 38 19 38 18 37 18 37 20 39 20 39 21 40 21 40 22 41 22 41 21 42 21 42 22 43 22 43 19 44 19 44 20 45 20 45 17 44 17 44 18 45 18 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">-60.0033 -175.8485 61.7322 177.498 61.6527 -60.7665 -179.996 -57.8591 61.7036 -57.2291 64.9078 -175.5295 -60.0004 63.2015 -176.5556 177.2325 -59.5656 60.6772 -32.7473 149.3859 87.9512 -89.9157 -155.2804 26.8527 -47.7184 75.7851 -166.2818 -171.198 -47.6945 70.2386 73.905 -162.5915 -44.6584 -48.5247 74.404 -167.3321 -172.9429 -50.0142 68.2496 71.6015 -165.4698 -47.2059 33.1183 -149.8057 -148.9835 28.0925 -179.9877 3.0657 -1.4476 -178.3941 -91.5216 88.4445 90.011 -90.0229 -88.5506 91.4163 89.9926 -90.0406 179.976 0.0521 0.0109 -179.913 -179.9699 -0.0286 -0.0049 179.9365 179.9713 -0.0252 0.0057 -179.9908 -179.9658 -0.1268 -0.0002 179.8388 -0.0144 -179.9887 179.9113 -0.063 -0.0073 -179.9796 179.9893 0.017 0.0024 179.9822 -179.9404 0.0394 -0.0038 179.9221 -179.8468 0.0791 0.0122 -179.9881 179.9865 -0.0139 0.0035 -179.9724 179.9758 -0.0001 -0.0061 179.9942 -179.9859 0.0144 0.0021 179.978 -179.9238 0.0521</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">240</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 15931 NPrTT= 80731 LenC2= 13892 LenP2D= 43433.</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= 266 RedAO= T EigKep= 8.29D-04 NBF= 266</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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 21 out of a maximum of 240</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="129">0.00110 0.00315 0.00425 0.00575 0.00638 0.00720 0.00920 0.01183 0.01242 0.01780 0.01818 0.01920 0.02000 0.02145 0.02156 0.02157 0.02157 0.02158 0.02160 0.02161 0.02172 0.02183 0.02199 0.02205 0.02251 0.02261 0.02314 0.02327 0.02383 0.02562 0.03010 0.03280 0.04349 0.04528 0.05130 0.05510 0.05559 0.05630 0.05683 0.05736 0.05789 0.06415 0.09491 0.09597 0.10356 0.12869 0.13080 0.13805 0.15438 0.15629 0.15911 0.15936 0.15995 0.15999 0.15999 0.16000 0.16000 0.16004 0.16015 0.16026 0.16033 0.16053 0.16066 0.16159 0.16303 0.19633 0.20078 0.20741 0.21935 0.21994 0.22007 0.22206 0.23149 0.23260 0.23465 0.23688 0.24448 0.24780 0.25280 0.26074 0.27130 0.28426 0.30229 0.30697 0.31206 0.32006 0.33447 0.33728 0.34000 0.34090 0.34120 0.34178 0.34191 0.34278 0.34319 0.34344 0.34374 0.34595 0.34828 0.35017 0.35188 0.35226 0.35235 0.35253 0.35257 0.35261 0.35267 0.35269 0.35298 0.35455 0.36175 0.37158 0.38561 0.39798 0.42406 0.42447 0.43062 0.43311 0.44773 0.46128 0.46441 0.46480 0.47248 0.47845 0.48584 0.49201 0.53554 0.59886 0.88710</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.66644034D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00184949 0.00000124 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000066 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="230">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 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="230">2.39304 2.75433 2.80959 2.80332 2.93036 2.09289 2.13068 2.91084 2.11583 2.08316 2.91334 2.11812 2.08793 2.80114 2.61928 2.83200 2.82118 2.07835 2.08390 2.08962 2.09084 2.08541 2.08936 2.09032 2.69168 2.69171 2.69228 2.68548 2.66597 2.06927 2.66551 2.07054 2.66536 2.07079 2.66449 2.06445 2.67297 2.07046 2.67287 2.07043 2.67344 2.07065 2.67338 2.07006 2.07047 2.07102 1.99931 1.98825 1.98925 2.01370 1.90662 1.98096 1.86822 1.84789 1.83494 1.96354 1.93515 1.88058 1.92327 1.88508 1.87274 1.97734 1.94756 1.87201 1.91518 1.89136 1.85495 2.12341 2.20072 1.95905 2.05724 2.18767 2.03827 2.27521 1.97660 2.02707 1.90673 1.95775 1.92799 1.89056 1.90123 1.87840 1.91833 1.95976 1.92665 1.88323 1.90045 1.87373 2.10385 2.11729 2.06193 2.08657 2.12897 2.06723 2.10986 2.08153 2.09162 2.11001 2.08354 2.08950 2.11111 2.08354 2.08787 2.10564 2.08485 2.09268 2.09966 2.08866 2.09487 2.09494 2.09084 2.09740 2.09861 2.09015 2.09435 2.10120 2.08665 2.09528 2.08500 2.09942 2.09873 2.08698 2.09828 2.09792 -1.18344 2.99481 0.95353 2.76563 0.66069 -1.38058 2.59921 -1.52131 0.52326 -1.35033 0.81234 2.85692 -1.27441 0.89760 2.92246 2.66995 -1.44123 0.58363 0.05716 -3.08191 2.18288 -0.95619 -2.14935 0.99477 -1.04769 1.04880 -3.13877 3.06626 -1.12044 0.97518 1.02562 3.12211 -1.06546 -0.98261 1.11383 -3.07925 3.11109 -1.07566 1.01445 1.09258 -3.09416 -1.00405 -0.22034 3.02628 2.91859 -0.11797 -2.94795 0.08613 0.19497 -3.05413 -2.49545 0.62958 0.64493 -2.51322 -2.39318 0.77981 0.74973 -2.36047 3.10302 -0.01889 -0.02253 3.13875 -3.11135 0.06949 0.01407 -3.08828 -3.13006 0.02917 -0.01875 3.14048 3.10672 -0.02895 -0.00382 -3.13948 0.01497 -3.12533 3.13676 -0.00354 0.02515 -3.12045 -3.13414 0.00345 0.00201 -3.12621 3.10427 -0.02396 0.02002 -3.13320 -3.12753 0.00244 0.00159 3.13345 -3.14129 -0.00944 -0.00874 3.13236 3.13688 -0.00521 -0.01001 3.14132 3.11819 -0.01367 -0.01369 3.12840 3.13959 -0.00151</array>
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                     </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">0.000039 0.000007 0.007241 0.001850</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">-6.623530e-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="46">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 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">6 3 4 5 6 23 24 9 25 26 10 27 28 8 8 11 12 29 30 31 32 33 34 35 13 15 14 16 17 36 18 37 19 38 20 39 21 40 22 41 21 42 22 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.2663 1.4575 1.4868 1.4835 1.5507 1.1075 1.1275 1.5404 1.1196 1.1024 1.5417 1.1209 1.1049 1.4823 1.3861 1.4986 1.4929 1.0998 1.1028 1.1058 1.1064 1.1036 1.1056 1.1062 1.4244 1.4244 1.4247 1.4211 1.4108 1.095 1.4105 1.0957 1.4104 1.0958 1.41 1.0925 1.4145 1.0956 1.4144 1.0956 1.4147 1.0957 1.4147 1.0954 1.0956 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">3 3 4 2 2 2 6 6 23 2 2 2 9 9 25 2 2 2 10 10 27 1 1 3 8 8 11 6 6 7 4 4 4 30 30 31 5 5 5 33 33 34 7 7 13 7 7 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">4 5 5 6 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 3 8 8 11 12 12 7 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 15 15 14 16 16 17 36 36 18 37 37 19 38 38 20 39 39 21 40 40 22 41 41 21 42 42 22 43 43 19 44 44 20 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">114.552 113.9186 113.9757 115.3763 109.2413 113.5009 107.041 105.876 105.134 112.5024 110.8758 107.7492 110.1954 108.0073 107.3 113.2931 111.5868 107.258 109.7317 108.3672 106.2806 121.6626 126.0921 112.2451 117.8713 125.3443 116.7843 130.3601 113.251 116.1425 109.2475 112.1708 110.4659 108.3209 108.9324 107.6242 109.9121 112.2861 110.3887 107.901 108.8876 107.3569 120.542 121.3118 118.1397 119.5517 121.9809 118.4436 120.8861 119.2631 119.8412 120.8949 119.3779 119.7196 120.9577 119.378 119.6264 120.6445 119.4531 119.9015 120.3015 119.6713 120.0272 120.0315 119.7961 120.172 120.2415 119.7565 119.9975 120.39 119.556 120.0506 119.4616 120.2877 120.2483 119.5753 120.2227 120.202</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 23 23 24 24 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 1 1 3 3 11 11 12 12 8 8 12 12 8 8 11 11 7 7 15 15 7 7 13 13 7 7 16 16 7 7 14 14 11 11 36 36 12 12 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">6 23 24 6 23 24 9 25 26 9 25 26 10 27 28 10 27 28 1 8 1 8 1 8 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 7 29 7 29 6 29 6 29 13 15 13 15 14 16 14 16 17 36 17 36 19 38 19 38 18 37 18 37 20 39 20 39 21 40 21 40 22 41 22 41 21 42 21 42 22 43 22 43 19 44 19 44 20 45 20 45 17 44 17 44 18 45 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-67.806 171.5898 54.6334 158.459 37.8548 -79.1016 148.9236 -87.1646 29.9807 -77.368 46.5439 163.6892 -73.0181 51.429 167.4447 152.9767 -82.5763 33.4395 3.2753 -176.5802 125.07 -54.7855 -123.1484 56.9961 -60.0282 60.092 -179.8383 175.6835 -64.1963 55.8734 58.7636 178.8839 -61.0464 -56.2996 63.8175 -176.4281 178.2523 -61.6306 58.1239 62.6004 -177.2825 -57.5281 -12.6247 173.3932 167.2231 -6.759 -168.9054 4.9349 11.1708 -174.989 -142.9785 36.0724 36.9519 -143.9972 -137.1189 44.6798 42.9566 -135.2448 177.7897 -1.0821 -1.2908 179.8374 -178.2671 3.9813 0.806 -176.9456 -179.3392 1.6712 -1.0742 179.9361 178.0018 -1.6585 -0.2187 -179.8791 0.8579 -179.0684 179.7232 -0.203 1.441 -178.7884 -179.5727 0.1978 0.1152 -179.1189 177.8613 -1.3729 1.1472 -179.5193 -179.194 0.1396 0.0912 179.5333 -179.9828 -0.5407 -0.5006 179.471 179.7297 -0.2987 -0.5734 179.9843 178.6589 -0.7834 -0.7845 179.244 179.8853</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.5937"
                                 y3="-0.5275"
                                 z3="1.3055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.6490"
                                 y3="0.8011"
                                 z3="0.0132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.4596"
                                 y3="1.5423"
                                 z3="0.4092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.3626"
                                 y3="-0.0608"
                                 z3="-1.1358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.7478"
                                 y3="1.7167"
                                 z3="-0.3023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.3675"
                                 y3="0.5618"
                                 z3="0.7861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.0874" y3="0.2629" z3="0.2025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.0295" y3="1.0370" z3="0.5245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.5965"
                                 y3="-0.8397"
                                 z3="-1.5587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.1085"
                                 y3="2.5755"
                                 z3="0.8980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.4314"
                                 y3="0.8381"
                                 z3="-0.0360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.8432"
                                 y3="-1.2027"
                                 z3="0.1318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.7886"
                                 y3="1.1974"
                                 z3="-1.3216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.9854"
                                 y3="-1.9562"
                                 z3="1.2776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.2912"
                                 y3="1.0005"
                                 z3="1.0332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.4821"
                                 y3="-1.7587"
                                 z3="-1.0771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.0541"
                                 y3="1.7396"
                                 z3="-1.5464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.7558"
                                 y3="-3.3305"
                                 z3="1.2114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.5566"
                                 y3="1.5428"
                                 z3="0.8084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.2524"
                                 y3="-3.1330"
                                 z3="-1.1432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.9380"
                                 y3="1.9124"
                                 z3="-0.4814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.3893"
                                 y3="-3.9188"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.6202"
                                 y3="2.1421"
                                 z3="1.3109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.1124"
                                 y3="2.2019"
                                 z3="-0.3956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.9906"
                                 y3="0.5183"
                                 z3="-1.9910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.5984"
                                 y3="-0.8075"
                                 z3="-0.9006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.5131"
                                 y3="2.3581"
                                 z3="-1.1611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.6618"
                                 y3="1.1642"
                                 z3="-0.5417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.1520"
                                 y3="2.1178"
                                 z3="0.5630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.0943"
                                 y3="-1.3110"
                                 z3="-0.7042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.3191"
                                 y3="-0.2223"
                                 z3="-2.1012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.3025"
                                 y3="-1.6425"
                                 z3="-2.2447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.2280"
                                 y3="1.9744"
                                 z3="1.8060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.3711"
                                 y3="3.3617"
                                 z3="1.0866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.0632"
                                 y3="3.0815"
                                 z3="0.7138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.1085"
                                 y3="1.0691"
                                 z3="-2.1592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.2702"
                                 y3="-1.5092"
                                 z3="2.2259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.0057"
                                 y3="0.7175"
                                 z3="2.0426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.3701"
                                 y3="-1.1562"
                                 z3="-1.9739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.3510"
                                 y3="2.0276"
                                 z3="-2.5507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.8620"
                                 y3="-3.9424"
                                 z3="2.1025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.2449"
                                 y3="1.6776"
                                 z3="1.6378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.0342"
                                 y3="-3.5909"
                                 z3="-2.0854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.9232"
                                 y3="2.3347"
                                 z3="-0.6563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.2101"
                                 y3="-4.9888"
                                 z3="-0.0503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.22009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23NO/c1-3-21(4-2)16-19(22)15-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15H,3-4,16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,4,5,21,22,17,19,18,20,13,15,14,16,8,3,11,12,6,7,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1/rA:45O1NCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;;s6s7;s4;s5;s7;s7;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 2.767576 0.000000 2.416032 1.456319 0.000000 3.050699 1.464615 2.402574 0.000000 4.191635 1.464659 2.402604 2.402708 0.000000 1.227810 2.420719 1.515294 2.839323 3.734279 0.000000 3.004936 4.770637 3.776347 4.658146 6.034726 2.540957 0.000000 2.385875 3.721349 2.542487 3.932951 4.895731 1.498619 1.349840 0.000000 4.161480 2.461879 3.756713 1.519223 2.852475 4.229507 6.051799 5.409399 0.000000 4.706218 2.462013 2.884978 3.759599 1.519329 4.250011 6.649888 5.376386 4.238055 0.000000 4.457120 6.080712 4.961450 5.965569 7.237663 3.896644 1.481240 2.474438 7.384105 7.793652 0.000000 2.787821 4.920279 4.303541 4.538667 6.322232 2.903233 1.487486 2.415073 5.707880 7.091163 2.591409 0.000000 5.392725 6.586459 5.536987 6.281310 7.622727 4.703143 2.467844 3.323619 7.664574 8.318051 1.381831 3.414298 0.000000 2.948511 5.538869 4.986145 5.321855 6.989697 3.481097 2.467924 3.231122 6.359935 7.603685 3.409483 1.378710 4.466829 0.000000 5.125542 7.017588 5.809873 7.078416 8.180588 4.685830 2.467965 3.301332 8.504122 8.547155 1.381600 3.414574 2.415877 3.757462 0.000000 3.391398 4.980694 4.664685 4.203335 6.326972 3.503891 2.467920 3.253599 5.183501 7.344462 3.409843 1.378756 3.757426 2.415974 4.467392 0.000000 6.720917 7.915231 6.803792 7.643132 8.889418 6.018431 3.747079 4.580358 9.026950 9.519825 2.393150 4.667265 1.394993 5.572327 2.789735 5.021706 0.000000 3.658663 6.156953 5.892920 5.758603 7.619392 4.454131 3.747047 4.480446 6.521093 8.328810 4.662710 2.387615 5.572275 1.394919 5.021710 2.789749 6.647568 0.000000 6.508413 8.277339 7.027547 8.310546 9.372073 6.004816 3.747080 4.564106 9.749806 9.720528 2.392925 4.667429 2.789628 5.021615 1.394941 5.572842 2.415848 6.193347 0.000000 4.024034 5.659976 5.623462 4.744122 7.016317 4.471892 3.747035 4.496644 5.379935 8.092757 4.663000 2.387620 5.021603 2.789699 5.572867 1.394931 6.193361 2.415897 6.648157 0.000000 7.197863 8.672727 7.460203 8.556969 9.689432 6.571910 4.244489 5.086407 9.982050 10.162412 2.763249 5.181433 2.416005 5.803722 2.416097 5.804040 1.394763 6.916962 1.394867 6.917289 0.000000 4.139404 6.211720 6.173037 5.500314 7.631560 4.876305 4.244352 4.996334 6.063995 8.556060 5.176837 2.756865 5.803592 2.415903 5.803944 2.416021 6.916864 1.394720 6.917167 1.394864 7.411233 0.000000 2.860157 2.130900 1.094813 3.374947 2.703712 2.083752 4.301888 2.976673 4.586011 2.559289 5.388248 4.957127 6.089140 5.458711 6.027024 5.526577 7.271344 6.430912 7.219288 6.488537 7.771196 6.892545 0.000000 3.257670 2.119079 1.096961 2.688997 2.681316 2.154349 3.788953 2.606015 4.095715 3.284752 4.757666 4.539276 5.087858 5.448464 5.716968 4.783537 6.289975 6.435563 6.808788 5.883226 7.056863 6.624111 1.781454 0.000000 3.729871 2.128446 2.662986 1.097774 2.715810 3.216929 4.637538 3.964567 2.147082 4.130847 5.772554 4.708093 5.857339 5.710996 6.988513 4.252010 7.163591 6.253330 8.114584 4.956592 8.190550 5.922841 3.698171 2.480130 0.000000 2.440225 2.127530 2.693771 1.094021 3.368897 2.497009 3.993458 3.512684 2.103933 4.580421 5.362315 3.614781 5.763387 4.348297 6.457231 3.228841 7.152659 4.698588 7.722604 3.686986 8.023148 4.406768 3.686644 3.089937 1.760835 0.000000 4.788914 2.133049 2.710763 2.678688 1.097276 4.112552 6.133096 5.022128 3.223502 2.154450 7.197384 6.560552 7.395121 7.402293 8.219801 6.473571 8.598134 8.108652 9.316818 7.270660 9.485986 8.048833 3.120979 2.524629 2.528162 3.708768 0.000000 4.777388 2.119226 3.361734 2.672059 1.094516 4.535080 6.849662 5.791706 2.486919 2.090609 8.115538 6.954915 8.486378 7.565184 9.091937 6.824771 9.784642 8.028778 10.314156 7.335223 10.626345 7.921321 3.693203 3.700866 3.106922 3.660714 1.768775 0.000000 3.255209 4.059998 2.678677 4.470417 4.991760 2.186273 2.108456 1.088401 5.983032 5.290990 2.681809 3.418978 3.369052 4.219323 3.365119 4.222102 4.451852 5.519870 4.448747 5.521965 4.902933 6.067337 2.871417 2.460385 4.353993 4.273664 4.979299 5.994163 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5.131520 5.221169 6.819334 7.937437 3.512554 7.724133 7.539252 6.961394 8.388481 7.601082 8.892725 0.000000 3.164300 5.867883 5.150093 5.904382 7.281109 3.649593 2.695905 3.304124 7.013530 7.689987 3.460404 2.159057 4.713383 1.086367 3.435923 3.404873 5.703950 2.147313 4.703662 3.876013 5.699963 3.395864 5.413357 5.664495 6.328303 5.023291 7.737851 7.928386 4.143759 7.009396 7.987414 7.145559 7.385011 7.539757 8.782923 5.155529 0.000000 4.821600 6.957764 5.763488 7.159834 8.161723 4.552792 2.696758 3.356259 8.554980 8.402530 2.159848 3.466227 3.405184 3.437369 1.086502 4.715151 3.876177 4.705236 2.147012 5.705816 3.395901 5.701627 5.849412 5.860308 7.229469 6.511067 8.335923 9.055590 3.506232 8.790320 9.346475 8.795472 8.332442 7.894486 9.465683 4.310883 2.829090 0.000000 3.873789 4.892111 4.579112 3.979367 6.102516 3.686242 2.695381 3.341876 4.993964 7.224158 3.461452 2.158694 3.437160 3.404533 4.714534 1.086186 4.705345 3.875885 5.705487 2.147476 5.701717 3.396020 5.532684 4.464378 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2.154286 6.470170 3.400144 6.739058 1.086201 7.469999 2.154142 7.587841 7.885583 7.651109 9.073898 8.610259 10.174256 11.134177 5.223658 11.014343 11.366083 10.828191 10.478455 9.777907 11.432315 4.962307 5.128333 2.469751 6.696154 4.297102 7.142140 0.000000 4.828526 6.063049 6.201237 4.943844 7.319022 5.221888 4.619983 5.313482 5.353606 8.524886 5.467656 3.374805 5.610651 3.875771 6.470310 2.154110 6.739358 3.400117 7.470234 1.086072 7.588274 2.154148 7.147695 6.382074 5.063076 3.965626 7.503698 7.527541 6.295868 5.719289 6.267207 4.694680 8.549334 8.786861 9.418348 5.129543 4.962080 6.696543 2.470558 7.142410 4.297119 8.335959 0.000000 8.279169 9.717364 8.487315 9.601793 10.694741 7.640550 5.330559 6.149310 11.025209 11.143260 3.849318 6.240248 3.400264 6.821559 3.400283 6.821918 2.154056 7.892073 2.154077 7.892451 1.086069 8.376305 8.769074 8.040925 9.194377 9.085745 10.448528 11.644545 5.902583 11.605117 11.619608 11.086301 11.425498 10.491189 12.087542 4.290966 6.688277 4.290828 6.690245 2.480902 8.522248 2.480880 8.523243 0.000000 4.999509 6.958421 7.070623 6.182854 8.343141 5.830742 5.330471 6.055847 6.526385 9.295451 6.235956 3.842984 6.821579 3.400158 6.821940 3.400272 7.892149 2.153981 7.892479 2.154115 8.376482 1.086119 7.791867 7.564351 6.658750 5.108224 8.804512 8.519395 7.133251 6.487716 7.582728 6.031308 9.028008 9.592225 10.250263 6.689509 4.290981 6.690102 4.291231 8.522260 2.480821 8.522897 2.481016 9.308083 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3938478 0.1684002 0.1368737</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-9.91690 -9.90719 -9.90709 -9.90657 -9.90653 -9.90641 -9.90572 -9.90488 -9.90260 -9.90142 -9.89551 -9.89508 -9.89361 -9.89327 -9.89290 -9.87532 -9.87009 -0.96185 -0.84934 -0.80442 -0.78497 -0.74256 -0.69352 -0.68793 -0.68713 -0.68273 -0.67491 -0.66238 -0.62505 -0.57962 -0.55817 -0.55772 -0.54730 -0.54390 -0.52590 -0.50213 -0.47949 -0.47493 -0.44838 -0.43455 -0.42933 -0.42176 -0.41801 -0.41346 -0.40116 -0.39748 -0.39572 -0.38882 -0.38784 -0.38385 -0.37208 -0.36919 -0.35977 -0.34481 -0.33644 -0.33245 -0.32439 -0.32141 -0.31642 -0.31345 -0.31002 -0.30810 -0.30424 -0.30090 -0.29025 -0.28928 -0.28008 -0.23959 -0.23410 -0.23299 -0.22165 -0.21843 -0.18540 -0.16068</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.08095 -0.04243 -0.03928 -0.02565 -0.02080 0.00979 0.07748 0.08617 0.08909 0.09231 0.09917 0.10308 0.11146 0.11785 0.12559 0.12998 0.13083 0.13596 0.13828 0.13964 0.14228 0.14429 0.14748 0.15302 0.15989 0.16461 0.17670 0.18044 0.18147 0.18722 0.19009 0.19338 0.20136 0.20628 0.20720 0.20977 0.21283 0.22298 0.22802 0.22969 0.23217 0.23921 0.24178 0.24746 0.25821 0.26449 0.27376 0.27735 0.28045 0.28459 0.29037 0.29390 0.29542 0.30092 0.30452 0.30558 0.31558 0.32053 0.33717 0.34166 0.35045 0.35242 0.35555 0.36096 0.36452 0.36838 0.37044 0.37876 0.38059 0.38423 0.38814 0.39872 0.40443 0.41231 0.41512 0.41906 0.42431 0.42528 0.42792 0.42939 0.44354 0.45751 0.46462 0.46985 0.47718 0.48231 0.48628 0.49616 0.50176 0.50823 0.51453 0.52212 0.52597 0.53204 0.54029 0.54796 0.55790 0.57018 0.57953 0.59923 0.61585 0.62865 0.63241 0.63871 0.64890 0.65876 0.66530 0.68337 0.68969 0.69693 0.72889 0.74443 0.75016 0.76871 0.77183 0.78262 0.80871 0.82928 0.84649 0.86637 0.89468 0.89974 0.91002 0.91360 0.91754 0.92536 0.93194 0.93719 0.94375 0.96344 0.99581 1.00589 1.01691 1.02442 1.03937 1.04430 1.05231 1.07307 1.08639 1.09283 1.09841 1.10394 1.11962 1.12259 1.14188 1.14693 1.15556 1.16750 1.19376 1.20634 1.22070 1.23857 1.25963 1.28329 1.29920 1.32976 1.33694 1.34731 1.35354 1.37279 1.41675 1.49731 1.55351 1.56520 1.74752 22.29572 22.41663 22.48575 22.52748 22.54774 22.55642 22.57281 22.58515 22.59443 22.59990 22.64353 22.66211 22.66307 22.67087 22.68585 22.69620 22.70403 22.76055 22.79739 22.83289 31.55651 41.58267</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="266">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                     <array dataType="xsd:string"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1041</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.1175 -124.3808 -123.4371</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9421 7.3856 1.0755</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.8057 -0.0690 0.8747 -0.9421 7.3856 1.0755</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">80.3447 -54.7125 8.5181 7.3501 52.8447 -5.7230 43.6717 -6.6069 6.2981 -15.4013</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7083.8517 -2718.7190 -917.6620 189.7049 25.6005 40.7921 -28.7185 -38.5037 -31.5732 -1720.7381 -1368.3851 -596.4212 -25.1365 -10.6310 40.0817</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="-1.936316"
                                 y3="-0.910946"
                                 z3="-0.471855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.903656"
                                 y3="1.150651"
                                 z3="-0.388074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.487579"
                                 y3="1.490182"
                                 z3="-0.449938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.431539"
                                 y3="0.478612"
                                 z3="-1.604708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.76415"
                                 y3="2.249303"
                                 z3="0.115058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.514377"
                                 y3="0.282935"
                                 z3="-0.456168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.05859"
                                 y3="-0.026032"
                                 z3="-0.203601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.094131"
                                 y3="0.706962"
                                 z3="-0.438392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.575607"
                                 y3="-0.502562"
                                 z3="-1.286758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.620992"
                                 y3="2.490338"
                                 z3="1.631026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="2.338731"
                                 y3="0.726764"
                                 z3="-0.002511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-1.515334"
                                 z3="-0.134653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.566417"
                                 y3="0.216576"
                                 z3="-0.513722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.915478"
                                 y3="-2.131945"
                                 z3="0.886091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.363531"
                                 y3="1.975154"
                                 z3="0.682906">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.482842"
                                 y3="-2.347681"
                                 z3="-1.083405">
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                           </atom>
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                                 id="a19"
                                 x3="3.566814"
                                 y3="2.694828"
                                 z3="0.836358">
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                                 y3="-3.750394"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="4.774889"
                                 y3="2.184523"
                                 z3="0.305709">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="1.370017"
                                 y3="-4.351945"
                                 z3="0.013603">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.223583"
                                 y3="2.115374"
                                 z3="0.425291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.213238"
                                 y3="2.11216"
                                 z3="-1.34947">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.767329"
                                 y3="1.231427"
                                 z3="-2.362416">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.605968"
                                 y3="-0.095428"
                                 z3="-2.0565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.578332"
                                 y3="3.205553"
                                 z3="-0.439366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.81166"
                                 y3="1.967811"
                                 z3="-0.095324">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.03574"
                                 y3="1.79408"
                                 z3="-0.542824">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.205824"
                                 y3="-1.28176"
                                 z3="-0.599605">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.436872"
                                 y3="0.001087"
                                 z3="-0.809984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.940425"
                                 y3="-0.984774"
                                 z3="-2.213343">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.834092"
                                 y3="1.55799"
                                 z3="2.181609">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.604009"
                                 y3="2.823913"
                                 z3="1.908354">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.327605"
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                                 z3="1.965213">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.568979"
                                 y3="-0.742897"
                                 z3="-1.04141">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
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                                 y3="-1.504698"
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.440184"
                                 y3="2.362358"
                                 z3="1.128225">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.117528"
                                 y3="-1.892187"
                                 z3="-1.874324">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.698418"
                                 y3="0.53733"
                                 z3="-0.783349">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.607746"
                                 y3="-3.991843"
                                 z3="1.773452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.565894"
                                 y3="3.646326"
                                 z3="1.379777">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.10435"
                                 y3="-4.374682"
                                 z3="-1.761487">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.709627"
                                 y3="2.743602"
                                 z3="0.424625">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.455917"
                                 y3="-5.443047"
                                 z3="0.070138">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.22009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23NO/c1-3-21(4-2)16-19(22)15-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15H,3-4,16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,4,5,21,22,17,19,18,20,13,15,14,16,8,3,11,12,6,7,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1/rA:45O1NCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;;s6s7;s4;s5;s7;s7;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.668162 7.275265 9.073664 9.810168 4.378198 8.802427 10.036141 9.584398 9.289431 8.536685 10.213547 0.000000 4.876829 7.153617 6.117420 7.835634 8.250938 4.801807 2.720534 3.937324 8.574166 8.101092 2.763294 2.182164 2.972563 1.095684 3.605663 3.438564 3.929652 2.173129 4.422465 3.914317 4.567893 3.437946 6.013945 6.592132 8.668156 7.206250 8.689981 9.104131 4.614871 7.953049 9.314288 9.220008 7.899767 7.428620 9.114203 2.999183 0.000000 4.967447 5.685422 4.321876 6.744965 6.287532 3.945091 2.761120 2.747499 7.953693 6.083342 2.181999 4.089487 3.438203 4.525847 1.095813 5.290774 3.916111 5.929048 2.172159 6.531080 3.439247 6.806554 3.738758 4.421433 7.210881 6.453436 6.276213 7.364916 2.255618 7.773958 8.448685 8.766000 6.412735 5.124989 6.879885 4.345307 4.021657 0.000000 2.497548 5.079623 4.368803 4.929916 6.534576 2.948476 2.767147 2.969515 5.662766 7.195498 4.049172 2.177096 4.457529 3.436639 5.258460 1.092462 5.845018 3.918616 6.477876 2.171935 6.731111 3.439109 5.077818 4.549974 5.622797 3.928199 6.924220 7.105460 3.922365 5.280937 6.682172 5.902920 7.113388 6.978954 8.280476 3.950309 4.343650 5.435340 0.000000 7.777126 9.629757 8.248008 10.163370 10.639705 7.224693 4.709722 5.805290 11.333068 10.776534 3.454430 5.044809 2.172789 4.921655 3.916467 5.967877 1.095638 5.761841 3.438312 6.658828 2.179954 6.578389 8.167566 8.086710 10.606935 9.412380 10.623056 11.619016 5.805445 11.056462 12.147161 11.824734 10.989381 9.950320 11.688103 2.498017 4.546998 5.011726 6.396718 0.000000 5.931427 8.574135 7.807586 8.997136 9.800358 6.343250 4.694281 5.854157 9.407828 9.710490 5.048927 3.455440 4.884773 2.173905 6.070748 3.921749 5.796017 1.095626 6.819789 3.440210 6.708076 2.181448 7.902997 8.381729 9.938797 8.274106 10.408592 10.483138 6.742199 8.603943 10.218744 9.899910 9.292373 9.222723 10.760333 4.404891 2.498156 6.492718 5.014174 6.050033 0.000000 7.380487 8.071423 6.681418 9.104971 8.540540 6.363352 4.720156 5.034023 10.387046 8.271913 3.455502 5.902603 3.917719 6.029595 2.173505 7.176392 3.438078 7.358528 1.095743 8.318342 2.179945 8.405989 6.064066 6.572733 9.448722 8.788875 8.356553 9.640117 4.425969 10.254122 10.869137 11.168155 8.692747 7.236246 8.920561 5.012728 5.281227 2.496096 7.404856 4.346565 7.708090 0.000000 4.221959 6.962735 6.544836 6.644796 8.432134 5.100738 4.716815 5.254815 6.890616 8.998138 5.840480 3.447712 5.884087 3.914042 7.169335 2.170664 7.207622 3.439167 8.289477 1.095427 8.313267 2.180223 7.233401 6.900731 7.451364 5.671464 9.007523 8.831901 6.288360 6.254125 7.927187 6.945138 8.667918 8.890412 10.093648 5.070703 5.009718 7.451349 2.494944 7.508543 4.348488 9.283663 0.000000 8.521727 9.778199 8.338471 10.587332 10.490003 7.682247 5.449558 6.210982 11.866883 10.403905 3.951331 6.274519 3.443792 6.195117 3.442903 7.450812 2.182755 7.304016 2.182556 8.382325 1.095648 8.327541 7.958045 8.143581 10.946272 10.049695 10.334504 11.559076 5.833570 11.679026 12.513316 12.513327 10.754658 9.431421 11.156799 4.345953 5.501608 4.343793 7.793037 2.515345 7.537057 2.514521 9.320310 0.000000 5.686910 8.509514 7.993204 8.516647 9.892598 6.471979 5.438461 6.362693 8.700108 10.114534 6.233073 3.946040 6.068479 3.440984 7.498596 3.443665 7.205836 2.182250 8.442037 2.182270 8.321713 1.095937 8.413951 8.518165 9.444295 7.664353 10.557937 10.381034 7.400583 7.883125 9.628568 8.932880 9.645571 9.865318 11.206126 5.271810 4.343975 7.876811 4.343417 7.381881 2.516740 9.422519 2.514555 9.232602 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3589887 0.1553270 0.1170764</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= 259 259 259 259 259 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 15931 NPrTT= 80731 LenC2= 13533 LenP2D= 41986.</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= 266 RedAO= T EigKep= 9.20D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 258 258 258 258 258 MxSgAt= 45 MxSgA2= 45.</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">-904.166320823699</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.314915265205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148594441506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.452510081363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137594816159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.879312440076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.573197641287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.307887832143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.428575392067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.580285497601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.272397665459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.591525809806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011240312205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.595561795475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004035985668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.596116258766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000554463292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.596132654223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016395457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.596065940841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000066713383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.596065687205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000253636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.596066865809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001178604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.596066992451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.596067092362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.596067098375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.596067098456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.596067098544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.596067098486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000059</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">-904.596067098</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.014212188884e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.535509982080e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.013680771624e+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=640284364.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234100 IEndB=      234100 NGot=   939524096 MDV=   308756681</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756681 LenY=   308685484</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=  35511 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">4.42658973e-01 9.11337110e-01 -6.81878217e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014351027 -0.039543307 0.020471876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006389429 0.002319545 0.001082139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000368383 -0.013763699 0.003500598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005879427 -0.015618775 0.000740912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011384610 0.000380950 0.017091581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029472164 0.030307549 -0.010713924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011105685 -0.005453916 0.007841443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012417599 0.017957032 0.002156670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004187218 -0.007140895 -0.010378695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004895960 0.011218787 0.002740827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031993750 -0.015118739 0.003360729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017546058 0.032026399 -0.001698111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006114048 0.005189028 -0.021054341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006298615 -0.016098679 0.017661876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013714217 0.001840483 0.018131228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004609706 -0.010269321 -0.019654820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003664985 0.003584650 -0.011952756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002604623 -0.005715049 0.010845445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008426546 0.001759507 0.009482373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004147881 -0.006781338 -0.011039085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012426944 0.005204108 -0.002132911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002389265 -0.012955447 -0.001660378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005303040 0.006426937 0.004350922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007317832 0.011208554 -0.008517614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005651654 0.009184232 -0.012230714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006003824 0.000183497 0.006825840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002942602 0.008640893 -0.012892767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000179294 -0.007525249 -0.004421012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001986844 0.008850995 -0.001445033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001222605 -0.000396674 0.005629459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005708192 0.002864934 -0.001935086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001669447 -0.005199047 -0.004333156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000992753 -0.004818094 0.003356448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004413937 0.004905216 0.003235445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005667505 0.003940233 -0.000754460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005360596 -0.001692965 -0.002667454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000278158 0.004764636 0.003628656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004021534 -0.002209005 0.004222841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000126710 0.005587622 -0.003918687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001908939 0.001933658 -0.006070558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000110513 -0.003722417 0.005461646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004175774 0.000949287 0.004974726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001862186 -0.003144438 -0.005874845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006070605 0.002557891 -0.001089464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001209668 -0.006619569 -0.000357810</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039543307</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010055919</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">-904.636699335729</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.636707523184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008187455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.636707406701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000116484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.636707561180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.636707567625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.636707569803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.636707570003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.636707570046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.636707570093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</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">-904.636707570</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.998461589349e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.416077051209e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.954932437958e+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=640284364.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234100 IEndB=      234100 NGot=   939524096 MDV=   308756681</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756681 LenY=   308685484</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=  35511 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="266">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                     <array dataType="xsd:string" dictRef="x:label" size="266">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="266">-18.739185 -13.981720 -9.976634 -9.937549 -9.926666 -9.924442 -9.917424 -9.916501 -9.915835 -9.915474 -9.915344 -9.914689 -9.913531 -9.907136 -9.907109 -9.906554 -9.906096 -9.904850 -9.903257 -9.902545 -9.879275 -9.868070 -0.933872 -0.831474 -0.795046 -0.775573 -0.738182 -0.690093 -0.683621 -0.678576 -0.677065 -0.672159 -0.657651 -0.620401 -0.582079 -0.556422 -0.551311 -0.546901 -0.540497 -0.524437 -0.497819 -0.475813 -0.469806 -0.445123 -0.430744 -0.423906 -0.413914 -0.411397 -0.406991 -0.402621 -0.394639 -0.385662 -0.381652 -0.380142 -0.378032 -0.370783 -0.364046 -0.359567 -0.336562 -0.332795 -0.332211 -0.323263 -0.321839 -0.318115 -0.311773 -0.310397 -0.305659 -0.302204 -0.297545 -0.297111 -0.287404 -0.280053 -0.264228 -0.236427 -0.232463 -0.224138 -0.206759 -0.184823 -0.153164 -0.102176 -0.048885 -0.045761 -0.030295 -0.024655 0.028622 0.081367 0.087228 0.090850 0.093983 0.098120 0.102814 0.106664 0.115276 0.121560 0.125048 0.127248 0.132086 0.133858 0.137746 0.141250 0.144840 0.147627 0.151138 0.153365 0.158886 0.167150 0.170436 0.175451 0.183940 0.190949 0.192280 0.195247 0.197640 0.201508 0.205110 0.210382 0.217102 0.220593 0.221608 0.224019 0.228882 0.237826 0.239527 0.249462 0.259358 0.266762 0.269914 0.275473 0.284407 0.287412 0.290267 0.297287 0.298725 0.306268 0.310221 0.316407 0.318976 0.323273 0.330188 0.337640 0.341808 0.346606 0.350749 0.353417 0.364190 0.369032 0.371123 0.372587 0.377086 0.379691 0.388978 0.390449 0.395455 0.397809 0.401116 0.404318 0.410601 0.415574 0.417721 0.431051 0.438777 0.442737 0.448253 0.457351 0.460022 0.466395 0.474216 0.477108 0.480219 0.495375 0.498742 0.503982 0.511927 0.520617 0.546864 0.561281 0.573990 0.576724 0.583249 0.597640 0.607437 0.621044 0.622650 0.625997 0.640640 0.648948 0.650300 0.661425 0.677753 0.704809 0.717841 0.729586 0.743242 0.764271 0.791596 0.821591 0.840871 0.850181 0.874269 0.884606 0.896354 0.901698 0.907597 0.919171 0.926318 0.937980 0.944882 0.948134 0.970227 0.986799 0.991058 0.996011 1.014374 1.034626 1.040585 1.057434 1.059978 1.062526 1.083090 1.099511 1.105525 1.109469 1.117103 1.127695 1.134184 1.151287 1.155082 1.174458 1.191300 1.194514 1.198264 1.209491 1.258485 1.276834 1.305406 1.347641 1.358911 1.377040 1.394490 1.425381 1.493210 1.509042 1.545273 1.711394 22.283256 22.414258 22.487026 22.521978 22.546195 22.547535 22.561027 22.564820 22.593674 22.610511 22.629495 22.648349 22.656398 22.667026 22.669404 22.679317 22.687879 22.758738 22.772184 22.780814 31.558303 41.567886</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="266">29.116719 22.049129 15.955909 15.954463 15.953963 15.956119 15.953799 15.955953 15.955125 15.955065 15.959217 15.955623 15.954363 15.955956 15.952994 15.959182 15.954212 15.955815 15.954125 15.955677 15.957174 15.957109 2.614160 1.770266 1.482114 1.496066 1.554851 1.548357 1.600398 1.410943 1.609475 1.620758 1.558809 1.544491 1.520448 1.444865 1.408788 1.483135 1.485243 1.499149 1.369503 1.095037 1.234834 1.303453 1.186298 1.278542 1.296156 1.272695 1.213591 1.307753 1.317429 1.286453 1.180170 1.249253 1.100031 1.180669 1.362485 1.345151 1.291774 1.214360 1.297000 1.271316 1.187515 1.403266 1.391151 1.375446 1.213301 1.222407 1.431804 1.409014 1.322740 1.171908 1.333330 1.127739 1.206445 1.186815 1.391224 2.268271 1.696743 1.634357 1.357355 1.433663 1.451602 1.683105 1.665971 1.168014 1.456344 1.341047 1.238625 1.090150 1.226520 1.282781 1.648207 1.420325 1.130791 1.249832 1.179795 1.125131 1.147766 1.161484 1.215079 1.263289 1.204396 1.194246 1.254782 1.351380 1.272980 1.315268 1.094103 1.175550 1.274067 1.236886 1.044453 1.031717 1.638360 1.365832 1.331078 1.107599 1.221166 1.234991 1.251769 1.274187 1.284661 1.144941 1.212545 1.398366 1.424644 1.423964 1.556382 1.513397 1.595062 1.392251 1.330474 1.337413 1.558773 1.561287 1.533353 1.606490 1.659216 1.708550 1.641548 1.588602 1.721199 1.701734 1.700037 1.699604 1.524067 1.678962 2.074004 1.742648 2.034378 1.735786 1.713432 2.001869 2.053884 1.702438 1.775263 2.256223 1.976772 2.146802 1.975751 1.973593 2.096324 1.939664 2.151533 2.065695 2.438339 1.868635 2.040026 1.779269 1.926303 2.204100 2.201258 2.101922 2.165162 2.061983 2.191035 2.380187 2.312780 2.005829 1.949328 2.865680 2.940183 1.850532 1.958247 2.552066 2.370607 2.027078 2.110321 2.562795 2.617678 2.387196 2.376537 2.277281 2.384911 2.420117 2.617491 2.530817 2.786219 2.851751 3.007546 2.793484 2.829780 3.005405 2.892423 2.799569 2.906282 2.888432 2.883853 2.921527 2.946882 2.836720 2.846612 2.954178 2.774434 2.780126 2.965897 2.871959 2.733082 2.768513 2.556541 2.709056 2.596838 2.578777 2.797332 2.709152 2.790890 2.687601 2.649856 2.730781 2.717396 2.740115 2.671443 2.788232 2.880430 2.769581 2.760745 2.743516 2.847666 2.908601 2.911824 3.023952 3.849024 5.177913 57.410603 57.405735 57.412752 57.402474 57.408148 57.409502 57.405829 57.410678 57.403450 57.402719 57.384005 57.383820 57.387997 57.396585 57.387919 57.400971 57.398549 57.395857 57.380450 57.382324 80.071749 105.844075</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.998461589349D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9890.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-21T22:00:45.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.206948 -0.096831 -0.481942 -0.324182 -0.316165 0.153315 0.312495 -0.454136 -0.677953 -0.676215 0.271623 0.276247 -0.385383 -0.379384 -0.408593 -0.355513 -0.226604 -0.238017 -0.230421 -0.239962 -0.242167 -0.240495 0.237488 0.214105 0.180472 0.233697 0.180660 0.208324 0.219952 0.250083 0.198213 0.200782 0.236545 0.202510 0.207776 0.263010 0.253937 0.247627 0.256663 0.230206 0.227328 0.228490 0.228511 0.232190 0.228665</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">8.08708917e-01 9.23581337e-01 -1.09952553e-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">2.0555 2.3475 -0.2795</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1327</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.9438 -118.4564 -129.7585</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.2920 4.5602 3.7655</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.1091 4.5965 -6.7056 -6.2920 4.5602 3.7655</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">89.8679 -25.9511 50.6420 34.9306 44.0156 13.3752 7.9863 -6.8604 28.9882 -1.2782</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7867.0018 -3261.4745 -769.3836 440.1062 -309.1515 384.4342 -114.0850 -269.9899 -167.1466 -1909.4510 -1541.8486 -702.2458 -33.8088 -18.9495 126.7297</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">-904.6367076</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.704E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.58E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.5680547,3.4174062,-4.9854609,-4.677943,3.3904233,2.7995733</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H23N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8087089 0.9235813 -0.1099526</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="-1.93631615"
                        y3="-0.91094564"
                        z3="-0.47185485">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013022 -0.000009116 0.000004338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000013455 0.000005527 0.000004540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000015986 -0.000037026 0.000017881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006550 -0.000005023 0.000003862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001720 -0.000022779 -0.000002910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000015837 0.000004820 0.000005039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000029369 0.000010090 0.000001087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000013984 -0.000001966 -0.000010036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000007073 -0.000006152 -0.000002370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004208 -0.000000630 -0.000011250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002983 -0.000022469 -0.000011610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003974 -0.000012760 0.000023810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000015699 -0.000000222 0.000010151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000014485 0.000027472 -0.000011763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000011185 0.000017555 0.000011902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000008490 0.000000535 0.000004613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000017095 0.000005930 0.000001511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000009010 -0.000018302 0.000002540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002748 0.000009945 0.000001789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011885 0.000006404 -0.000017537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005228 -0.000002989 -0.000002385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000009697 0.000007198 0.000014375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001255 0.000005367 0.000001850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000012008 0.000016608 -0.000021180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003396 0.000004124 -0.000010307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001951 -0.000001527 -0.000003253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001399 0.000007818 -0.000004551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003449 -0.000002431 -0.000003699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004182 0.000011791 -0.000005372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000280 -0.000007580 0.000000018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003116 -0.000003729 0.000002044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002335 -0.000008641 -0.000007975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000005240 -0.000004699 0.000003813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000753 0.000004068 -0.000002496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000010969 0.000002217 -0.000003378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000005071 0.000003543 -0.000000041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000052 0.000001403 0.000005503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000003862 0.000000216 -0.000004204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000005467 0.000004361 -0.000003500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000001872 0.000004674 0.000000628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000001535 -0.000000861 0.000004801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000001813 0.000005671 0.000001091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000004745 -0.000002492 0.000002747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000002655 0.000007048 0.000003180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000006760 -0.000002991 0.000006701</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.90365589"
                        y3="1.15065133"
                        z3="-0.38807384"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.4875789"
                        y3="1.49018209"
                        z3="-0.4499381"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.43153858"
                        y3="0.47861171"
                        z3="-1.60470764"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.76415008"
                        y3="2.24930311"
                        z3="0.11505839"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.51437746"
                        y3="0.28293455"
                        z3="-0.45616759"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.05859027"
                        y3="-0.02603181"
                        z3="-0.20360091"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.09413084"
                        y3="0.70696195"
                        z3="-0.43839236"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.57560688"
                        y3="-0.50256222"
                        z3="-1.28675788"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.62099249"
                        y3="2.49033771"
                        z3="1.63102597"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.33873093"
                        y3="0.72676379"
                        z3="-0.0025112"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.13597767"
                        y3="-1.51533356"
                        z3="-0.13465345"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.56641664"
                        y3="0.21657627"
                        z3="-0.5137221"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.91547828"
                        y3="-2.13194464"
                        z3="0.88609095"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.36353076"
                        y3="1.97515373"
                        z3="0.6829055"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.48284222"
                        y3="-2.34768107"
                        z3="-1.08340477"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.76809104"
                        y3="0.94136537"
                        z3="-0.36901926"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.01956805"
                        y3="-3.53616984"
                        z3="0.96921051"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.56681362"
                        y3="2.6948282"
                        z3="0.83635845"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.60909704"
                        y3="-3.75039449"
                        z3="-1.01619793"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.77488926"
                        y3="2.1845233"
                        z3="0.30570908"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.37001718"
                        y3="-4.35194485"
                        z3="0.01360254"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.22358289"
                        y3="2.11537364"
                        z3="0.42529051"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.21323759"
                        y3="2.11215982"
                        z3="-1.34947048"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.76732857"
                        y3="1.23142693"
                        z3="-2.36241637"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.60596812"
                        y3="-0.09542762"
                        z3="-2.05649991"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.57833182"
                        y3="3.20555288"
                        z3="-0.43936603"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.81165972"
                        y3="1.96781106"
                        z3="-0.09532437"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.03573989"
                        y3="1.79408003"
                        z3="-0.54282442"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.20582424"
                        y3="-1.2817599"
                        z3="-0.59960549"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.43687203"
                        y3="0.00108661"
                        z3="-0.80998367"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.94042459"
                        y3="-0.98477401"
                        z3="-2.21334252"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.83409227"
                        y3="1.55799017"
                        z3="2.18160851"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.60400862"
                        y3="2.82391291"
                        z3="1.9083542"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.32760464"
                        y3="3.27301824"
                        z3="1.96521279"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.56897858"
                        y3="-0.74289701"
                        z3="-1.04141007"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.42651408"
                        y3="-1.50469834"
                        z3="1.62496062"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.44018418"
                        y3="2.36235849"
                        z3="1.12822545"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.11752771"
                        y3="-1.89218656"
                        z3="-1.87432438"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.6984179"
                        y3="0.53733043"
                        z3="-0.78334944"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.60774587"
                        y3="-3.99184271"
                        z3="1.77345208"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.56589376"
                        y3="3.64632633"
                        z3="1.37977701"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.10434955"
                        y3="-4.37468184"
                        z3="-1.76148653"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.70962658"
                        y3="2.74360243"
                        z3="0.42462451"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.45591672"
                        y3="-5.443047"
                        z3="0.07013848"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.22009999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H23NO/c1-3-21(4-2)16-19(22)15-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15H,3-4,16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,4,5,21,22,17,19,18,20,13,15,14,16,8,3,11,12,6,7,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1/rA:45O1NCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;;s6s7;s4;s5;s7;s7;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000015837</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Apr-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">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H23NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.93632"
                        y3="-0.91095"
                        z3="-0.47186"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.90366"
                        y3="1.15065"
                        z3="-0.38807"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.48758"
                        y3="1.49018"
                        z3="-0.44994"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.43154"
                        y3="0.47861"
                        z3="-1.60471"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.76415"
                        y3="2.2493"
                        z3="0.11506"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.51438"
                        y3="0.28294"
                        z3="-0.45617"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.05859"
                        y3="-0.02603"
                        z3="-0.2036"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.09413"
                        y3="0.70696"
                        z3="-0.43839"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.57561"
                        y3="-0.50256"
                        z3="-1.28676"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.62099"
                        y3="2.49034"
                        z3="1.63103"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.33873"
                        y3="0.72676"
                        z3="-0.00251"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.13598"
                        y3="-1.51533"
                        z3="-0.13465"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.56642"
                        y3="0.21658"
                        z3="-0.51372"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.91548"
                        y3="-2.13194"
                        z3="0.88609"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.36353"
                        y3="1.97515"
                        z3="0.68291"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.48284"
                        y3="-2.34768"
                        z3="-1.0834"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.76809"
                        y3="0.94137"
                        z3="-0.36902"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.01957"
                        y3="-3.53617"
                        z3="0.96921"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.56681"
                        y3="2.69483"
                        z3="0.83636"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.6091"
                        y3="-3.75039"
                        z3="-1.0162"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.77489"
                        y3="2.18452"
                        z3="0.30571"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.37002"
                        y3="-4.35194"
                        z3="0.0136"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.22358"
                        y3="2.11537"
                        z3="0.42529"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.21324"
                        y3="2.11216"
                        z3="-1.34947"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.76733"
                        y3="1.23143"
                        z3="-2.36242"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.60597"
                        y3="-0.09543"
                        z3="-2.0565"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.57833"
                        y3="3.20555"
                        z3="-0.43937"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.81166"
                        y3="1.96781"
                        z3="-0.09532"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.03574"
                        y3="1.79408"
                        z3="-0.54282"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.20582"
                        y3="-1.28176"
                        z3="-0.59961"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.43687"
                        y3="0.00109"
                        z3="-0.80998"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.94043"
                        y3="-0.98477"
                        z3="-2.21334"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.83409"
                        y3="1.55799"
                        z3="2.18161"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.60401"
                        y3="2.82391"
                        z3="1.90835"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.32761"
                        y3="3.27302"
                        z3="1.96521"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.56898"
                        y3="-0.7429"
                        z3="-1.04141"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.42651"
                        y3="-1.5047"
                        z3="1.62496"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.44018"
                        y3="2.36236"
                        z3="1.12823"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.11753"
                        y3="-1.89219"
                        z3="-1.87432"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.69842"
                        y3="0.53733"
                        z3="-0.78335"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.60775"
                        y3="-3.99184"
                        z3="1.77345"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.56589"
                        y3="3.64633"
                        z3="1.37978"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.10435"
                        y3="-4.37468"
                        z3="-1.76149"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.70963"
                        y3="2.7436"
                        z3="0.42463"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.45592"
                        y3="-5.44305"
                        z3="0.07014"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
               </bondArray>
               <formula concise="C 20 H 23 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.22009999999983</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/C20H23NO/c1-3-21(4-2)16-19(22)15-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15H,3-4,16H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,4,5,21,22,17,19,18,20,13,15,14,16,8,3,11,12,6,7,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1/rA:45O1NCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;;s6s7;s4;s5;s7;s7;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31193.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=000015837-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">000015837</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000132 0.000039 0.088811 0.025704</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.240747e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1656.6617150936</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">620</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="-1.936316"
                                 y3="-0.910946"
                                 z3="-0.471855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.903656"
                                 y3="1.150651"
                                 z3="-0.388074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.487579"
                                 y3="1.490182"
                                 z3="-0.449938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.431539"
                                 y3="0.478612"
                                 z3="-1.604708">
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.22009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23NO/c1-3-21(4-2)16-19(22)15-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15H,3-4,16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,4,5,21,22,17,19,18,20,13,15,14,16,8,3,11,12,6,7,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1/rA:45O1NCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;;s6s7;s4;s5;s7;s7;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.334613 9.556053 9.541164 6.614481 4.353944 5.142395 10.811528 9.493817 2.855683 5.208122 2.450446 5.210084 2.449645 6.394699 1.414477 6.384227 1.414724 7.370516 0.000000 4.796664 7.632269 7.016150 7.720833 9.011924 5.479282 4.342544 5.285884 8.046762 9.237158 5.170295 2.850108 5.096433 2.446868 6.439505 2.451037 6.301780 1.414423 7.426968 1.414692 7.375899 0.000000 3.169544 2.101166 1.107513 3.416863 2.562940 2.153550 3.969104 2.695207 4.584841 2.709606 4.788106 4.978175 6.165329 5.948435 4.596481 5.433209 7.133914 7.088027 5.833819 6.671522 6.999835 7.410105 0.000000 3.160073 2.169400 1.127509 2.766674 2.944623 2.152315 4.073050 2.700974 4.259839 3.850150 4.945103 5.084461 6.139717 6.329017 5.009605 5.218220 7.146398 7.429439 6.206960 6.515074 7.181836 7.515473 1.774794 0.000000 4.022265 2.156498 2.986936 1.119646 2.678425 3.887816 6.339008 5.080916 2.194783 4.189732 7.504660 6.881617 8.596448 8.156285 7.789498 6.481526 9.745871 8.938215 9.046084 7.452302 9.953954 8.630558 3.875992 2.885330 0.000000 2.442111 2.103563 2.519126 1.102364 3.399237 2.660634 5.019577 3.949063 2.153541 4.616742 6.343053 5.309961 7.343066 6.579712 6.886695 4.768430 8.605080 7.255363 8.222102 5.675190 9.000943 6.867583 3.599711 2.704262 1.789661 0.000000 4.891510 2.163433 2.704414 2.969137 1.120861 4.234359 6.501816 5.133324 3.932270 2.190862 7.360774 7.418421 8.676200 8.509717 7.138826 7.541132 9.617022 9.537673 8.260249 8.696399 9.438240 9.628282 2.735135 2.759976 2.762429 3.802248 0.000000 4.842242 2.096171 3.376891 2.529958 1.104887 4.629866 7.154542 5.864944 2.752813 2.161252 8.244858 7.771970 9.549356 8.802263 8.212152 7.695488 10.632950 9.630949 9.452638 8.647080 10.596358 9.567009 3.628651 3.813445 2.602421 3.601145 1.780862 0.000000 3.348314 3.994595 2.543250 4.776467 4.866105 2.166548 2.115207 1.099817 6.108618 5.186092 2.595163 3.511317 3.867175 4.581363 2.637008 4.200751 4.811702 5.885014 3.896405 5.594105 4.830320 6.313757 2.478914 2.410343 5.166911 4.373042 4.826243 5.867071 0.000000 3.292948 2.767130 3.885218 2.169944 3.629632 4.011935 6.401293 5.487295 1.102755 4.421139 7.830134 6.363112 8.899697 7.324142 8.339512 5.807854 10.221274 7.729802 9.738297 6.330956 10.604213 7.283114 4.635158 4.586563 3.100950 2.467684 4.533806 3.343807 6.077665 0.000000 4.604470 2.813661 4.236030 2.209293 2.950962 4.943236 7.519999 6.392707 1.105782 3.930944 8.842501 7.752655 10.009995 8.785684 9.141813 7.312586 11.252989 9.337510 10.490015 7.985099 11.476748 8.976341 4.873184 4.752553 2.590590 3.094695 3.722920 2.183949 6.721674 1.790373 0.000000 4.367049 3.469881 4.599690 2.188303 4.155036 4.927946 7.344689 6.339683 1.106427 5.347568 8.738510 7.394452 9.732009 8.522776 9.279284 6.662780 11.035572 8.944258 10.640852 7.209580 11.454607 8.351029 5.512551 4.922316 2.511956 2.503043 4.749856 3.635979 6.799060 1.797774 1.785441 0.000000 4.640433 2.763134 3.526437 3.957689 2.180238 4.427656 6.551492 5.482325 4.101864 1.103552 7.543919 7.102966 8.923719 7.800685 7.363825 7.361003 9.954288 8.625139 8.583550 8.248225 9.810406 8.838470 3.195323 4.432212 4.556234 4.712075 3.106346 2.511576 5.585117 3.992182 3.733963 5.196655 0.000000 4.732417 2.857127 2.930323 4.304282 2.211790 4.051431 5.858530 4.723128 5.016112 1.105639 6.585256 6.743176 8.004978 7.488010 6.150906 7.238671 8.878202 8.541502 7.251658 8.338152 8.554719 8.934425 2.146411 3.613067 4.704126 4.923680 2.570359 3.101832 4.507394 5.070722 4.835579 6.078924 1.786150 0.000000 5.911488 3.474195 4.132458 4.621253 2.188275 5.417046 7.508060 6.304856 4.989171 1.106151 8.314328 8.313583 9.725769 9.101669 7.904577 8.639886 10.621126 10.066678 8.984392 9.667552 10.295589 10.334746 3.653280 4.694038 4.817715 5.521290 2.519516 2.486702 6.102702 5.228683 4.431447 5.997055 1.797694 1.782053 0.000000 5.537229 7.736449 6.482158 8.112809 8.929262 5.218750 2.741874 3.985486 9.151033 9.201704 2.180074 2.708941 1.095011 2.894612 3.437175 3.478698 2.174102 3.774340 3.917138 4.219784 3.440746 4.355883 6.623798 6.456027 8.668163 7.275266 9.073665 9.810168 4.378198 8.802428 10.036141 9.584399 9.289431 8.536685 10.213548 0.000000 4.876829 7.153617 6.117420 7.835635 8.250938 4.801807 2.720535 3.937324 8.574166 8.101092 2.763294 2.182164 2.972563 1.095685 3.605663 3.438565 3.929652 2.173129 4.422465 3.914317 4.567893 3.437946 6.013945 6.592132 8.668156 7.206250 8.689981 9.104131 4.614870 7.953048 9.314288 9.220009 7.899767 7.428620 9.114203 2.999183 0.000000 4.967447 5.685422 4.321876 6.744965 6.287531 3.945090 2.761120 2.747498 7.953693 6.083341 2.181999 4.089486 3.438203 4.525847 1.095813 5.290773 3.916111 5.929047 2.172160 6.531079 3.439246 6.806553 3.738757 4.421432 7.210880 6.453436 6.276213 7.364916 2.255617 7.773957 8.448684 8.766000 6.412735 5.124989 6.879885 4.345307 4.021656 0.000000 2.497547 5.079623 4.368803 4.929916 6.534575 2.948476 2.767147 2.969516 5.662766 7.195498 4.049172 2.177097 4.457530 3.436639 5.258460 1.092461 5.845018 3.918616 6.477876 2.171934 6.731111 3.439109 5.077819 4.549974 5.622797 3.928199 6.924221 7.105460 3.922365 5.280936 6.682171 5.902920 7.113388 6.978954 8.280476 3.950310 4.343650 5.435340 0.000000 7.777126 9.629758 8.248008 10.163371 10.639705 7.224692 4.709723 5.805290 11.333068 10.776533 3.454430 5.044809 2.172789 4.921656 3.916467 5.967877 1.095638 5.761841 3.438311 6.658828 2.179954 6.578389 8.167566 8.086710 10.606936 9.412380 10.623056 11.619017 5.805445 11.056462 12.147161 11.824735 10.989381 9.950320 11.688104 2.498017 4.546998 5.011726 6.396718 0.000000 5.931427 8.574135 7.807586 8.997137 9.800358 6.343251 4.694282 5.854158 9.407828 9.710490 5.048927 3.455440 4.884773 2.173905 6.070748 3.921749 5.796017 1.095625 6.819789 3.440210 6.708075 2.181448 7.902998 8.381729 9.938797 8.274106 10.408592 10.483139 6.742200 8.603942 10.218745 9.899910 9.292373 9.222723 10.760333 4.404891 2.498156 6.492718 5.014174 6.050032 0.000000 7.380487 8.071423 6.681418 9.104971 8.540540 6.363352 4.720156 5.034022 10.387046 8.271913 3.455502 5.902603 3.917719 6.029595 2.173505 7.176392 3.438078 7.358528 1.095743 8.318342 2.179945 8.405989 6.064066 6.572733 9.448722 8.788875 8.356553 9.640117 4.425968 10.254122 10.869137 11.168156 8.692747 7.236247 8.920562 5.012727 5.281226 2.496096 7.404856 4.346565 7.708090 0.000000 4.221959 6.962735 6.544837 6.644797 8.432134 5.100738 4.716815 5.254815 6.890616 8.998139 5.840480 3.447712 5.884087 3.914042 7.169336 2.170665 7.207621 3.439168 8.289477 1.095427 8.313267 2.180223 7.233401 6.900731 7.451364 5.671464 9.007523 8.831902 6.288360 6.254125 7.927187 6.945139 8.667919 8.890412 10.093649 5.070703 5.009719 7.451349 2.494944 7.508543 4.348488 9.283663 0.000000 8.521728 9.778199 8.338472 10.587333 10.490003 7.682247 5.449558 6.210983 11.866883 10.403905 3.951331 6.274519 3.443792 6.195117 3.442903 7.450812 2.182755 7.304016 2.182556 8.382324 1.095648 8.327541 7.958046 8.143582 10.946272 10.049696 10.334504 11.559077 5.833570 11.679026 12.513316 12.513328 10.754658 9.431422 11.156800 4.345953 5.501608 4.343794 7.793038 2.515345 7.537056 2.514521 9.320310 0.000000 5.686910 8.509514 7.993204 8.516648 9.892598 6.471979 5.438461 6.362693 8.700109 10.114534 6.233074 3.946040 6.068479 3.440984 7.498597 3.443665 7.205836 2.182250 8.442037 2.182270 8.321712 1.095937 8.413952 8.518165 9.444295 7.664352 10.557937 10.381034 7.400583 7.883125 9.628568 8.932881 9.645571 9.865319 11.206126 5.271810 4.343976 7.876810 4.343417 7.381881 2.516740 9.422519 2.514555 9.232602 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H23NO</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="1.585914"
                                 y3="1.192657"
                                 z3="-0.048153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.845441"
                                 y3="-0.545405"
                                 z3="-0.084306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.507954"
                                 y3="-1.076222"
                                 z3="-0.316136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.337303"
                                 y3="0.374332"
                                 z3="-1.143859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.834946"
                                 y3="-1.569109"
                                 z3="0.332271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.358267"
                                 y3="-0.038634"
                                 z3="-0.237177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.242003"
                                 y3="-0.153798"
                                 z3="-0.168303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.024937"
                                 y3="-0.66477"
                                 z3="-0.402701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.288701"
                                 y3="1.453215"
                                 z3="-0.592916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.634648"
                                 y3="-2.056574"
                                 z3="1.781067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.396999"
                                 y3="-1.10854"
                                 z3="-0.18707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.558563"
                                 y3="1.279841"
                                 z3="0.102314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.654571"
                                 y3="-0.712764"
                                 z3="-0.72625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.48985"
                                 y3="1.612325"
                                 z3="1.127939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.267758"
                                 y3="-2.436632"
                                 z3="0.311285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.985897"
                                 y3="2.333895"
                                 z3="-0.659619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.733066"
                                 y3="-1.620001"
                                 z3="-0.789871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.820156"
                                 y3="2.956728"
                                 z3="1.398253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.349211"
                                 y3="-3.340439"
                                 z3="0.256873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.336779"
                                 y3="3.675981"
                                 z3="-0.407138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.58623"
                                 y3="-2.938702"
                                 z3="-0.299758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.247956"
                                 y3="3.995102"
                                 z3="0.626917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.290617"
                                 y3="-1.859354"
                                 z3="0.436229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.393969"
                                 y3="-1.587503"
                                 z3="-1.314573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.836078"
                                 y3="-0.19662"
                                 z3="-1.967779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.461997"
                                 y3="0.882644"
                                 z3="-1.580509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.838946"
                                 y3="-2.446601"
                                 z3="-0.365096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.835978"
                                 y3="-1.107804"
                                 z3="0.255403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.07587"
                                 y3="-1.730446"
                                 z3="-0.669797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.756788"
                                 y3="2.055692"
                                 z3="0.162173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.186421"
                                 y3="1.015147"
                                 z3="-0.11863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.631323"
                                 y3="2.119268"
                                 z3="-1.407265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.661561"
                                 y3="-1.197843"
                                 z3="2.473658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.667641"
                                 y3="-2.574482"
                                 z3="1.919293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.433349"
                                 y3="-2.768395"
                                 z3="2.062062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.775147"
                                 y3="0.30492"
                                 z3="-1.112036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.941504"
                                 y3="0.81159"
                                 z3="1.724058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.325291"
                                 y3="-2.74697"
                                 z3="0.776313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.271391"
                                 y3="2.097517"
                                 z3="-1.451502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.687068"
                                 y3="-1.298959"
                                 z3="-1.222577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.523533"
                                 y3="3.193047"
                                 z3="2.20436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.232526"
                                 y3="-4.352965"
                                 z3="0.659151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.89044"
                                 y3="4.473876"
                                 z3="-1.01055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.426306"
                                 y3="-3.640775"
                                 z3="-0.342315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.509037"
                                 y3="5.040208"
                                 z3="0.828579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.22009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23NO/c1-3-21(4-2)16-19(22)15-20(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-15H,3-4,16H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,4,5,21,22,17,19,18,20,13,15,14,16,8,3,11,12,6,7,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1/rA:45O1NCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;;s6s7;s4;s5;s7;s7;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3589887 0.1553270 0.1170764</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= 15931 NPrTT= 80731 LenC2= 13533 LenP2D= 41986.</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= 266 RedAO= T EigKep= 9.20D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</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= 258 258 258 258 258 MxSgAt= 45 MxSgA2= 45.</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">-904.242471376197</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.325343399742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082872023545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.151933895640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.173409504102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.413020296850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.261086401210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.562333764428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149313467578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.624583064044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062249299616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.633142519183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008559455139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.636123027637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002980508454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.636469911952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000346884314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.636506809615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036897663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.636510651027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003841412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.636626652205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116001178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.636626918678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.636626987346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.636627145671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.636627175075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.636627176444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.636627176599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-904.636627176599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-904.636627177</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.998466378501e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.416078017176e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.954933037055e+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=640284808.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234544 IEndB=      234544 NGot=   939524096 MDV=   308756237</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   308756237 LenY=   308685040</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=  35511 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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 939523376 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=640063473.</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= 35511 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.17D+03 2.21D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 2.70D+02 3.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 6.77D-01 4.89D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 2.54D-04 1.13D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 3.39D-08 1.36D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 2.92D-12 8.55D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.62D-15 2.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 628 with 138 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 258.32 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">347.910 3.721 275.950 -11.414 -5.913 151.098</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">615.336 5.527 517.067 -37.155 -17.544 272.438</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">PT4518.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-21T22:19:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-18.73917 -13.98170 -9.97663 -9.93754 -9.92665 -9.92444 -9.91742 -9.91649 -9.91582 -9.91546 -9.91535 -9.91468 -9.91353 -9.90712 -9.90710 -9.90656 -9.90609 -9.90484 -9.90326 -9.90254 -9.87927 -9.86807 -0.93387 -0.83147 -0.79504 -0.77557 -0.73818 -0.69009 -0.68362 -0.67858 -0.67706 -0.67216 -0.65765 -0.62040 -0.58208 -0.55642 -0.55131 -0.54690 -0.54049 -0.52443 -0.49782 -0.47581 -0.46980 -0.44512 -0.43074 -0.42390 -0.41391 -0.41139 -0.40699 -0.40262 -0.39463 -0.38566 -0.38165 -0.38014 -0.37803 -0.37078 -0.36404 -0.35956 -0.33655 -0.33279 -0.33221 -0.32326 -0.32183 -0.31811 -0.31177 -0.31039 -0.30566 -0.30221 -0.29754 -0.29711 -0.28740 -0.28006 -0.26422 -0.23643 -0.23246 -0.22414 -0.20675 -0.18482 -0.15315</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.10217 -0.04888 -0.04576 -0.03029 -0.02465 0.02863 0.08137 0.08723 0.09086 0.09400 0.09813 0.10281 0.10667 0.11528 0.12157 0.12505 0.12724 0.13209 0.13385 0.13773 0.14125 0.14484 0.14762 0.15115 0.15337 0.15888 0.16715 0.17044 0.17546 0.18395 0.19096 0.19229 0.19524 0.19763 0.20151 0.20512 0.21038 0.21710 0.22059 0.22161 0.22401 0.22888 0.23782 0.23954 0.24947 0.25939 0.26678 0.26990 0.27553 0.28440 0.28744 0.29025 0.29733 0.29876 0.30629 0.31025 0.31641 0.31900 0.32327 0.33016 0.33765 0.34182 0.34658 0.35076 0.35343 0.36418 0.36906 0.37116 0.37263 0.37712 0.37972 0.38900 0.39045 0.39547 0.39781 0.40112 0.40431 0.41064 0.41557 0.41776 0.43106 0.43880 0.44274 0.44827 0.45736 0.46003 0.46640 0.47422 0.47711 0.48021 0.49543 0.49876 0.50400 0.51195 0.52060 0.54690 0.56127 0.57402 0.57671 0.58325 0.59771 0.60743 0.62105 0.62267 0.62606 0.64067 0.64898 0.65030 0.66138 0.67770 0.70481 0.71787 0.72961 0.74325 0.76428 0.79161 0.82161 0.84087 0.85020 0.87428 0.88463 0.89636 0.90170 0.90759 0.91916 0.92634 0.93798 0.94490 0.94814 0.97022 0.98681 0.99106 0.99599 1.01437 1.03462 1.04057 1.05742 1.05994 1.06251 1.08307 1.09951 1.10553 1.10948 1.11713 1.12769 1.13417 1.15129 1.15511 1.17444 1.19130 1.19451 1.19825 1.20949 1.25851 1.27682 1.30539 1.34765 1.35891 1.37704 1.39449 1.42535 1.49321 1.50905 1.54528 1.71143 22.28327 22.41427 22.48704 22.52198 22.54621 22.54754 22.56103 22.56482 22.59368 22.61052 22.62950 22.64835 22.65640 22.66703 22.66941 22.67932 22.68788 22.75875 22.77219 22.78082 31.55832 41.56790</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.206991 -0.096921 -0.481955 -0.324023 -0.316087 0.153369 0.312464 -0.454063 -0.677869 -0.676248 0.271747 0.276245 -0.385443 -0.379496 -0.408633 -0.355467 -0.226654 -0.238014 -0.230449 -0.239897 -0.242170 -0.240473 0.237494 0.214063 0.180499 0.233626 0.180647 0.208293 0.219918 0.250053 0.198203 0.200763 0.236535 0.202523 0.207788 0.263014 0.253904 0.247615 0.256682 0.230229 0.227324 0.228505 0.228497 0.232197 0.228660</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.206991 -0.096921 -0.030398 0.090101 0.072853 0.153369 0.312464 -0.234146 -0.028850 -0.029403 0.271747 0.276245 -0.122429 -0.125592 -0.161018 -0.098786 0.003576 -0.010690 -0.001944 -0.011400 -0.009973 -0.011814</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.43072083e-01 -1.00470158e+00 -3.08534854e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.47910261e+02 3.72139145e+00 2.75950253e+02 -1.14137052e+01 -5.91276888e+00 1.51097557e+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">-9.7288 -7.6077 -4.4407 -0.0008 -0.0006 -0.0005 14.0210 22.4607 28.5690</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">13.2398 22.1084 28.4597 46.7094 59.6469 61.2273 69.4570 75.4755 85.8068 102.1498 151.3734 178.7656 196.9661 209.8195 222.0017 240.3099 257.8609 272.8035 287.7484 297.8770 305.1689 356.5252 403.4407 409.3249 418.0404 446.2159 453.7219 486.7473 540.0048 572.3142 604.9320 614.1331 615.6495 657.8745 697.8315 701.8380 705.2255 728.4982 755.5853 773.0814 781.1106 790.0687 801.0958 846.1527 847.1027 854.7301 867.3382 910.9586 923.0817 930.4396 962.7464 972.3225 973.3184 980.5605 987.8373 989.9632 993.7972 997.7234 1001.9451 1025.4864 1030.7877 1053.8349 1075.6258 1084.2569 1085.7228 1087.6598 1101.4138 1106.7977 1159.2066 1167.9645 1173.3435 1173.9268 1193.0014 1196.0185 1224.8440 1247.2140 1262.6459 1280.0324 1300.1340 1314.2694 1322.5065 1335.4543 1367.2367 1369.8932 1373.3886 1377.8825 1385.7018 1386.7958 1391.0170 1430.6374 1432.2389 1434.3904 1462.5318 1463.4885 1468.4118 1476.9747 1477.8625 1483.3850 1485.1688 1488.8676 1546.6365 1578.2404 1581.8905 1604.8957 1608.3452 1609.9082 2774.3273 2843.8272 2862.1143 2981.5615 2981.7378 3009.8109 3035.9414 3057.8760 3071.6338 3077.6537 3092.7001 3094.3356 3102.2594 3124.6109 3125.0606 3132.1743 3134.4404 3144.3583 3147.1483 3153.8438 3161.2296 3167.1741 3182.5225</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">3.5370 4.3272 4.3314 3.0626 2.4509 3.4343 4.0533 3.5784 3.3643 5.2577 2.4016 2.3330 2.1730 2.1143 2.4209 2.5254 3.3665 1.9969 4.0686 4.5325 2.8849 2.9100 2.8358 2.8635 2.9333 3.7271 3.0916 3.1761 2.9320 5.7882 5.0747 5.8695 6.3998 3.7881 1.5982 2.0832 3.2359 4.8700 2.1873 1.8640 2.1804 1.1565 1.4210 1.2639 2.7313 1.2696 1.6389 1.9998 1.5057 1.4436 4.5076 1.6649 1.7547 1.4664 5.0206 5.1279 1.3690 1.3808 2.2361 2.4834 2.0418 2.8640 1.8404 2.4176 1.6241 1.6084 2.0321 1.7640 1.8532 2.2090 1.0540 1.0638 1.1239 1.1176 2.1564 1.4541 2.5288 1.3315 1.3244 1.3896 1.3434 1.4764 2.0892 1.7576 1.3318 7.2205 1.2450 1.2560 2.2412 1.5239 1.4950 2.1987 1.0653 1.0744 1.0506 2.1241 1.0628 1.0621 2.3426 1.0786 7.8661 5.6610 5.9777 5.9912 6.2214 6.3946 1.0702 1.0723 1.0720 1.0362 1.0363 1.0824 1.0872 1.0923 1.0977 1.0937 1.0873 1.1001 1.1000 1.0848 1.0848 1.0875 1.0887 1.0925 1.0940 1.0959 1.0991 1.1014 1.0964</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0004 0.0012 0.0021 0.0039 0.0051 0.0076 0.0115 0.0120 0.0146 0.0323 0.0324 0.0439 0.0497 0.0548 0.0703 0.0859 0.1319 0.0876 0.1985 0.2370 0.1583 0.2179 0.2719 0.2827 0.3020 0.4372 0.3750 0.4434 0.5037 1.1170 1.0941 1.3043 1.4292 0.9659 0.4586 0.6046 0.9482 1.5228 0.7358 0.6564 0.7838 0.4253 0.5373 0.5332 1.1548 0.5465 0.7264 0.9778 0.7559 0.7363 2.4616 0.9274 0.9794 0.8307 2.8865 2.9609 0.7966 0.8098 1.3226 1.5387 1.2782 1.8740 1.2545 1.6746 1.1280 1.1210 1.4524 1.2732 1.4672 1.7754 0.8550 0.8638 0.9425 0.9419 1.9060 1.3326 2.3754 1.2854 1.3190 1.4142 1.3843 1.5514 2.3010 1.9433 1.4801 8.0769 1.4086 1.4232 2.5551 1.8376 1.8068 2.6653 1.3425 1.3558 1.3347 2.7300 1.3677 1.3770 3.0444 1.4088 11.0863 8.3079 8.8133 9.0920 9.4819 9.7648 4.8530 5.1093 5.1738 5.4272 5.4283 5.7770 5.9041 6.0176 6.1022 6.1038 6.1272 6.2059 6.2375 6.2400 6.2418 6.2862 6.3018 6.3639 6.3843 6.4226 6.4714 6.5095 6.5429</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="129">0.6516 0.6419 0.1372 0.3355 0.7697 0.0702 0.6411 0.1035 1.2456 0.3283 1.2041 1.5133 2.6569 0.0269 0.5258 0.2743 2.6521 3.4252 3.9334 1.3737 1.1261 8.6088 0.2402 0.5420 3.0891 2.0068 5.6980 1.3069 3.7376 7.9345 21.8826 10.7403 2.3981 13.3809 63.6862 32.0137 16.6701 4.9876 21.2175 8.4301 41.4393 4.8573 29.4732 3.3070 12.0630 0.6048 4.8333 6.9060 5.6294 0.9604 21.8943 4.8469 10.0932 1.5289 3.2420 1.2120 0.1375 4.0860 8.2720 0.6464 9.8308 146.3564 29.6227 3.7074 10.9537 27.6899 22.9413 33.8748 19.0447 18.3448 0.1531 0.4928 5.9003 1.5670 58.3548 16.6895 27.5075 43.8367 33.9787 0.8652 0.2420 12.1594 10.6180 14.7079 2.8309 1.5742 30.7806 19.3244 45.2901 9.2584 3.5264 14.9431 4.4344 3.1424 11.8889 15.3638 2.6923 8.1685 3.2496 9.8942 208.1781 2.0669 9.2354 2.3522 25.5607 60.9701 77.7473 97.2383 221.6673 42.1236 36.9116 22.9666 14.7422 8.4514 78.2661 60.8906 10.9434 33.9023 37.9129 0.6061 2.2918 0.6779 5.1519 17.0796 31.4040 28.9581 35.8345 27.1230 5.7599</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="45">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="17415">-0.01 0.00 0.11 0.00 0.00 -0.01 0.00 0.02 -0.06 0.00 0.12 0.09 0.01 -0.04 -0.12 0.00 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.06 0.21 0.01 -0.20 -0.18 0.00 0.00 0.02 -0.01 0.01 -0.02 0.00 -0.02 0.02 -0.02 0.03 -0.05 0.01 0.01 0.05 0.01 -0.01 -0.04 0.00 -0.03 0.04 -0.02 0.04 -0.09 0.01 0.00 0.07 0.01 -0.01 -0.08 0.01 -0.02 0.06 -0.01 0.02 -0.10 0.01 -0.05 -0.13 0.01 0.11 -0.11 0.00 0.21 0.03 0.00 0.17 0.15 0.00 0.04 -0.22 0.01 -0.03 -0.08 0.00 0.01 0.02 0.01 -0.02 0.27 0.00 0.00 0.16 0.00 0.14 0.28 0.01 -0.28 -0.08 0.02 -0.23 -0.23 0.02 -0.23 -0.26 -0.01 -0.03 -0.01 -0.03 0.05 -0.03 0.01 0.03 0.06 0.02 -0.03 -0.02 0.00 -0.04 0.03 -0.04 0.06 -0.10 0.02 0.01 0.10 0.02 -0.02 -0.09 0.01 -0.02 0.08 -0.01 0.03 -0.13 0.01 -0.04 0.20 0.02 -0.01 -0.01 0.00 -0.03 0.11 -0.08 -0.03 -0.07 0.06 0.00 -0.08 0.01 -0.03 0.16 0.00 0.00 0.07 0.00 -0.02 0.13 -0.05 -0.01 -0.17 0.20 0.03 -0.06 -0.01 0.01 0.02 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         </module>
      </module>
   </module>
</module>
