<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000090393</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-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="1.6781" y3="2.1766" z3="0.0055"/>
                  <atom elementType="O"
                        id="a2"
                        x3="7.4107"
                        y3="-0.5194"
                        z3="-0.0452"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.5021"
                        y3="-0.5985"
                        z3="0.0680"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.8493"
                        y3="-0.0469"
                        z3="0.0465"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5045"
                        y3="0.4653"
                        z3="0.0528"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.8973"
                        y3="-1.1604"
                        z3="0.0545"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.9122"
                        y3="-0.1085"
                        z3="0.0645"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.2976"
                        y3="-0.6027"
                        z3="0.0098"/>
                  <atom elementType="C" id="a9" x3="2.0084" y3="0.9732" z3="0.0240"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.4103"
                        y3="0.5864"
                        z3="0.0071"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.9559"
                        y3="-0.3184"
                        z3="1.1968"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.9046"
                        y3="-0.3836"
                        z3="-1.2176"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.4040"
                        y3="1.5647"
                        z3="-0.0302"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.7610"
                        y3="-0.7634"
                        z3="0.0275"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-7.2513"
                        y3="0.1970"
                        z3="1.1555"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-7.2000"
                        y3="0.1319"
                        z3="-1.2591"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-7.8734"
                        y3="0.4223"
                        z3="-0.0725"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.7484"
                        y3="1.1929"
                        z3="-0.0473"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.1053"
                        y3="-1.1351"
                        z3="0.0106"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.0990"
                        y3="-0.1569"
                        z3="-0.0268"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.6986"
                        y3="-1.9167"
                        z3="-0.0245"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.9837"
                        y3="0.5690"
                        z3="-0.8520"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.0033"
                        y3="0.6062"
                        z3="0.9150"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.6308"
                        y3="1.0834"
                        z3="-0.8449"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.6355"
                        y3="1.1212"
                        z3="0.9226"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.7817"
                        y3="-1.7867"
                        z3="0.9491"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.7447"
                        y3="-1.8327"
                        z3="-0.8004"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.0516"
                        y3="-0.7006"
                        z3="0.9769"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.0391"
                        y3="-0.7551"
                        z3="-0.8122"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.3778"
                        y3="-1.1763"
                        z3="0.8987"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.4792"
                        y3="-0.4886"
                        z3="2.1580"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.3879"
                        y3="-0.6047"
                        z3="-2.1472"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.1568"
                        y3="2.6229"
                        z3="-0.0469"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.0223"
                        y3="-1.5581"
                        z3="0.0577"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.7755"
                        y3="0.4235"
                        z3="2.0794"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.6842"
                        y3="0.3078"
                        z3="-2.2152"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.5182"
                        y3="1.9592"
                        z3="-0.0768"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.3079"
                        y3="-2.2006"
                        z3="0.0282"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-8.8820"
                        y3="0.8239"
                        z3="-0.1047"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.3127"
                        y3="-2.4204"
                        z3="-0.9173"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.3483"
                        y3="-2.3861"
                        z3="0.9010"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.7882"
                        y3="-2.0226"
                        z3="-0.0438"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
               </bondArray>
               <formula concise="C 18 H 21 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</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/C18H21NO2/c1-21-17-9-7-16(8-10-17)18(20)12-14-19-13-11-15-5-3-2-4-6-15/h2-10,19H,11-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,15,16,11,12,13,14,18,19,6,7,4,5,8,10,20,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,20.1/rA:42O1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s9;s8;s8;s10;s10;s11;s12;s15s16;s13;s14;s2s18s19;s2;s4;s4;s5;s5;s6;s6;s7;s7;s3;s11;s12;s13;s14;s15;s16;s18;s19;s17;s21;s21;s21;/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-12065.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=000090393.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">000090393</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">9 20 21 4 5 30 6 22 23 7 24 25 8 26 27 9 28 29 11 12 10 13 14 15 31 16 32 18 33 19 34 17 35 17 36 39 20 37 20 38 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.248 1.361 1.4268 1.4559 1.4585 1.0195 1.5291 1.0976 1.0975 1.5285 1.0972 1.0972 1.5079 1.0981 1.0982 1.5406 1.0966 1.0967 1.3868 1.3867 1.4544 1.395 1.3948 1.3948 1.0863 1.3948 1.0863 1.395 1.0868 1.3948 1.0854 1.3949 1.0861 1.3949 1.0861 1.0861 1.3947 1.0866 1.3949 1.0847 1.0953 1.0953 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">20 4 4 5 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 11 1 1 7 9 9 13 8 8 15 8 8 16 10 10 18 10 10 19 11 11 17 12 12 17 15 15 16 13 13 20 14 14 20 2 2 18 2 2 2 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">21 5 30 30 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 11 12 12 7 10 10 13 14 14 15 31 31 16 32 32 18 33 33 19 34 34 17 35 35 17 36 36 16 39 39 20 37 37 20 38 38 18 19 19 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">117.0725 110.8814 109.8511 109.7845 110.9906 109.7548 110.0968 109.2067 109.452 107.2592 111.1047 109.9189 110.2484 108.9307 109.2074 107.3426 111.5285 110.3296 110.2714 109.4409 109.4121 105.6872 113.3104 109.0797 108.8109 108.0918 108.0964 109.3943 119.4236 119.4165 121.1599 119.2814 120.7554 119.9632 120.0291 119.9721 119.9987 119.4251 121.1261 119.4488 119.4231 121.1366 119.4402 119.9958 121.4148 118.5894 120.0028 122.5368 117.4604 119.9971 120.0076 119.9952 119.9981 120.007 119.9949 119.9967 119.999 120.0043 120.0014 119.679 120.3196 120.0014 116.2038 123.7948 119.9892 120.0108 119.9999 111.5579 111.5576 107.1736 112.2716 106.9636 106.9613</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">21 21 20 20 20 5 5 5 30 30 30 4 4 4 30 30 30 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 26 26 27 27 5 5 28 28 29 29 6 6 12 12 6 6 11 11 1 1 7 7 9 9 14 14 9 9 13 13 8 8 31 31 8 8 32 32 10 10 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">20 20 21 21 21 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">18 19 40 41 42 6 22 23 6 22 23 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 11 12 11 12 11 12 1 10 1 10 1 10 15 31 15 31 16 32 16 32 13 14 13 14 18 33 18 33 19 34 19 34 17 35 17 35 17 36 17 36 20 37 20 37 20 38 20 38 16 39 16 39 15 39 15 39 2 19 2 19 2 18 2 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">-179.9101 -0.0028 63.2085 -63.2498 179.9808 179.6837 58.8743 -58.971 -58.7896 -179.599 62.5557 -179.5671 -58.9208 59.2181 58.8671 179.5134 -62.3477 -179.0769 59.0716 -57.3023 -57.9445 -179.796 63.8301 59.2001 -62.6514 -179.0253 178.9799 -60.5669 58.7092 57.7522 178.2054 -62.5185 -59.1965 61.2567 -179.4672 -90.018 90.0055 32.3458 -147.6307 147.7116 -32.2649 0.9979 -178.9729 -120.014 60.0152 121.6737 -58.297 -179.9771 0.1337 -0.001 -179.8902 179.9817 -0.1389 0.0056 179.885 -0.0002 -179.9668 179.9701 0.0035 -179.9568 0.0207 0.0098 179.9872 179.9663 -0.1045 -0.0003 179.9289 -0.0075 -179.9712 179.8835 -0.0801 -0.0015 179.9605 -179.8831 0.079 -0.0144 179.9734 -179.9925 -0.0047 -0.0046 179.9908 -179.9373 0.0581 0.0115 -179.9825 179.9752 -0.0188 -0.007 179.987 -179.969 0.025 179.9169 0.0096 -0.0709 -179.9782 -179.9074 -0.0001 0.0977 -179.995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">225</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14196 NPrTT= 72135 LenC2= 10459 LenP2D= 32815.</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= 252 RedAO= T EigKep= 5.25D-04 NBF= 252</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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 10 out of a maximum of 225</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="120">0.00160 0.00237 0.00380 0.00392 0.00810 0.00942 0.01259 0.01338 0.01601 0.01918 0.02134 0.02150 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02159 0.02162 0.02176 0.02180 0.02200 0.02208 0.02215 0.02234 0.02319 0.03331 0.04109 0.04185 0.04367 0.04473 0.05155 0.05549 0.05581 0.05608 0.08897 0.08958 0.09062 0.09406 0.10018 0.10722 0.11725 0.12637 0.12684 0.12781 0.12997 0.13972 0.15087 0.15990 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16018 0.16055 0.16333 0.21217 0.21733 0.21913 0.21981 0.21997 0.22003 0.22198 0.22468 0.22919 0.23244 0.23931 0.24724 0.24883 0.25086 0.25099 0.26243 0.27968 0.29205 0.29586 0.30938 0.31837 0.33383 0.33881 0.33920 0.33958 0.33986 0.34022 0.34066 0.34122 0.34209 0.34311 0.34437 0.34910 0.35200 0.35224 0.35242 0.35265 0.35268 0.35280 0.35327 0.35473 0.35751 0.37322 0.38302 0.39934 0.42266 0.42330 0.42943 0.43257 0.44367 0.45822 0.46238 0.46487 0.46531 0.46747 0.46966 0.47691 0.49157 0.55951 0.84000</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.20688023D-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">0.00145712 0.00000117 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000067 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="215">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="215">2.39926 2.63912 2.77280 2.79471 2.79920 1.94929 2.92974 2.09256 2.11433 2.90506 2.08861 2.10832 2.87407 2.09603 2.08919 2.89501 2.09900 2.09491 2.68150 2.68182 2.82861 2.69520 2.68187 2.67089 2.07411 2.67064 2.07382 2.64493 2.06909 2.66450 2.06953 2.67251 2.07147 2.67281 2.07139 2.07090 2.68654 2.06741 2.68191 2.06713 2.09166 2.09165 2.07758 2.05844 2.00053 1.93490 1.94137 1.92937 1.88605 1.97729 1.90608 1.90349 1.85925 1.91789 1.89193 1.98308 1.90518 1.91284 1.85052 1.95743 1.89576 1.88000 1.92014 1.93799 1.86971 1.97678 1.92422 1.89727 1.90010 1.91363 1.84740 2.11120 2.10590 2.06554 2.10525 2.10566 2.07226 2.07067 2.14617 2.06634 2.11103 2.08285 2.08929 2.11107 2.08175 2.09035 2.11361 2.05778 2.11180 2.11657 2.09768 2.06893 2.09656 2.09287 2.09375 2.09649 2.09248 2.09421 2.08568 2.09862 2.09888 2.08967 2.12480 2.06871 2.08225 2.08755 2.11338 2.01102 2.17424 2.09793 1.94047 1.94067 1.83327 1.91607 1.91587 1.91594 -3.13738 0.00353 1.06931 -1.07136 3.14047 3.10188 1.01690 -1.03883 -0.96579 -3.05077 1.17669 -3.04244 -0.96169 1.09056 1.02855 3.10930 -1.12164 -3.10668 1.05049 -0.96906 -1.03383 3.12334 1.10379 0.99159 -1.13443 3.12921 3.09407 -1.05526 0.96249 1.02145 -3.12788 -1.11013 -0.99823 1.13563 -3.12980 -1.54223 1.56339 0.56979 -2.60777 2.63659 -0.54097 -0.03160 3.11414 -2.17883 0.96691 2.09083 -1.04661 3.10551 -0.04250 -0.00092 3.13425 -3.10547 0.04143 0.00108 -3.13521 0.03154 -3.10676 -3.11420 0.03068 -3.14058 0.00055 -0.00212 3.13900 3.13843 0.00185 0.00011 -3.13647 -0.00006 3.13818 -3.13521 0.00303 -0.00025 -3.13749 3.13601 -0.00123 0.00237 -3.14029 -3.13874 0.00178 0.00159 -3.13860 3.13825 -0.00194 0.00091 3.13886 -3.13733 0.00061 -0.00075 -3.13870 3.13649 -0.00146 3.14034 -0.00061 -0.00022 -3.14117 3.14095 -0.00135 -0.00206 3.13883</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">0.000021 0.000005 0.007932 0.001457</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.773825e-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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">9 20 21 4 5 30 6 22 23 7 24 25 8 26 27 9 28 29 11 12 10 13 14 15 31 16 32 18 33 19 34 17 35 17 36 39 20 37 20 38 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.2696 1.3966 1.4673 1.4789 1.4813 1.0315 1.5504 1.1073 1.1189 1.5373 1.1052 1.1157 1.5209 1.1092 1.1056 1.532 1.1107 1.1086 1.419 1.4192 1.4968 1.4262 1.4192 1.4134 1.0976 1.4132 1.0974 1.3996 1.0949 1.41 1.0951 1.4142 1.0962 1.4144 1.0961 1.0959 1.4217 1.094 1.4192 1.0939 1.1069 1.1069 1.0994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">20 4 4 5 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 11 1 1 7 9 9 13 8 8 15 8 8 16 10 10 18 10 10 19 11 11 17 12 12 17 15 15 16 13 13 20 14 14 20 2 2 18 2 2 2 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">21 5 30 30 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 11 12 12 7 10 10 13 14 14 15 31 31 16 32 32 18 33 33 19 34 34 17 35 35 17 36 36 16 39 39 20 37 37 20 38 38 18 19 19 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">117.9398 114.6219 110.8614 111.2326 110.5448 108.0625 113.2903 109.2102 109.062 106.5274 109.8871 108.3998 113.6222 109.1588 109.5978 106.0272 112.1522 108.619 107.7159 110.016 111.0384 107.1265 113.261 110.25 108.7058 108.8679 109.6427 105.848 120.9626 120.6594 118.3468 120.6221 120.6456 118.7319 118.6409 122.9665 118.3923 120.953 119.3383 119.7077 120.9554 119.2755 119.7684 121.101 117.902 120.997 121.2704 120.1881 118.5408 120.124 119.9126 119.9631 120.12 119.8902 119.9894 119.5007 120.2418 120.2571 119.7294 121.7423 118.5282 119.3043 119.6079 121.0877 115.223 124.5747 120.2023 111.1805 111.1923 105.0387 109.7825 109.7712 109.7753</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">21 21 20 20 20 5 5 5 30 30 30 4 4 4 30 30 30 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 26 26 27 27 5 5 28 28 29 29 6 6 12 12 6 6 11 11 1 1 7 7 9 9 14 14 9 9 13 13 8 8 31 31 8 8 32 32 10 10 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">20 20 21 21 21 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">18 19 40 41 42 6 22 23 6 22 23 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 11 12 11 12 11 12 1 10 1 10 1 10 15 31 15 31 16 32 16 32 13 14 13 14 18 33 18 33 19 34 19 34 17 35 17 35 17 36 17 36 20 37 20 37 20 38 20 38 16 39 16 39 15 39 15 39 2 19 2 19 2 18 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">-179.7587 0.2025 61.2671 -61.3847 179.9357 177.7245 58.264 -59.5207 -55.3356 -174.7961 67.4192 -174.3189 -55.1007 62.4843 58.9318 178.15 -64.265 -177.9995 60.1886 -55.5229 -59.2341 178.954 63.2425 56.8139 -64.9981 179.2904 177.277 -60.4622 55.1466 58.5247 -179.2145 -63.6057 -57.1941 65.0667 -179.3245 -88.3635 89.5755 32.6464 -149.4145 151.0654 -30.9955 -1.8106 178.4272 -124.8379 55.3999 119.7957 -59.9665 177.9327 -2.435 -0.053 179.5794 -177.93 2.3737 0.0619 -179.6343 1.8073 -178.0044 -178.4306 1.7577 -179.9421 0.0313 -0.1216 179.8517 179.8186 0.1059 0.0065 -179.7062 -0.0035 179.8046 -179.6345 0.1736 -0.0144 -179.7652 179.6803 -0.0705 0.1361 -179.9253 -179.8365 0.1021 0.0913 -179.8287 179.8086 -0.1114 0.052 179.8432 -179.756 0.0351 -0.0432 -179.8343 179.7074 -0.0838 179.928 -0.0351 -0.0126 -179.9757 179.9633 -0.0773 -0.1179</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.6781" y3="2.1766" z3="0.0055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="7.4107"
                                 y3="-0.5194"
                                 z3="-0.0452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.5021"
                                 y3="-0.5985"
                                 z3="0.0680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.8493"
                                 y3="-0.0469"
                                 z3="0.0465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.5045"
                                 y3="0.4653"
                                 z3="0.0528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.8973"
                                 y3="-1.1604"
                                 z3="0.0545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.9122"
                                 y3="-0.1085"
                                 z3="0.0645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.2976"
                                 y3="-0.6027"
                                 z3="0.0098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.0084" y3="0.9732" z3="0.0240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.4103"
                                 y3="0.5864"
                                 z3="0.0071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.9559"
                                 y3="-0.3184"
                                 z3="1.1968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.9046"
                                 y3="-0.3836"
                                 z3="-1.2176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.4040"
                                 y3="1.5647"
                                 z3="-0.0302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.7610"
                                 y3="-0.7634"
                                 z3="0.0275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-7.2513"
                                 y3="0.1970"
                                 z3="1.1555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-7.2000"
                                 y3="0.1319"
                                 z3="-1.2591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.8734"
                                 y3="0.4223"
                                 z3="-0.0725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.7484"
                                 y3="1.1929"
                                 z3="-0.0473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.1053"
                                 y3="-1.1351"
                                 z3="0.0106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.0990"
                                 y3="-0.1569"
                                 z3="-0.0268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.6986"
                                 y3="-1.9167"
                                 z3="-0.0245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.9837"
                                 y3="0.5690"
                                 z3="-0.8520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.0033"
                                 y3="0.6062"
                                 z3="0.9150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.6308"
                                 y3="1.0834"
                                 z3="-0.8449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.6355"
                                 y3="1.1212"
                                 z3="0.9226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.7817"
                                 y3="-1.7867"
                                 z3="0.9491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.7447"
                                 y3="-1.8327"
                                 z3="-0.8004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.0516"
                                 y3="-0.7006"
                                 z3="0.9769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.0391"
                                 y3="-0.7551"
                                 z3="-0.8122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.3778"
                                 y3="-1.1763"
                                 z3="0.8987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.4792"
                                 y3="-0.4886"
                                 z3="2.1580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.3879"
                                 y3="-0.6047"
                                 z3="-2.1472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.1568"
                                 y3="2.6229"
                                 z3="-0.0469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.0223"
                                 y3="-1.5581"
                                 z3="0.0577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.7755"
                                 y3="0.4235"
                                 z3="2.0794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.6842"
                                 y3="0.3078"
                                 z3="-2.2152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.5182"
                                 y3="1.9592"
                                 z3="-0.0768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.3079"
                                 y3="-2.2006"
                                 z3="0.0282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.8820"
                                 y3="0.8239"
                                 z3="-0.1047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.3127"
                                 y3="-2.4204"
                                 z3="-0.9173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.3483"
                                 y3="-2.3861"
                                 z3="0.9010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.7882"
                                 y3="-2.0226"
                                 z3="-0.0438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 21 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21NO2/c1-21-17-9-7-16(8-10-17)18(20)12-14-19-13-11-15-5-3-2-4-6-15/h2-10,19H,11-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,15,16,11,12,13,14,18,19,6,7,4,5,8,10,20,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,20.1/rA:42O1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s9;s8;s8;s10;s10;s11;s12;s15s16;s13;s14;s2s18s19;s2;s4;s4;s5;s5;s6;s6;s7;s7;s3;s11;s12;s13;s14;s15;s16;s18;s19;s17;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 6.335116 0.000000 4.221227 8.913870 0.000000 5.044104 10.271284 1.455910 0.000000 2.773901 7.976818 1.458461 2.400099 0.000000 6.497927 11.326592 2.460264 1.529134 3.762180 0.000000 2.410760 6.512402 2.463525 3.762047 1.528536 4.923199 0.000000 7.508989 12.708692 3.795949 2.510863 4.910833 1.507935 6.229674 0.000000 1.248043 5.605131 3.846529 4.963704 2.563876 6.279369 1.540574 7.474042 0.000000 2.351437 4.150750 5.053649 6.291678 3.916939 7.513626 2.593585 8.788714 1.454381 0.000000 8.119247 13.425683 4.603149 3.323833 5.625005 2.500329 6.963976 1.386778 8.153144 9.484711 0.000000 8.096168 13.367505 4.591400 3.323578 5.612097 2.500182 6.941774 1.386710 8.123918 9.445007 2.415825 0.000000 2.793963 3.658407 6.290556 7.430579 5.030799 8.737558 3.873143 9.940838 2.468139 1.394956 10.600902 10.558079 0.000000 3.603131 3.658570 5.265838 6.649045 4.439013 7.668631 2.923341 9.060043 2.467265 1.394764 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2.226976 16.575228 1.818972 0.000000 8.257677 2.038901 10.388977 11.804362 9.620460 12.715147 8.105978 14.157286 7.412496 5.977565 14.894021 14.830458 5.664814 5.182992 16.236702 16.178423 16.840050 4.424911 3.788716 3.273060 1.094904 12.080861 12.118967 9.950204 9.981159 12.611260 12.557153 7.914827 7.889585 10.244613 14.517568 14.401269 6.559767 5.785470 16.877427 16.777536 4.583527 3.485593 17.898107 1.760212 1.760140 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3017295 0.0667296 0.0650757</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="176">-0.08235 -0.04803 -0.02937 -0.02449 0.01123 0.04281 0.06735 0.08277 0.08384 0.09581 0.10162 0.10408 0.11524 0.11555 0.12053 0.13699 0.13809 0.14419 0.14631 0.14883 0.15205 0.15554 0.15961 0.16575 0.16820 0.17351 0.17563 0.18255 0.18752 0.18995 0.19829 0.20023 0.20217 0.20643 0.21433 0.21593 0.23128 0.23432 0.24205 0.24828 0.25217 0.25877 0.26675 0.27013 0.27338 0.28430 0.29096 0.29313 0.29674 0.30118 0.30406 0.30780 0.31751 0.32533 0.32705 0.33328 0.33498 0.34374 0.34731 0.35560 0.36241 0.36712 0.37024 0.37310 0.37859 0.38358 0.38426 0.39922 0.40459 0.40571 0.40804 0.41268 0.42090 0.42489 0.42569 0.43106 0.44016 0.44746 0.45789 0.46277 0.47005 0.47793 0.48444 0.49595 0.49641 0.51359 0.52017 0.52339 0.54519 0.55871 0.56294 0.58502 0.60473 0.61658 0.62153 0.64038 0.64718 0.65329 0.66214 0.67141 0.67635 0.68783 0.71304 0.74128 0.74951 0.75568 0.76990 0.77786 0.78856 0.81824 0.82393 0.83053 0.87487 0.88903 0.89739 0.90886 0.91417 0.92564 0.92961 0.94468 0.94824 0.96687 0.98325 0.99687 1.00142 1.01266 1.02851 1.03960 1.04817 1.05396 1.06333 1.06880 1.07681 1.11202 1.12440 1.12528 1.15308 1.16209 1.16724 1.17912 1.19014 1.21517 1.22556 1.23986 1.26934 1.32016 1.33457 1.33933 1.38655 1.43588 1.47987 1.50469 1.60078 1.67952 1.79327 22.29827 22.34340 22.50344 22.51521 22.53555 22.56395 22.56774 22.57116 22.59312 22.61147 22.65999 22.68209 22.69361 22.69641 22.71101 22.73326 22.80889 22.81250 31.53830 41.55147 41.55981</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="252">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="252">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="252">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="252">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="252">1.13249 0.85920 0.97234 0.86168 1.33514 1.09146 0.95725 0.43450 0.22365 0.35505 1.13222 0.85945 0.94104 0.88006 1.09839 1.07127 1.30108 0.27013 0.20611 0.46561 1.15935 0.83093 0.83716 0.76038 0.91321 1.01429 1.13032 0.07146 0.22760 0.29515 1.17430 0.81418 0.73513 0.60578 0.80641 0.89271 0.95201 0.01258 0.10983 0.28616 1.17427 0.81419 0.73029 0.62352 0.83473 0.86112 0.96046 0.04054 0.08188 0.27513 1.17421 0.81411 0.72213 0.68702 0.87139 0.88847 0.93915 0.09785 0.15202 0.22697 1.17421 0.81408 0.72453 0.64157 0.87438 0.90073 0.92471 0.10772 0.18084 0.18748 1.17436 0.81392 0.75888 0.35206 0.89559 0.78119 0.93177 -0.11097 0.13661 -0.24426 1.17458 0.81371 0.79054 0.33691 0.94290 0.86985 0.67042 0.04588 0.07888 0.18097 1.17425 0.81379 0.75461 0.41960 0.92070 0.92802 0.81218 -0.08681 -0.29523 0.23133 1.17434 0.81401 0.75219 0.52647 0.90900 0.79442 0.93800 0.10963 0.22965 0.18029 1.17434 0.81402 0.75227 0.52764 0.90953 0.79387 0.93822 0.11388 0.23166 0.17246 1.17437 0.81398 0.75596 0.54150 0.92334 0.96889 0.72976 0.05801 0.17921 0.21007 1.17435 0.81387 0.75144 0.58012 0.94312 0.94404 0.74185 0.08401 0.10458 0.23250 1.17438 0.81411 0.75609 0.50523 0.90712 0.77847 0.93864 0.05456 0.21584 0.09300 1.17438 0.81411 0.75611 0.50585 0.90642 0.77769 0.93998 0.04678 0.21185 0.10333 1.17437 0.81415 0.75473 0.51560 0.91985 0.78940 0.91850 0.16050 0.23157 -0.03017 1.17430 0.81406 0.74802 0.54221 0.94613 0.91687 0.78798 0.09616 0.08507 0.24563 1.17425 0.81400 0.74453 0.52863 0.92502 0.93855 0.80430 0.03551 0.15854 0.28598 1.17441 0.81395 0.78246 0.25925 0.78973 0.97012 0.80300 0.00949 -0.14041 0.18652 1.17427 0.81430 0.74895 0.68123 0.97593 0.71861 0.97503 0.23705 0.05928 0.18078 0.51985 0.24837 0.52223 0.27396 0.51756 0.24880 0.52032 0.27608 0.51820 0.28620 0.51501 0.25714 0.51465 0.27277 0.51126 0.23925 0.51486 0.25441 0.52124 0.23870 0.52074 0.23403 0.51319 0.20204 0.52234 0.22143 0.52131 0.25029 0.52125 0.24975 0.51468 0.22680 0.51976 0.22674 0.52070 0.24790 0.51618 0.25621 0.51627 0.25681 0.51580 0.22885</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.4251 -4.1491 1.0262</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9141</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.8082 -125.4371 -120.2373</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-21.0783 -0.9104 -2.0523</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.3527 -9.2763 -4.0764 -21.0783 -0.9104 -2.0523</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">123.9834 -10.5379 -1.9020 74.6131 -68.6977 -2.5281 -38.6871 2.4008 0.6982 1.3017</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18098.0173 -907.9942 -388.3515 -1162.9181 25.7047 13.8007 -2.0229 7.2981 1.2549 -3183.6009 -3232.2373 -223.2910 0.2625 -4.5151 14.6035</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="1.770534"
                                 y3="2.273309"
                                 z3="0.013231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="7.531335"
                                 y3="-0.560312"
                                 z3="-0.120584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.532102"
                                 y3="-0.423974"
                                 z3="0.229001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.923543"
                                 y3="0.07309"
                                 z3="0.166151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.497016"
                                 y3="0.635526"
                                 z3="0.214073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.92328"
                                 y3="-1.111308"
                                 z3="0.129801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.900785"
                                 y3="-0.000002"
                                 z3="0.139788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.365235"
                                 y3="-0.641345"
                                 z3="0.015708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.03042"
                                 y3="1.031203"
                                 z3="0.053276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.445858"
                                 y3="0.54612"
                                 z3="0.011437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.131377"
                                 y3="-0.348391"
                                 z3="1.173606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.96346"
                                 y3="-0.443587"
                                 z3="-1.255915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.497298"
                                 y3="1.508663"
                                 z3="-0.034851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.790741"
                                 y3="-0.830523"
                                 z3="0.011794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-7.457117"
                                 y3="0.129665"
                                 z3="1.066323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-7.288576"
                                 y3="0.034355"
                                 z3="-1.369467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-8.040862"
                                 y3="0.323467"
                                 z3="-0.20715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.838997"
                                 y3="1.112317"
                                 z3="-0.076453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.13685"
                                 y3="-1.247815"
                                 z3="-0.032183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.165746"
                                 y3="-0.271279"
                                 z3="-0.075683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.935654"
                                 y3="-1.970791"
                                 z3="-0.127735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.033092"
                                 y3="0.670898"
                                 z3="-0.759495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.190166"
                                 y3="0.750378"
                                 z3="1.015877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.656526"
                                 y3="1.266517"
                                 z3="-0.67922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.549077"
                                 y3="1.323761"
                                 z3="1.090631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.792169"
                                 y3="-1.71382"
                                 z3="1.05178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.647891"
                                 y3="-1.757932"
                                 z3="-0.723594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.074905"
                                 y3="-0.650253"
                                 z3="1.023307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.940034"
                                 y3="-0.670598"
                                 z3="-0.742087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.404873"
                                 y3="-1.059243"
                                 z3="1.031673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.687155"
                                 y3="-0.50203"
                                 z3="2.165438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.386808"
                                 y3="-0.671066"
                                 z3="-2.161481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.222058"
                                 y3="2.568416"
                                 z3="-0.037285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.006779"
                                 y3="-1.594619"
                                 z3="0.041875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.034644"
                                 y3="0.347503"
                                 z3="1.972197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.734754"
                                 y3="0.17708"
                                 z3="-2.36046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.653781"
                                 y3="1.841588"
                                 z3="-0.110931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.371701"
                                 y3="-2.316185"
                                 z3="-0.033586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-9.069508"
                                 y3="0.691607"
                                 z3="-0.292547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.538576"
                                 y3="-2.496132"
                                 z3="-1.017391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.601746"
                                 y3="-2.487419"
                                 z3="0.792441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="9.034233"
                                 y3="-1.95244"
                                 z3="-0.166212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 21 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21NO2/c1-21-17-9-7-16(8-10-17)18(20)12-14-19-13-11-15-5-3-2-4-6-15/h2-10,19H,11-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,15,16,11,12,13,14,18,19,6,7,4,5,8,10,20,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,20.1/rA:42O1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s9;s8;s8;s10;s10;s11;s12;s15s16;s13;s14;s2s18s19;s2;s4;s4;s5;s5;s6;s6;s7;s7;s3;s11;s12;s13;s14;s15;s16;s18;s19;s17;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 6.421382 0.000000 4.269578 9.071200 0.000000 5.186397 10.477971 1.478895 0.000000 2.804363 8.123819 1.481271 2.491318 0.000000 6.624858 11.470592 2.489981 1.550353 3.846793 0.000000 2.437298 6.659274 2.471164 3.825118 1.537291 4.950425 0.000000 7.708074 12.897544 3.845212 2.548511 5.036795 1.520893 6.299978 0.000000 1.269634 5.729155 3.852270 5.047026 2.563269 6.327935 1.531974 7.582515 0.000000 2.406220 4.234707 5.076269 6.388816 3.949090 7.554157 2.606170 8.890751 1.496837 0.000000 8.405949 13.725506 4.695884 3.388629 5.799553 2.558762 7.116281 1.418987 8.353044 9.688871 0.000000 8.294994 13.542972 4.673574 3.395633 5.762583 2.555072 7.018733 1.419157 8.233535 9.545730 2.437177 0.000000 2.832355 3.673335 6.337063 7.561095 5.076170 8.820289 3.904033 10.094288 2.514204 1.426238 10.857152 10.711196 0.000000 3.703378 3.752676 5.342763 6.776574 4.535976 7.720032 3.009650 9.157931 2.562513 1.419186 10.001534 9.843843 2.444010 0.000000 9.531723 15.051196 6.009445 4.622423 7.030308 3.860711 8.410101 2.464592 9.583965 10.961801 1.413376 2.820004 12.083966 11.337914 0.000000 9.433570 14.884324 5.991842 4.627433 6.999592 3.858182 8.327345 2.464655 9.479536 10.834984 2.820076 1.413243 11.952473 11.198534 2.443474 0.000000 10.005696 15.597496 6.566038 5.137022 7.562038 4.373397 8.954220 2.852982 10.099477 11.490957 2.450309 2.450282 12.595230 11.889763 1.414232 1.414391 0.000000 4.231824 2.379841 7.535687 8.827284 6.360565 10.014444 5.066551 11.341015 3.811649 2.460775 12.123785 11.962857 1.399634 2.824493 13.381262 13.235069 13.902872 0.000000 4.871597 2.492796 6.724719 8.170316 5.945423 9.062606 4.419372 10.519690 3.853717 2.465676 11.368193 11.196480 2.829700 1.409991 12.716609 12.562782 13.272213 2.462761 0.000000 5.079442 1.396563 7.705388 9.099025 6.730428 10.126022 5.276347 11.537280 4.337512 2.841395 12.360660 12.187710 2.439996 2.441527 13.676525 13.519840 14.219660 1.421655 1.419205 0.000000 7.486051 1.467302 9.599912 11.053777 8.832873 11.892828 7.310606 13.367934 6.626954 5.149027 14.219952 14.028204 4.892598 4.301161 15.581241 15.405833 16.140601 3.728827 2.892253 2.454307 0.000000 5.122465 10.655102 2.104481 1.107338 2.716757 2.181638 4.090747 2.786003 5.140970 6.525849 3.791464 3.174203 7.611421 7.029499 4.816486 4.345848 5.050104 8.909285 8.423681 9.272213 11.300046 0.000000 5.285183 10.860940 2.178865 1.118857 2.812319 2.188256 4.250469 2.769144 5.316012 6.714718 3.143707 3.778592 7.795904 7.227758 4.312157 4.795782 5.020688 9.102195 8.627305 9.474618 11.510711 1.784079 0.000000 2.717304 8.407761 2.109326 2.697830 1.105244 4.120710 2.167962 5.127846 2.794924 4.222029 6.001240 5.605407 5.199591 4.965204 7.112481 6.780764 7.459264 6.525252 6.348521 7.019435 9.198361 2.451382 3.091777 0.000000 2.728191 8.385096 2.182504 2.838473 1.115676 4.270598 2.181411 5.311542 2.795622 4.210570 5.827954 6.159979 5.173664 4.963754 7.010525 7.289410 7.668876 6.497252 6.340621 6.999521 9.183091 3.165364 2.703647 1.774033 0.000000 6.922387 11.442323 2.729207 2.175292 4.132701 1.109169 5.078654 2.167529 6.514193 7.653671 2.711297 3.413715 8.959934 7.704694 4.102497 4.598197 4.877175 10.100461 9.006637 10.124830 11.789789 3.089303 2.536921 4.659509 4.443653 0.000000 6.793611 11.259352 2.676462 2.160780 4.066433 1.105552 4.952394 2.177753 6.373854 7.494678 3.428393 2.715277 8.802790 7.532206 4.612703 4.109019 4.888470 9.932681 8.826660 9.946728 11.600813 2.505690 3.086567 4.254119 4.731902 1.781774 0.000000 3.170389 6.557596 2.734704 4.152774 2.186098 5.098311 1.110743 6.518492 2.163623 2.841938 7.214167 7.401091 4.182510 2.903691 8.567702 8.725931 9.249830 5.197374 4.239167 5.221883 7.080861 4.668990 4.489171 3.093615 2.557066 4.982007 5.155911 0.000000 3.150686 6.621456 2.667450 4.037969 2.164559 4.960468 1.108577 6.350711 2.172020 2.885716 7.333386 6.926311 4.231251 2.953040 8.626871 8.282547 9.051564 5.255634 4.295394 5.283145 7.141893 4.193524 4.708308 2.511049 3.090919 5.167206 4.715049 1.770656 0.000000 4.714482 9.023992 1.031521 2.082706 2.089239 2.675529 2.689519 4.109901 4.138655 5.210343 4.781767 5.137393 6.524357 5.299705 6.168010 6.448208 6.890785 7.643119 6.630346 7.691645 9.456246 2.975360 2.542095 2.982673 2.532701 2.475491 2.932620 2.513293 2.965781 0.000000 8.243277 13.414833 4.584795 3.459112 5.660336 2.761574 6.910589 2.178159 8.146962 9.441942 1.097573 3.432989 10.611655 9.725050 2.177121 3.917628 3.442463 11.852610 11.069996 12.065120 13.892330 4.120078 3.020756 6.043762 5.557748 2.509908 3.752652 6.859438 7.238905 4.464733 0.000000 8.039046 13.078836 4.542491 3.469772 5.591110 2.754215 6.729042 2.177499 7.925790 9.177097 3.432391 1.097416 10.342598 9.432707 3.917405 2.177527 3.442747 11.556232 10.752392 11.746144 13.539328 3.050641 4.115987 5.322302 6.161105 3.735674 2.504522 7.203961 6.484105 5.118859 4.340623 0.000000 2.469739 4.554909 6.491198 7.571503 5.105771 8.939509 4.202259 10.110468 2.678526 2.166689 10.824400 10.691211 1.094916 3.426548 11.982010 11.861318 12.467873 2.176293 3.924346 3.441405 5.865439 7.533881 7.704250 5.089951 5.058170 9.151581 9.006909 4.624852 4.664723 6.779745 10.605287 10.360346 0.000000 4.060787 4.644113 4.691148 6.161609 4.156895 6.947449 2.643407 8.426152 2.801490 2.185516 9.291921 9.136429 3.443529 1.095145 10.654378 10.518545 11.215679 3.919561 2.159388 3.426969 4.946117 6.500370 6.697001 4.703815 4.718151 6.874578 6.700541 2.363720 2.395798 4.552912 9.015973 8.726972 4.337514 0.000000 10.182720 15.732246 6.776206 5.427749 7.745308 4.735595 9.128000 3.454187 10.269139 11.648432 2.178174 3.916163 12.744650 12.044528 1.096174 3.438225 2.179488 14.044921 13.418302 14.360633 16.273740 5.708086 4.954374 7.893746 7.600260 4.805706 5.562711 9.213023 9.431262 6.842323 2.503947 5.013562 12.617337 11.375896 0.000000 10.018936 15.447144 6.748294 5.435285 7.695663 4.731667 8.991948 3.454072 10.095260 11.435391 3.916192 2.177781 12.522166 11.810160 3.438339 1.096135 2.179880 13.796306 13.157864 14.094152 15.973731 4.991249 5.690484 7.356273 8.053500 5.546427 4.808955 9.473354 8.865079 7.287142 5.013741 2.504354 12.412936 11.148572 4.346365 0.000000 4.903865 2.557209 8.500411 9.743176 7.259070 10.984160 6.045764 12.273456 4.696717 3.461788 13.034811 12.873530 2.183356 3.918192 14.263030 14.115216 14.773167 1.094028 3.442628 2.168785 4.022153 9.778888 9.968135 7.354878 7.320728 11.095525 10.929608 6.214469 6.273463 8.640733 12.766091 12.469722 2.539090 5.013131 14.910450 14.658134 0.000000 5.833871 2.784721 7.163233 8.634791 6.573871 9.374172 5.038239 10.866891 4.730403 3.450172 11.732448 11.553640 3.923524 2.169951 13.106126 12.945743 13.670945 3.460466 1.093879 2.194064 2.588825 8.949311 9.154821 7.042167 7.040504 9.247561 9.063156 4.728087 4.780126 6.973998 11.420384 11.089630 5.018069 2.473703 13.814792 13.542890 4.351641 0.000000 10.959097 16.648870 7.637345 6.194018 8.587633 5.469236 10.003599 3.948851 11.110505 12.519903 3.444389 3.444457 13.593830 12.953591 2.182227 2.182534 1.095871 14.916005 14.340494 15.267192 17.213108 6.054485 6.023462 8.441464 8.655088 5.953453 5.964896 10.317034 10.111806 7.972808 4.348192 4.348801 13.425844 12.295340 2.513646 2.514473 15.766333 14.753387 0.000000 7.555134 2.133474 9.387466 10.837786 8.711746 11.602065 7.185401 13.077303 6.627835 5.202319 14.010027 13.659238 5.123781 4.228444 15.365788 15.045656 15.853249 4.098150 2.880489 2.778748 1.106861 11.038874 11.392098 9.023944 9.189421 11.544664 11.214646 7.025009 6.851943 9.287012 13.748701 13.103639 6.132662 4.740458 16.110526 15.563562 4.518887 2.386545 16.926770 0.000000 7.568007 2.133615 9.380962 10.850353 8.699267 11.625790 7.177470 13.120743 6.630742 5.204203 13.903934 13.870394 5.127444 4.228295 15.287036 15.256307 15.924555 4.101264 2.879642 2.779750 1.106853 11.201931 11.269366 9.190042 9.002774 11.423091 11.374746 6.784404 7.073473 9.122286 13.506361 13.443487 6.137769 4.740692 15.935034 15.882335 4.522723 2.384269 17.006297 1.810956 0.000000 8.405384 2.049099 10.683625 12.132669 9.883668 12.988159 8.370103 14.460178 7.616016 6.124075 15.308945 15.112739 5.707913 5.365128 16.667901 16.487246 17.226152 4.428355 3.962835 3.326066 1.099406 12.363423 12.575313 10.224269 10.205537 12.886312 12.695857 8.152395 8.215279 10.545505 14.975298 14.614700 6.603923 6.041650 17.355377 17.045483 4.479315 3.682939 18.296240 1.804743 1.804782 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2509197 0.0642905 0.0627117</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= 230 232 232 233 233 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14196 NPrTT= 72135 LenC2= 10361 LenP2D= 32382.</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= 252 RedAO= T EigKep= 6.40D-04 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 228 228 228 228 228 MxSgAt= 42 MxSgA2= 42.</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">-902.104481651363</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.234039087177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129557435814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.353276093250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119237006073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.281952661147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.071323432104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.140869542856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.858916881710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.459266759327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.318397216471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.474420985029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015154225702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.476293015021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001872029992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.476885553140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000592538119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.476902449674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016896534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.476753191767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000149257907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.476752235976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000955791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.476753784172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001548196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.476753807830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.476753872548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.476753876351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.476753876430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.476753876421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-902.476753876</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.992521330253e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.975174042979e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.736776526110e+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=516428563.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212170 IEndB=      212170 NGot=   939524096 MDV=   431192546</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192546 LenY=   431128601</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=  31878 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">9.54098346e-01 -1.63236509e+00 4.03733973e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008797041 0.031858630 -0.000940935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025204594 0.020323882 -0.000802285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004576744 -0.006514456 -0.012886652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005216775 -0.007496042 -0.001515010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012243859 0.002141576 -0.000652262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004017905 -0.003887245 -0.002213847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004025271 0.008647813 -0.002235681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028966242 -0.015279953 0.002439328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020845269 -0.011918643 0.001769527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013195407 -0.007394562 0.000319315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007897088 0.004415308 0.012957706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006989044 0.003470846 -0.013866867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018131418 0.009728438 -0.000520162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009210867 -0.010616952 0.000231696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005929758 0.003288853 0.011310915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005302065 0.002767795 -0.011541994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012758587 0.005021346 -0.000333358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003132339 0.018453346 -0.000357488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019981970 -0.014520258 0.000785733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004938156 -0.012147073 0.000157384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017744830 -0.013054778 -0.000143306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000730560 0.002878227 -0.004869637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007069896 0.010364136 0.008840305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002020147 0.002750513 -0.003366124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001644035 0.012154324 0.006973210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002919548 -0.002256440 0.006775374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004901254 -0.000723823 -0.004862156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002283497 -0.008492231 0.004229526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000102394 -0.007974129 -0.002437948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001207192 -0.008924671 0.006672703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004524283 -0.002365917 0.005010357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004839795 -0.002660196 -0.004577350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006050343 0.003215570 0.000026214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006302980 -0.001370209 -0.000016556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003764044 0.001496324 0.005693902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003474638 0.001108637 -0.005959021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005815285 0.001622281 -0.000141744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005821910 -0.003668638 -0.000062287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006411437 0.002337029 -0.000191051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006063222 -0.005342342 -0.003533465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005931726 -0.005239515 0.004012234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005136370 0.003803199 -0.000178244</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.031858630</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008641954</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">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">-902.496197478978</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.496248122395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050643417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.496158534305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000089588090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.496158233941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000300364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.496158870343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000636402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.496158916124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.496158954028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.496158955633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.496158955766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.496158955852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</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">-902.496158956</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.978678699159e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.925483178093e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.712823651117e+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=516428563.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212170 IEndB=      212170 NGot=   939524096 MDV=   431192546</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192546 LenY=   431128601</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=  31878 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">
                  <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="252">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="252">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="252">-18.808660 -18.745744 -13.976726 -9.983370 -9.981636 -9.962970 -9.924934 -9.920915 -9.917191 -9.915440 -9.914804 -9.913713 -9.913696 -9.910513 -9.903066 -9.902201 -9.901989 -9.900999 -9.899872 -9.899359 -9.895477 -0.984655 -0.940191 -0.818588 -0.788660 -0.772275 -0.715355 -0.705310 -0.690832 -0.684527 -0.668652 -0.651720 -0.632872 -0.580350 -0.566835 -0.552695 -0.542038 -0.540637 -0.516033 -0.498840 -0.483515 -0.454555 -0.442597 -0.436877 -0.431100 -0.426001 -0.412288 -0.410667 -0.405184 -0.398272 -0.392645 -0.387139 -0.382174 -0.374779 -0.367336 -0.358238 -0.355418 -0.348928 -0.338654 -0.337867 -0.326479 -0.319949 -0.313833 -0.306293 -0.302368 -0.298147 -0.290993 -0.289430 -0.286565 -0.282556 -0.240065 -0.221077 -0.213416 -0.207925 -0.197656 -0.165345 -0.087354 -0.048990 -0.033189 -0.031864 0.000170 0.031504 0.065431 0.078562 0.080343 0.092465 0.096672 0.100491 0.103876 0.106344 0.116265 0.129557 0.133080 0.138579 0.140873 0.142122 0.147410 0.150839 0.155868 0.157277 0.160143 0.170074 0.170884 0.173069 0.177652 0.183586 0.187794 0.191184 0.195625 0.199060 0.201719 0.220039 0.220287 0.225648 0.237668 0.241068 0.245065 0.250697 0.257600 0.268170 0.270829 0.275767 0.278756 0.287919 0.289870 0.291718 0.294940 0.302923 0.314311 0.317987 0.324521 0.327966 0.331215 0.334019 0.343464 0.349856 0.357034 0.359441 0.360950 0.365764 0.373717 0.375304 0.376521 0.390363 0.399474 0.400553 0.404107 0.406816 0.409940 0.412011 0.420124 0.422300 0.424721 0.438927 0.439690 0.452330 0.456722 0.465029 0.471152 0.486206 0.493495 0.496573 0.504800 0.509082 0.526509 0.540756 0.552991 0.568588 0.592918 0.602450 0.614994 0.619337 0.631324 0.635260 0.647098 0.660226 0.669132 0.674177 0.711945 0.738982 0.742105 0.746991 0.763073 0.771045 0.791278 0.810418 0.815476 0.818595 0.863676 0.881802 0.899843 0.904146 0.905025 0.920139 0.922910 0.940839 0.943653 0.959214 0.975459 0.987887 0.990573 1.013126 1.019780 1.034152 1.038669 1.040191 1.051949 1.057080 1.069245 1.101416 1.102829 1.115934 1.132553 1.145396 1.160974 1.164715 1.172239 1.198618 1.213116 1.225665 1.249975 1.302158 1.322354 1.326921 1.364451 1.423132 1.466739 1.492854 1.583919 1.674787 1.766986 22.294080 22.335350 22.495685 22.501636 22.526511 22.557597 22.558063 22.562380 22.579821 22.601042 22.646680 22.669526 22.675950 22.680346 22.689061 22.716419 22.775885 22.781488 31.523701 41.540615 41.551941</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="252">29.116345 29.117215 22.048945 15.956074 15.957011 15.958245 15.954286 15.954108 15.953334 15.958961 15.954401 15.954332 15.958649 15.955855 15.955058 15.956038 15.955913 15.956364 15.955026 15.955090 15.956424 2.545552 2.608499 1.736161 1.555734 1.483730 1.563494 1.571698 1.640407 1.579048 1.602759 1.622627 1.624440 1.649265 1.495944 1.504322 1.457384 1.436469 1.400616 1.241009 1.753694 1.008997 1.342870 1.212028 1.304215 1.172700 1.088484 1.231973 1.387354 1.262059 1.349963 1.384247 1.367908 1.232858 1.195119 1.548352 1.124622 1.649244 1.452400 1.271533 1.271354 1.537518 1.559270 1.295565 1.166026 1.252741 1.971154 1.527958 1.260367 1.708870 1.153535 1.131230 1.217359 1.764511 2.310141 1.658885 1.855480 1.390982 1.368121 1.433772 1.832128 1.916092 1.166289 1.261217 1.192130 1.301320 1.268442 1.171084 1.751974 1.334296 1.128480 1.249234 1.092803 1.322356 1.459477 1.322420 1.396492 1.310383 1.345962 1.202078 1.337536 1.244599 1.353451 1.294425 1.651826 1.422980 1.460615 1.304971 1.226410 1.382402 1.292591 1.106853 1.486705 1.241925 1.404955 1.573568 1.431401 1.391453 1.610951 1.173478 1.285265 1.692072 1.723397 1.474302 1.374638 1.399050 1.273169 1.231818 1.334197 1.741745 1.345446 1.770809 1.801692 1.465592 1.641159 1.532838 1.770350 1.766331 1.981997 1.871388 1.663486 1.614600 1.689207 1.942787 1.736944 1.794182 1.808979 1.760830 1.710489 1.928477 1.827119 2.147653 1.927943 2.289900 2.212476 2.074734 1.578435 2.300958 1.986294 1.933957 1.685558 1.719982 2.418855 1.815435 2.623653 2.207990 2.288313 2.196253 2.455448 2.775280 2.181933 2.522739 2.913033 2.676489 2.037552 2.247246 1.800960 2.222844 2.519956 2.733468 2.437139 2.220744 2.742067 2.275223 2.496509 2.559866 2.644577 2.410258 2.827779 2.802397 2.811086 2.894499 2.843362 2.892271 2.974976 2.963991 2.830804 2.835736 2.957377 2.815159 2.962228 2.910249 2.661640 2.648161 3.050783 2.988990 2.806879 2.711548 2.666612 2.667971 2.833204 2.743374 2.790836 2.571446 2.870638 2.798028 2.611575 2.649561 2.635537 2.661439 2.770279 2.782733 2.676776 2.801407 2.807879 2.931783 2.997262 2.924453 3.497587 5.119396 5.374692 57.409780 57.407794 57.408098 57.396225 57.410285 57.406961 57.406476 57.407005 57.399649 57.404984 57.396639 57.389718 57.383527 57.392961 57.388588 57.398932 57.381203 57.381856 80.072384 105.841987 105.844437</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.978678699159D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3189.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T20:46:26.000+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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.222767 -0.225359 -0.239843 -0.389094 -0.396128 -0.573326 -0.530242 0.510850 0.095344 0.327558 -0.428019 -0.427904 -0.355083 -0.369908 -0.237445 -0.236493 -0.248499 -0.356437 -0.409305 0.351469 -0.565429 0.231783 0.203813 0.233643 0.203598 0.195595 0.227847 0.212572 0.249483 0.230730 0.240062 0.245233 0.284768 0.256232 0.228394 0.229000 0.258525 0.253492 0.231400 0.227610 0.226922 0.255356</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.231618 -0.255163 -0.277252 -0.364630 -0.381922 -0.572107 -0.523385 0.493945 0.108429 0.293329 -0.409869 -0.412526 -0.335588 -0.342432 -0.228329 -0.227542 -0.243661 -0.354798 -0.371075 0.325877 -0.537031 0.225303 0.198713 0.231522 0.204651 0.193510 0.228007 0.216556 0.254495 0.234892 0.229236 0.233905 0.280081 0.245263 0.222863 0.223334 0.255950 0.242265 0.226643 0.225358 0.224718 0.250084</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">9.05746170e-01 -1.74806726e+00 3.61241457e-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">2.3022 -4.4431 0.9182</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0877</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.9000 -126.1034 -120.8946</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-22.9053 -1.3432 -1.3864</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.0660 -10.1374 -4.9286 -22.9053 -1.3432 -1.3864</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">151.8531 -12.2863 -1.3196 78.2017 -79.5444 -5.7046 -41.9424 2.7102 0.3240 3.4649</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-18300.0389 -944.5656 -405.1365 -1272.6301 -4.0033 2.4400 -8.3201 23.4158 -6.9350 -3335.7572 -3370.9203 -230.8095 9.9863 -6.9460 25.2282</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">-902.496159</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.684E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.779E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.2011862,-7.5368761,-3.6643101,-17.0295377,-0.9986179,-1.0307179</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H21N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9057462 -1.7480673 0.3612415</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="1.77053402"
                        y3="2.27330904"
                        z3="0.01323146">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000863 -0.000011349 -0.000001813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005600 -0.000012016 0.000000455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000009807 -0.000032756 -0.000010087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000028951 0.000028361 0.000010911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000019344 0.000021576 0.000007585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000017628 -0.000002921 0.000004461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004353 0.000031887 -0.000018414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000007147 -0.000002832 -0.000009034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006067 -0.000006621 0.000001849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009716 -0.000010553 -0.000008111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004487 0.000012132 0.000001327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006516 -0.000011223 0.000006243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010142 0.000004417 -0.000009908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004631 0.000002230 0.000004434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008237 -0.000002385 -0.000002102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001009 -0.000005670 0.000009303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001532 -0.000004704 -0.000003249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006098 0.000000197 -0.000004966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000012843 0.000000545 0.000002457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000009815 0.000016016 0.000000813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002091 0.000009422 0.000002023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000817 -0.000007819 0.000001345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009707 -0.000008920 -0.000009520</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000073 -0.000005631 -0.000003619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005790 -0.000008518 -0.000009941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003676 0.000000090 -0.000000557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003053 0.000005041 0.000007395</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002544 -0.000005189 0.000005447</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000772 0.000002621 -0.000000401</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000008025 -0.000003448 -0.000007181</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002023 0.000002305 -0.000002253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000964 -0.000009765 0.000003172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000641 -0.000004033 -0.000008378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000003910 0.000009049 0.000005697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000003700 -0.000003814 -0.000000203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000002669 -0.000000950 0.000006462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000002847 0.000005106 0.000003155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000005714 0.000001853 0.000002758</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="7.53133473"
                        y3="-0.56031237"
                        z3="-0.12058387"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.53210168"
                        y3="-0.42397391"
                        z3="0.22900116"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.92354308"
                        y3="0.07308982"
                        z3="0.16615112"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.49701603"
                        y3="0.63552594"
                        z3="0.21407255"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.92328015"
                        y3="-1.11130841"
                        z3="0.12980123"/>
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                        id="a7"
                        x3="0.90078537"
                        y3="-0.00000199"
                        z3="0.13978837"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.36523493"
                        y3="-0.64134464"
                        z3="0.01570834"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.03042002"
                        y3="1.03120314"
                        z3="0.05327615"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.44585825"
                        y3="0.54612035"
                        z3="0.01143664"/>
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                        id="a11"
                        x3="-6.13137677"
                        y3="-0.348391"
                        z3="1.17360647"/>
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                        id="a12"
                        x3="-5.96345984"
                        y3="-0.44358736"
                        z3="-1.25591523"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.49729785"
                        y3="1.50866284"
                        z3="-0.03485122"/>
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                        id="a14"
                        x3="3.79074103"
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                        z3="1.06632343"/>
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                        id="a16"
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                        z3="-1.36946704"/>
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                        x3="-8.0408621"
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                        z3="-0.20714975"/>
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                        id="a18"
                        x3="5.8389966"
                        y3="1.11231682"
                        z3="-0.07645344"/>
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                        y3="-1.24781499"
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                        x3="6.16574626"
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                        z3="-0.07568301"/>
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                        z3="-0.12773542"/>
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                        z3="-0.75949493"/>
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                        x3="-3.64789078"
                        y3="-1.75793237"
                        z3="-0.72359444"/>
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                        id="a28"
                        x3="1.07490494"
                        y3="-0.65025319"
                        z3="1.02330701"/>
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                        id="a29"
                        x3="0.9400339"
                        y3="-0.67059793"
                        z3="-0.74208725"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.40487324"
                        y3="-1.05924326"
                        z3="1.03167279"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.6871548"
                        y3="-0.50202968"
                        z3="2.16543766"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.38680846"
                        y3="-0.6710656"
                        z3="-2.16148089"/>
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                        id="a33"
                        x3="4.2220577"
                        y3="2.56841626"
                        z3="-0.03728473"/>
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                        id="a34"
                        x3="3.00677943"
                        y3="-1.59461878"
                        z3="0.04187532"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.03464388"
                        y3="0.34750306"
                        z3="1.97219655"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.73475365"
                        y3="0.1770796"
                        z3="-2.36045995"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.65378055"
                        y3="1.84158768"
                        z3="-0.11093067"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.3717015"
                        y3="-2.31618453"
                        z3="-0.03358584"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-9.0695084"
                        y3="0.69160713"
                        z3="-0.2925466"/>
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                        id="a40"
                        x3="7.5385755"
                        y3="-2.4961316"
                        z3="-1.01739126"/>
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                        id="a41"
                        x3="7.60174612"
                        y3="-2.48741916"
                        z3="0.7924412"/>
                  <atom elementType="H"
                        id="a42"
                        x3="9.0342331"
                        y3="-1.95244036"
                        z3="-0.16621233"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H21NO2/c1-21-17-9-7-16(8-10-17)18(20)12-14-19-13-11-15-5-3-2-4-6-15/h2-10,19H,11-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,15,16,11,12,13,14,18,19,6,7,4,5,8,10,20,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,20.1/rA:42O1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s9;s8;s8;s10;s10;s11;s12;s15s16;s13;s14;s2s18s19;s2;s4;s4;s5;s5;s6;s6;s7;s7;s3;s11;s12;s13;s14;s15;s16;s18;s19;s17;s21;s21;s21;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000090393</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H21NO2)]</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="1.77053"
                        y3="2.27331"
                        z3="0.01323"/>
                  <atom elementType="O"
                        id="a2"
                        x3="7.53134"
                        y3="-0.56031"
                        z3="-0.12058"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.5321"
                        y3="-0.42397"
                        z3="0.2290"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.92354"
                        y3="0.07309"
                        z3="0.16615"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.49702"
                        y3="0.63553"
                        z3="0.21407"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.92328"
                        y3="-1.11131"
                        z3="0.1298"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.90079"
                        y3="0.0000"
                        z3="0.13979"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.36524"
                        y3="-0.64135"
                        z3="0.01571"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.03042"
                        y3="1.0312"
                        z3="0.05328"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.44586"
                        y3="0.54612"
                        z3="0.01144"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.13138"
                        y3="-0.34839"
                        z3="1.17361"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.96346"
                        y3="-0.44359"
                        z3="-1.25592"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.4973"
                        y3="1.50866"
                        z3="-0.03485"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.79074"
                        y3="-0.83052"
                        z3="0.01179"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-7.45712"
                        y3="0.12967"
                        z3="1.06632"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-7.28858"
                        y3="0.03436"
                        z3="-1.36947"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-8.04086"
                        y3="0.32347"
                        z3="-0.20715"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.8390"
                        y3="1.11232"
                        z3="-0.07645"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.13685"
                        y3="-1.24782"
                        z3="-0.03218"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.16575"
                        y3="-0.27128"
                        z3="-0.07568"/>
                  <atom elementType="C"
                        id="a21"
                        x3="7.93565"
                        y3="-1.97079"
                        z3="-0.12774"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.03309"
                        y3="0.6709"
                        z3="-0.7595"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.19017"
                        y3="0.75038"
                        z3="1.01588"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.65653"
                        y3="1.26652"
                        z3="-0.67922"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.54908"
                        y3="1.32376"
                        z3="1.09063"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.79217"
                        y3="-1.71382"
                        z3="1.05178"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.64789"
                        y3="-1.75793"
                        z3="-0.72359"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.0749"
                        y3="-0.65025"
                        z3="1.02331"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.94003"
                        y3="-0.6706"
                        z3="-0.74209"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.40487"
                        y3="-1.05924"
                        z3="1.03167"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.68716"
                        y3="-0.50203"
                        z3="2.16544"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.38681"
                        y3="-0.67107"
                        z3="-2.16148"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.22206"
                        y3="2.56842"
                        z3="-0.03729"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.00678"
                        y3="-1.59462"
                        z3="0.04188"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.03464"
                        y3="0.3475"
                        z3="1.9722"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.73475"
                        y3="0.17708"
                        z3="-2.36046"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.65378"
                        y3="1.84159"
                        z3="-0.11093"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.3717"
                        y3="-2.31618"
                        z3="-0.03359"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-9.06951"
                        y3="0.69161"
                        z3="-0.29255"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.53858"
                        y3="-2.49613"
                        z3="-1.01739"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.60175"
                        y3="-2.48742"
                        z3="0.79244"/>
                  <atom elementType="H"
                        id="a42"
                        x3="9.03423"
                        y3="-1.95244"
                        z3="-0.16621"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
               </bondArray>
               <formula concise="C 18 H 21 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</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/C18H21NO2/c1-21-17-9-7-16(8-10-17)18(20)12-14-19-13-11-15-5-3-2-4-6-15/h2-10,19H,11-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,15,16,11,12,13,14,18,19,6,7,4,5,8,10,20,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,20.1/rA:42O1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s9;s8;s8;s10;s10;s11;s12;s15s16;s13;s14;s2s18s19;s2;s4;s4;s5;s5;s6;s6;s7;s7;s3;s11;s12;s13;s14;s15;s16;s18;s19;s17;s21;s21;s21;/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-12780.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=000090393-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">000090393</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000094 0.000018 0.073299 0.026624</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">-9.729676e-07</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">1412.2954848911</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">588</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="1.770534"
                                 y3="2.273309"
                                 z3="0.013231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="7.531335"
                                 y3="-0.560312"
                                 z3="-0.120584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.532102"
                                 y3="-0.423974"
                                 z3="0.229001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.923543"
                                 y3="0.07309"
                                 z3="0.166151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.497016"
                                 y3="0.635526"
                                 z3="0.214073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.92328"
                                 y3="-1.111308"
                                 z3="0.129801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.900785"
                                 y3="-0.000002"
                                 z3="0.139788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.365235"
                                 y3="-0.641345"
                                 z3="0.015708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.03042"
                                 y3="1.031203"
                                 z3="0.053276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.445858"
                                 y3="0.54612"
                                 z3="0.011437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.131377"
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                           <atom elementType="C"
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                                 x3="-7.457117"
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                                 id="a16"
                                 x3="-7.288576"
                                 y3="0.034355"
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                           <atom elementType="C"
                                 id="a17"
                                 x3="-8.040862"
                                 y3="0.323467"
                                 z3="-0.20715">
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                           <atom elementType="C"
                                 id="a18"
                                 x3="5.838997"
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                                 id="a19"
                                 x3="5.13685"
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                                 id="a20"
                                 x3="6.165746"
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                           <atom elementType="C"
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                                 x3="-3.033092"
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                                 id="a37"
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                                 z3="-0.110931">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.371701"
                                 y3="-2.316185"
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
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                                 z3="-0.292547">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.538576"
                                 y3="-2.496132"
                                 z3="-1.017391">
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                           <atom elementType="H"
                                 id="a41"
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                                 y3="-2.487419"
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
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                                 y3="-1.95244"
                                 z3="-0.166212">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 21 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21NO2/c1-21-17-9-7-16(8-10-17)18(20)12-14-19-13-11-15-5-3-2-4-6-15/h2-10,19H,11-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,15,16,11,12,13,14,18,19,6,7,4,5,8,10,20,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,20.1/rA:42O1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s9;s8;s8;s10;s10;s11;s12;s15s16;s13;s14;s2s18s19;s2;s4;s4;s5;s5;s6;s6;s7;s7;s3;s11;s12;s13;s14;s15;s16;s18;s19;s17;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.678526 2.166689 10.824400 10.691211 1.094915 3.426548 11.982011 11.861318 12.467873 2.176293 3.924346 3.441405 5.865439 7.533881 7.704251 5.089951 5.058171 9.151581 9.006909 4.624852 4.664723 6.779744 10.605288 10.360345 0.000000 4.060787 4.644114 4.691148 6.161608 4.156895 6.947448 2.643407 8.426152 2.801490 2.185516 9.291921 9.136428 3.443529 1.095146 10.654378 10.518544 11.215678 3.919562 2.159389 3.426970 4.946118 6.500369 6.697001 4.703816 4.718150 6.874577 6.700541 2.363720 2.395798 4.552911 9.015972 8.726971 4.337514 0.000000 10.182720 15.732246 6.776206 5.427749 7.745308 4.735596 9.127999 3.454188 10.269139 11.648431 2.178174 3.916163 12.744650 12.044528 1.096174 3.438226 2.179488 14.044922 13.418302 14.360633 16.273740 5.708086 4.954374 7.893746 7.600260 4.805706 5.562710 9.213023 9.431263 6.842323 2.503947 5.013563 12.617338 11.375896 0.000000 10.018936 15.447144 6.748294 5.435285 7.695664 4.731668 8.991948 3.454072 10.095260 11.435391 3.916192 2.177781 12.522167 11.810160 3.438339 1.096135 2.179880 13.796306 13.157864 14.094152 15.973731 4.991249 5.690483 7.356273 8.053500 5.546428 4.808955 9.473355 8.865080 7.287143 5.013742 2.504355 12.412936 11.148572 4.346366 0.000000 4.903866 2.557209 8.500412 9.743177 7.259071 10.984160 6.045765 12.273457 4.696717 3.461789 13.034811 12.873530 2.183357 3.918193 14.263031 14.115216 14.773168 1.094028 3.442629 2.168785 4.022153 9.778888 9.968136 7.354879 7.320728 11.095526 10.929609 6.214469 6.273463 8.640733 12.766092 12.469722 2.539090 5.013132 14.910451 14.658135 0.000000 5.833871 2.784722 7.163233 8.634790 6.573870 9.374172 5.038239 10.866891 4.730403 3.450172 11.732448 11.553640 3.923524 2.169951 13.106127 12.945742 13.670945 3.460467 1.093879 2.194065 2.588825 8.949310 9.154821 7.042167 7.040503 9.247561 9.063156 4.728087 4.780126 6.973997 11.420384 11.089629 5.018069 2.473703 13.814792 13.542890 4.351642 0.000000 10.959096 16.648870 7.637344 6.194018 8.587632 5.469236 10.003598 3.948851 11.110505 12.519903 3.444389 3.444456 13.593830 12.953591 2.182226 2.182534 1.095871 14.916005 14.340494 15.267192 17.213107 6.054485 6.023462 8.441463 8.655088 5.953453 5.964895 10.317033 10.111806 7.972808 4.348192 4.348801 13.425844 12.295340 2.513646 2.514472 15.766333 14.753386 0.000000 7.555135 2.133475 9.387467 10.837786 8.711746 11.602066 7.185402 13.077303 6.627835 5.202319 14.010028 13.659239 5.123782 4.228444 15.365789 15.045656 15.853249 4.098150 2.880489 2.778749 1.106861 11.038875 11.392099 9.023945 9.189422 11.544664 11.214647 7.025010 6.851943 9.287012 13.748702 13.103639 6.132662 4.740459 16.110527 15.563563 4.518888 2.386546 16.926770 0.000000 7.568007 2.133615 9.380962 10.850353 8.699267 11.625790 7.177470 13.120743 6.630742 5.204203 13.903935 13.870394 5.127444 4.228294 15.287037 15.256306 15.924555 4.101263 2.879641 2.779750 1.106853 11.201931 11.269366 9.190042 9.002773 11.423091 11.374746 6.784404 7.073473 9.122286 13.506361 13.443486 6.137769 4.740692 15.935034 15.882335 4.522723 2.384270 17.006296 1.810955 0.000000 8.405384 2.049099 10.683625 12.132668 9.883668 12.988159 8.370103 14.460178 7.616016 6.124075 15.308945 15.112739 5.707913 5.365127 16.667901 16.487246 17.226152 4.428355 3.962834 3.326066 1.099406 12.363423 12.575313 10.224269 10.205537 12.886312 12.695857 8.152395 8.215279 10.545504 14.975298 14.614699 6.603922 6.041650 17.355376 17.045483 4.479314 3.682939 18.296240 1.804743 1.804782 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H21NO2</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="-1.67593"
                                 y3="2.336174"
                                 z3="0.041356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-7.472712"
                                 y3="-0.425682"
                                 z3="0.101527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.592354"
                                 y3="-0.397599"
                                 z3="-0.230868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.989916"
                                 y3="0.080024"
                                 z3="-0.154535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.570868"
                                 y3="0.674467"
                                 z3="-0.193342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.974366"
                                 y3="-1.117614"
                                 z3="-0.143704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.835075"
                                 y3="0.05538"
                                 z3="-0.135749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.421998"
                                 y3="-0.6689"
                                 z3="-0.016682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.951596"
                                 y3="1.098739"
                                 z3="-0.027449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.373192"
                                 y3="0.631012"
                                 z3="0.001115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.193945"
                                 y3="-0.359446"
                                 z3="-1.166403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.020367"
                                 y3="-0.507895"
                                 z3="1.260048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.412328"
                                 y3="1.605647"
                                 z3="0.067754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.73564"
                                 y3="-0.74073"
                                 z3="-0.031216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="7.525487"
                                 y3="0.099004"
                                 z3="-1.046184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="7.351272"
                                 y3="-0.049694"
                                 z3="1.386531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="8.109324"
                                 y3="0.256197"
                                 z3="0.232282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.759057"
                                 y3="1.225687"
                                 z3="0.098222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.087051"
                                 y3="-1.141627"
                                 z3="0.001141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.10346"
                                 y3="-0.153229"
                                 z3="0.065347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.895037"
                                 y3="-1.830657"
                                 z3="0.075837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.105398"
                                 y3="0.655101"
                                 z3="0.784692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.266733"
                                 y3="0.773052"
                                 z3="-0.988157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.73679"
                                 y3="1.282813"
                                 z3="0.714375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.633329"
                                 y3="1.3818"
                                 z3="-1.05387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.837257"
                                 y3="-1.6972"
                                 z3="-1.079405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.68917"
                                 y3="-1.779959"
                                 z3="0.694274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.01587"
                                 y3="-0.572255"
                                 z3="-1.034157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.88451"
                                 y3="-0.634606"
                                 z3="0.730518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.458489"
                                 y3="-1.012703"
                                 z3="-1.048036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.749617"
                                 y3="-0.484705"
                                 z3="-2.16217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.439194"
                                 y3="-0.748567"
                                 z3="2.159291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.123571"
                                 y3="2.661453"
                                 z3="0.094817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.961454"
                                 y3="-1.513928"
                                 z3="-0.077532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.107413"
                                 y3="0.330035"
                                 z3="-1.945954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.797419"
                                 y3="0.064649"
                                 z3="2.381212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.564515"
                                 y3="1.964366"
                                 z3="0.148091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.335539"
                                 y3="-2.206652"
                                 z3="-0.022221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="9.142432"
                                 y3="0.609076"
                                 z3="0.327653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.506339"
                                 y3="-2.381209"
                                 z3="0.953873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.566071"
                                 y3="-2.330392"
                                 z3="-0.855383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-8.99336"
                                 y3="-1.799108"
                                 z3="0.113028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 21 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H21NO2/c1-21-17-9-7-16(8-10-17)18(20)12-14-19-13-11-15-5-3-2-4-6-15/h2-10,19H,11-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,15,16,11,12,13,14,18,19,6,7,4,5,8,10,20,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,20.1/rA:42O1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s9;s8;s8;s10;s10;s11;s12;s15s16;s13;s14;s2s18s19;s2;s4;s4;s5;s5;s6;s6;s7;s7;s3;s11;s12;s13;s14;s15;s16;s18;s19;s17;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2509198 0.0642904 0.0627117</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14196 NPrTT= 72135 LenC2= 10361 LenP2D= 32382.</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= 252 RedAO= T EigKep= 6.40D-04 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 229 230 230 230 230 MxSgAt= 42 MxSgA2= 42.</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">-902.148691459375</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.266908578616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118217119240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.358617602591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091709023975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.463432173251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.895185429340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.146406684633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.682974511381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.476364787966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.329958103333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.492730554305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016365766340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.495474851111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002744296806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.496246315729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000771464618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.496273985356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027669626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.496276852205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002866849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.496181170241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000095681964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.496181421477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000251236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.496181321594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000099883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.496181482973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000161378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.496181493140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.496181493359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.496181493418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-902.496181493456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-902.496181493</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">8.978677589887e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.925482925975e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.712823500602e+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=516428983.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212590 IEndB=      212590 NGot=   939524096 MDV=   431192126</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   431192126 LenY=   431128181</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=  31878 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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 939523420 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=516228890.</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= 31878 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 6.12D+02 1.68D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.65D+02 3.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 8.32D-01 7.90D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 3.53D-04 2.18D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 7.94D-08 2.23D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 5.31D-12 2.14D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.46D-15 2.96D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 590 with 129 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 214.89 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">326.847 35.687 171.300 -0.429 1.038 146.515</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">515.755 88.186 349.175 -2.147 3.732 277.265</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">PT2881.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T20:58:36.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.80866 -18.74574 -13.97673 -9.98337 -9.98164 -9.96297 -9.92494 -9.92092 -9.91719 -9.91544 -9.91481 -9.91372 -9.91370 -9.91052 -9.90307 -9.90221 -9.90199 -9.90100 -9.89988 -9.89936 -9.89548 -0.98466 -0.94019 -0.81859 -0.78866 -0.77228 -0.71536 -0.70531 -0.69083 -0.68453 -0.66865 -0.65172 -0.63287 -0.58035 -0.56684 -0.55270 -0.54204 -0.54064 -0.51603 -0.49884 -0.48351 -0.45456 -0.44260 -0.43688 -0.43110 -0.42600 -0.41229 -0.41067 -0.40519 -0.39827 -0.39264 -0.38714 -0.38217 -0.37478 -0.36734 -0.35824 -0.35542 -0.34893 -0.33865 -0.33787 -0.32648 -0.31995 -0.31383 -0.30629 -0.30237 -0.29815 -0.29099 -0.28943 -0.28657 -0.28256 -0.24007 -0.22108 -0.21342 -0.20792 -0.19766 -0.16535</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="176">-0.08735 -0.04899 -0.03319 -0.03187 0.00017 0.03150 0.06543 0.07856 0.08034 0.09246 0.09667 0.10049 0.10388 0.10634 0.11626 0.12956 0.13308 0.13858 0.14087 0.14212 0.14741 0.15084 0.15587 0.15728 0.16014 0.17007 0.17088 0.17307 0.17765 0.18359 0.18779 0.19118 0.19562 0.19906 0.20172 0.22004 0.22029 0.22565 0.23766 0.24107 0.24506 0.25069 0.25760 0.26817 0.27082 0.27576 0.27876 0.28792 0.28985 0.29170 0.29492 0.30292 0.31431 0.31799 0.32452 0.32797 0.33121 0.33402 0.34346 0.34985 0.35703 0.35944 0.36095 0.36576 0.37372 0.37531 0.37652 0.39036 0.39947 0.40055 0.40411 0.40679 0.40993 0.41200 0.42012 0.42230 0.42472 0.43893 0.43969 0.45233 0.45672 0.46502 0.47115 0.48621 0.49350 0.49658 0.50480 0.50908 0.52651 0.54075 0.55299 0.56858 0.59291 0.60245 0.61500 0.61934 0.63133 0.63526 0.64710 0.66022 0.66914 0.67419 0.71194 0.73898 0.74211 0.74700 0.76308 0.77105 0.79128 0.81042 0.81548 0.81859 0.86367 0.88180 0.89984 0.90415 0.90502 0.92014 0.92291 0.94084 0.94365 0.95922 0.97546 0.98789 0.99057 1.01313 1.01978 1.03416 1.03867 1.04018 1.05195 1.05708 1.06925 1.10141 1.10283 1.11591 1.13255 1.14540 1.16098 1.16472 1.17224 1.19862 1.21311 1.22566 1.24998 1.30216 1.32235 1.32692 1.36445 1.42313 1.46674 1.49286 1.58392 1.67479 1.76699 22.29408 22.33535 22.49569 22.50164 22.52651 22.55759 22.55806 22.56238 22.57982 22.60104 22.64668 22.66953 22.67595 22.68034 22.68906 22.71642 22.77588 22.78148 31.52370 41.54062 41.55194</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.231620 -0.255165 -0.277258 -0.364596 -0.381938 -0.572171 -0.523393 0.493961 0.108425 0.293391 -0.409886 -0.412544 -0.335606 -0.342468 -0.228327 -0.227544 -0.243651 -0.354802 -0.371085 0.325877 -0.537019 0.225304 0.198711 0.231524 0.204658 0.193522 0.228024 0.216558 0.254499 0.234894 0.229242 0.233919 0.280085 0.245267 0.222862 0.223339 0.255953 0.242267 0.226639 0.225354 0.224716 0.250083</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O N 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="21">-0.231620 -0.255165 -0.042365 0.059419 0.054243 -0.150625 -0.052337 0.493961 0.108425 0.293391 -0.180644 -0.178624 -0.055522 -0.097201 -0.005465 -0.004205 -0.017011 -0.098849 -0.128818 0.325877 0.163134</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">-9.27311845e-01 -1.72763224e+00 -4.02471549e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.26847421e+02 3.56868208e+01 1.71300039e+02 -4.29205100e-01 1.03758015e+00 1.46514781e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.8677 -0.0008 0.0004 0.0008 3.4223 10.1184 13.3092 23.3660 26.5080</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">13.1147 23.2647 26.3759 37.0300 53.6910 64.7114 69.4227 93.0159 120.9924 133.9665 139.2309 152.8520 160.7647 216.6017 218.9566 266.3044 288.1640 295.0718 339.1822 378.7810 392.5714 404.1562 414.4748 465.9095 480.6604 491.1439 521.0793 572.1634 578.3214 595.5252 617.8348 629.3959 683.1364 706.0003 734.1662 744.2851 760.9047 793.0811 798.7557 802.0966 817.9339 819.3876 854.2305 856.2596 917.3664 948.3480 968.8913 975.9334 985.2634 990.0424 993.4941 996.4859 1000.4833 1006.5323 1014.6181 1025.8924 1033.6406 1064.2662 1089.8092 1103.3618 1111.1183 1113.1571 1139.8578 1142.2339 1154.8315 1171.6357 1178.7042 1187.0595 1207.2246 1216.2298 1226.8505 1238.5393 1266.3285 1278.9767 1285.1620 1300.0609 1309.5836 1326.9056 1346.3427 1377.0154 1382.3883 1390.5571 1430.4057 1435.0171 1438.3495 1439.5305 1449.9721 1468.5789 1470.6996 1475.2687 1484.3426 1485.1650 1495.3204 1499.3307 1555.6310 1591.1932 1593.1778 1614.7449 1620.3160 2867.4019 2904.1248 2962.6516 2965.9113 2975.8407 3011.0237 3015.6383 3043.0862 3052.0076 3056.8101 3113.8345 3115.8035 3130.9551 3131.1215 3140.8775 3142.7548 3151.7491 3161.3982 3165.6867 3173.0195 3406.2392</array>
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                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H21NO2/c1-21-17-9-7-16(8-10-17)18(20)12-14-19-13-11-15-5-3-2-4-6-15/h2-10,19H,11-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,15,16,11,12,13,14,18,19,6,7,4,5,8,10,20,9,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,20.1/rA:42O1ONCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s9;s8;s8;s10;s10;s11;s12;s15s16;s13;s14;s2s18s19;s2;s4;s4;s5;s5;s6;s6;s7;s7;s3;s11;s12;s13;s14;s15;s16;s18;s19;s17;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
