<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" 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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-MILES</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">GMALLOCI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">remark line goes here</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Oct-2021</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">44</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">44</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#B3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF(Conver=8)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,Solvent=Water)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt(Tight)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Int=UltraFine</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="1" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N" id="a1" x3="-2.8670" y3="3.9740" z3="-0.1040"/>
                  <atom elementType="H" id="a2" x3="-3.7220" y3="3.5140" z3="-0.3200"/>
                  <atom elementType="H" id="a3" x3="-2.8000" y3="4.8820" z3="-0.5040"/>
                  <atom elementType="C" id="a4" x3="-1.7260" y3="3.2020" z3="-0.1130"/>
                  <atom elementType="C" id="a5" x3="-0.4570" y3="3.8410" z3="-0.1320"/>
                  <atom elementType="C" id="a6" x3="0.7010" y3="3.1360" z3="-0.0920"/>
                  <atom elementType="H" id="a7" x3="1.6260" y3="3.6770" z3="-0.1110"/>
                  <atom elementType="H" id="a8" x3="-0.4180" y3="4.9150" z3="-0.1730"/>
                  <atom elementType="C" id="a9" x3="-1.7560" y3="1.8380" z3="-0.0490"/>
                  <atom elementType="H" id="a10" x3="-2.7000" y3="1.3320" z3="-0.0300"/>
                  <atom elementType="C" id="a11" x3="-0.5520" y3="1.0850" z3="0.0030"/>
                  <atom elementType="C" id="a12" x3="0.6960" y3="1.7220" z3="-0.0200"/>
                  <atom elementType="C" id="a13" x3="1.8870" y3="0.9230" z3="0.0320"/>
                  <atom elementType="C" id="a14" x3="3.1880" y3="1.4830" z3="0.0150"/>
                  <atom elementType="C" id="a15" x3="4.3050" y3="0.7180" z3="0.0670"/>
                  <atom elementType="C" id="a16" x3="4.2000" y3="-0.6900" z3="0.1420"/>
                  <atom elementType="C" id="a17" x3="2.9450" y3="-1.2640" z3="0.1600"/>
                  <atom elementType="H" id="a18" x3="2.8890" y3="-2.3310" z3="0.1970"/>
                  <atom elementType="N" id="a19" x3="5.3300" y3="-1.4530" z3="0.1520"/>
                  <atom elementType="H" id="a20" x3="5.2670" y3="-2.4070" z3="0.4180"/>
                  <atom elementType="H" id="a21" x3="6.1960" y3="-1.0150" z3="0.3630"/>
                  <atom elementType="H" id="a22" x3="5.2760" y3="1.1780" z3="0.0460"/>
                  <atom elementType="H" id="a23" x3="3.3060" y3="2.5460" z3="-0.0390"/>
                  <atom elementType="C" id="a24" x3="1.7890" y3="-0.4690" z3="0.1050"/>
                  <atom elementType="N" id="a25" x3="0.5120" y3="-1.0590" z3="0.1300"/>
                  <atom elementType="C" id="a26" x3="0.4300" y3="-2.5470" z3="0.2080"/>
                  <atom elementType="C" id="a27" x3="0.6350" y3="-3.2230" z3="-1.1420"/>
                  <atom elementType="H" id="a28" x3="-0.1700" y3="-2.9750" z3="-1.8230"/>
                  <atom elementType="H" id="a29" x3="0.6300" y3="-4.2980" z3="-0.9980"/>
                  <atom elementType="H" id="a30" x3="1.5720" y3="-2.9460" z3="-1.6080"/>
                  <atom elementType="H" id="a31" x3="-0.5350" y3="-2.7980" z3="0.6040"/>
                  <atom elementType="H" id="a32" x3="1.1570" y3="-2.8640" z3="0.9380"/>
                  <atom elementType="C" id="a33" x3="-0.5930" y3="-0.3360" z3="0.0810"/>
                  <atom elementType="C" id="a34" x3="-1.9270" y3="-1.0200" z3="0.1160"/>
                  <atom elementType="C" id="a35" x3="-2.5540" y3="-1.3830" z3="-1.0690"/>
                  <atom elementType="H" id="a36" x3="-2.0800" y3="-1.1900" z3="-2.0150"/>
                  <atom elementType="C" id="a37" x3="-3.8020" y3="-1.9840" z3="-1.0310"/>
                  <atom elementType="H" id="a38" x3="-4.2850" y3="-2.2650" z3="-1.9490"/>
                  <atom elementType="C" id="a39" x3="-4.4250" y3="-2.2150" z3="0.1840"/>
                  <atom elementType="H" id="a40" x3="-5.3940" y3="-2.6800" z3="0.2110"/>
                  <atom elementType="C" id="a41" x3="-3.8050" y3="-1.8390" z3="1.3660"/>
                  <atom elementType="H" id="a42" x3="-4.2900" y3="-2.0100" z3="2.3090"/>
                  <atom elementType="C" id="a43" x3="-2.5580" y3="-1.2370" z3="1.3350"/>
                  <atom elementType="H" id="a44" x3="-2.0830" y3="-0.9380" z3="2.2520"/>
               </atomArray>
               <bondArray/>
               <formula concise="C21H20N3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2447999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/21C.3N.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;9;11;12;13;14;15;16;17;24;26;27;33;34;35;37;39;41;43;1;19;25;2;3;7;8;10;18;20;21;22;23;28;29;30;31;32;36;38;40;42;44/rA:44nN0H0H0C0C0C0H0H0C0H0C0C0C0C0C0C0C0H0N0H0H0H0H0C0N0C0C0H0H0H0H0H0C0C0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.867,3.974,-.104;-3.722,3.514,-.32;-2.8,4.882,-.504;-1.726,3.202,-.113;-.457,3.841,-.132;.701,3.136,-.092;1.626,3.677,-.111;-.418,4.915,-.173;-1.756,1.838,-.049;-2.7,1.332,-.03;-.552,1.085,.003;.696,1.722,-.02;1.887,.923,.032;3.188,1.483,.015;4.305,.718,.067;4.2,-.69,.142;2.945,-1.264,.16;2.889,-2.331,.197;5.33,-1.453,.152;5.267,-2.407,.418;6.196,-1.015,.363;5.276,1.178,.046;3.306,2.546,-.039;1.789,-.469,.105;.512,-1.059,.13;.43,-2.547,.208;.635,-3.223,-1.142;-.17,-2.975,-1.823;.63,-4.298,-.998;1.572,-2.946,-1.608;-.535,-2.798,.604;1.157,-2.864,.938;-.593,-.336,.081;-1.927,-1.02,.116;-2.554,-1.383,-1.069;-2.08,-1.19,-2.015;-3.802,-1.984,-1.031;-4.285,-2.265,-1.949;-4.425,-2.215,.184;-5.394,-2.68,.211;-3.805,-1.839,1.366;-4.29,-2.01,2.309;-2.558,-1.237,1.335;-2.083,-.938,2.252;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=mol.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=800Mb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=mol</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6,38=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=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,38=5,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</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=10,18=20,19=15,26=6/3(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=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3</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=2,6=8,38=5,53=1/2</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=10,18=20,19=15,26=6/3(-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=2,8=2,9=2,10=2,19=2,28=1/1</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">remark line goes here</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 1 4 4 5 5 6 6 9 9 11 11 12 13 13 14 14 15 15 16 16 17 17 19 19 24 25 25 26 26 26 27 27 27 33 34 34 35 35 37 37 39 39 41 41 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">2 3 4 5 9 6 8 7 12 10 11 12 33 13 14 24 15 23 16 22 17 19 18 24 20 21 25 26 33 27 31 32 28 29 30 34 35 43 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">0.9946 0.9945 1.3777 1.4209 1.3658 1.3563 1.0755 1.0718 1.4158 1.0712 1.421 1.4014 1.4237 1.4351 1.4165 1.3974 1.3548 1.0709 1.4139 1.0747 1.3802 1.3635 1.0691 1.4041 0.9924 0.9931 1.4069 1.4923 1.3214 1.5236 1.0729 1.0779 1.0832 1.0846 1.0825 1.4995 1.3889 1.3897 1.0756 1.3857 1.0747 1.3848 1.0751 1.3867 1.0741 1.3851 1.0751</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">2 2 3 1 1 5 4 4 6 5 5 7 4 4 10 9 9 12 6 6 11 12 12 14 13 13 15 14 14 16 15 15 17 16 16 18 16 16 20 13 13 17 24 24 26 25 25 25 27 27 31 26 26 26 28 28 29 11 11 25 33 33 35 34 34 36 35 35 38 37 37 40 39 39 42 34 34 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 4 4 4 5 5 5 6 6 6 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 41 41 41 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">3 4 4 5 9 9 6 8 8 7 12 12 10 11 11 12 33 33 11 13 13 14 24 24 15 23 23 16 22 22 17 19 19 18 24 24 20 21 21 17 25 25 26 33 33 27 31 32 31 32 32 28 29 30 29 30 30 25 34 34 35 43 43 36 37 37 38 39 39 40 41 41 42 43 43 41 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">113.1313 116.8315 116.9507 119.1926 122.7601 117.9918 121.8939 118.8146 119.2903 118.2924 121.1714 120.5354 119.4661 120.8166 119.7155 120.8693 120.4301 118.7006 117.2548 123.7061 119.039 122.7982 119.8878 117.3139 122.2445 119.6193 118.1361 120.2048 120.1645 119.6298 118.841 119.7419 121.3836 117.591 120.8418 121.5557 119.1627 118.5168 114.9846 120.554 118.8377 120.6074 117.966 121.9307 120.1027 112.873 107.5775 106.9523 110.1365 112.2609 106.7303 110.8227 108.7527 112.6031 107.8767 108.3033 108.3463 121.6036 118.8266 119.5688 120.0589 119.7116 120.1723 120.3021 119.7704 119.9241 119.6532 120.1048 120.2413 119.9767 120.0986 119.9232 120.218 120.0873 119.6945 119.7559 120.2735 119.9705</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="115">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">2 2 3 3 1 1 9 9 1 1 5 5 4 4 8 8 5 5 7 7 4 4 10 10 9 9 33 33 9 9 12 12 6 6 11 11 12 12 24 24 12 12 14 14 13 13 23 23 14 14 22 22 15 15 19 19 15 15 17 17 16 16 18 18 13 13 17 17 24 24 24 33 33 33 24 24 26 26 25 25 25 31 31 31 32 32 32 11 11 25 25 33 33 43 43 33 33 35 35 34 34 36 36 35 35 38 38 37 37 40 40 39 39 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 24 24 24 24 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 33 33 33 33 34 34 34 34 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 41 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 12 12 12 12 11 11 11 11 12 12 12 12 33 33 33 33 13 13 13 13 14 14 14 14 24 24 24 24 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 26 26 33 33 33 33 27 27 27 27 27 27 27 27 27 34 34 34 34 35 35 35 35 43 43 43 43 37 37 37 37 39 39 39 39 41 41 41 41 43 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">5 9 5 9 6 8 6 8 10 11 10 11 7 12 7 12 11 13 11 13 12 33 12 33 6 13 6 13 25 34 25 34 14 24 14 24 15 23 15 23 17 25 17 25 16 22 16 22 17 19 17 19 18 24 18 24 20 21 20 21 13 25 13 25 26 33 26 33 27 31 32 27 31 32 11 34 11 34 28 29 30 28 29 30 28 29 30 35 43 35 43 36 37 36 37 41 44 41 44 38 39 38 39 40 41 40 41 42 43 42 43 34 44 34 44</array>
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                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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 cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 16 out of a maximum of 250</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="126">0.00271 0.00595 0.00732 0.00802 0.00981 0.01500 0.01691 0.01808 0.01844 0.01866 0.01872 0.01902 0.02001 0.02044 0.02057 0.02080 0.02104 0.02170 0.02180 0.02206 0.02230 0.02237 0.02251 0.02260 0.02264 0.02268 0.02271 0.02276 0.02279 0.02282 0.02286 0.02291 0.02385 0.02403 0.02535 0.02772 0.03221 0.04758 0.05363 0.05474 0.05913 0.09611 0.13518 0.14946 0.15938 0.15976 0.15986 0.15996 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16011 0.16017 0.16039 0.16119 0.16151 0.16217 0.16453 0.20621 0.21997 0.22001 0.22342 0.22472 0.23184 0.23512 0.23583 0.24502 0.24735 0.24858 0.24980 0.24996 0.25031 0.25473 0.26868 0.27640 0.30238 0.32413 0.32884 0.33713 0.35487 0.35708 0.35773 0.36536 0.36547 0.36557 0.36593 0.36621 0.36649 0.36687 0.36751 0.36900 0.37050 0.37147 0.37366 0.37631 0.39079 0.40139 0.40625 0.40750 0.42000 0.42451 0.43375 0.43442 0.43529 0.43889 0.44601 0.46231 0.46562 0.47583 0.47728 0.47975 0.48008 0.48156 0.48667 0.48836 0.48990 0.49900 0.50367 0.51219 0.52565 0.54548 0.55565 0.66535</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.57821976e-11</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="240">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
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                  <module cmlx:templateRef="preddelta">
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                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.907412e-11</scalar>
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                  <module cmlx:templateRef="l103.optimizedparam">
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                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
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                  </module>
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               </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="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N" id="a1" x3="-2.8670" y3="3.9740" z3="-0.1040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a2" x3="-3.7220" y3="3.5140" z3="-0.3200">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H" id="a3" x3="-2.8000" y3="4.8820" z3="-0.5040">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="-1.7260" y3="3.2020" z3="-0.1130">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a5" x3="-0.4570" y3="3.8410" z3="-0.1320">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a6" x3="0.7010" y3="3.1360" z3="-0.0920">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="1.6260" y3="3.6770" z3="-0.1110">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a8" x3="-0.4180" y3="4.9150" z3="-0.1730">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a10" x3="-2.7000" y3="1.3320" z3="-0.0300">
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                           <atom elementType="C" id="a11" x3="-0.5520" y3="1.0850" z3="0.0030">
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                           <atom elementType="C" id="a14" x3="3.1880" y3="1.4830" z3="0.0150">
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                           <atom elementType="C" id="a15" x3="4.3050" y3="0.7180" z3="0.0670">
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                           <atom elementType="C" id="a16" x3="4.2000" y3="-0.6900" z3="0.1420">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           <atom elementType="H" id="a20" x3="5.2670" y3="-2.4070" z3="0.4180">
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C21H20N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2447999999999</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/21C.3N.20H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.406931 0.000000 7.313754 7.365705 8.132028 6.148364 6.458244 5.697362 6.345893 7.519688 4.906411 4.990009 3.767993 4.283352 3.767589 4.887199 5.069096 4.203059 2.823760 2.468493 5.020953 4.843580 5.968065 6.114375 5.854147 2.485070 1.492298 0.000000 8.070828 8.065129 8.825944 6.921979 7.218910 6.445443 7.046633 8.262857 5.703091 5.753850 4.612901 5.071058 4.487215 5.477490 5.519245 4.557847 3.296814 2.769314 5.181733 4.955288 6.169685 6.505308 6.452303 3.235930 2.513167 1.523647 0.000000 7.649665 7.548698 8.389822 6.595496 7.028492 6.410875 7.099695 8.064497 5.369119 5.307165 4.468087 5.105152 4.781912 5.876068 6.102129 5.308423 4.069771 3.721910 6.038800 5.908102 7.010432 7.099260 6.763629 3.719530 2.819643 2.160589 1.083185 0.000000 9.025200 8.968106 9.812305 7.911003 8.256806 7.489341 8.085754 9.309044 6.651623 6.612324 5.601412 6.099282 5.468070 6.402304 6.308733 5.202131 3.988151 3.224933 5.613067 5.204105 6.603845 7.256847 7.410870 4.149835 3.431826 2.135518 1.084613 1.752414 0.000000 8.357819 8.450857 9.033869 7.135106 7.235937 6.328319 6.790291 8.234965 6.032638 6.248308 4.832769 5.007928 4.214023 4.986143 4.868245 3.880518 2.800014 2.317485 4.410126 4.248320 5.384699 5.784696 5.969136 3.019435 2.775791 2.182022 1.082522 1.755457 1.757091 0.000000 7.197185 7.131065 8.083334 6.158942 6.680127 6.101186 6.863437 7.752921 4.838362 4.705962 3.929272 4.726006 4.476506 5.703912 6.006349 5.203588 3.828928 3.479585 6.034199 5.818134 6.967319 7.063120 6.612493 3.327795 2.084468 1.072866 2.144304 2.460667 2.484679 3.058480 0.000000 8.002286 8.128105 8.816900 6.797988 6.979034 6.104821 6.641163 8.014224 5.618589 5.780994 4.403352 4.707619 3.961705 4.886031 4.847604 3.823577 2.522346 1.957803 4.474667 4.167895 5.398236 5.839485 5.902612 2.613300 2.080124 1.077923 2.174342 3.065350 2.466208 2.580904 1.725913 0.000000 4.876618 4.977343 5.695665 3.720050 4.184638 3.709333 4.589662 5.260052 2.468956 2.689609 1.423730 2.430450 2.781705 4.196317 5.010141 4.806442 3.658534 4.014699 6.027824 6.224324 6.828696 6.061236 4.850003 2.385831 1.321422 2.439504 3.367266 3.281534 4.284555 3.788409 2.517605 3.191823 0.000000 5.086456 4.895843 5.998344 4.232981 5.084459 4.921583 5.893823 6.130647 2.867862 2.480070 2.516827 3.796997 4.281227 5.695475 6.469998 6.135936 4.878305 4.991907 7.269995 7.332708 8.126756 7.531223 6.334404 3.756645 2.439352 2.809919 3.605498 3.266312 4.304013 4.350247 2.310215 3.686065 1.499546 0.000000 5.452215 5.089777 6.295234 4.756232 5.706624 5.654283 6.632780 6.710448 3.471606 2.910681 3.353835 4.615618 5.123702 6.508423 7.262959 6.896614 5.635921 5.668131 7.978295 8.026692 8.874038 8.313293 7.130045 4.590787 3.308010 3.448171 3.682479 2.964192 4.317421 4.444926 2.979516 4.471346 2.502844 1.388929 0.000000 5.562211 5.262775 6.298468 4.799227 5.611665 5.490552 6.406820 6.589858 3.624764 3.268808 3.403341 4.490651 4.938833 6.246411 6.981648 6.658907 5.476014 5.557498 7.724840 7.834474 8.612647 7.997867 6.846259 4.470280 3.366994 3.617081 3.502348 2.621295 4.247123 4.072627 3.439746 4.690485 2.708081 2.143238 1.075565 0.000000 6.101747 5.544360 6.958713 5.661015 6.777009 6.882814 7.896614 7.732000 4.445011 3.634867 4.588073 5.915113 6.476522 7.872376 8.615675 8.190383 6.889041 6.811598 9.223604 9.193764 10.141114 9.673069 8.486968 5.902966 4.562252 4.445437 4.608081 3.847177 4.999831 5.489831 3.742875 5.407684 3.774934 2.400110 1.385694 2.136346 0.000000 6.658819 6.030543 7.441294 6.309316 7.432248 7.581520 8.580532 8.346273 5.180777 4.374151 5.382202 6.665401 7.223662 8.587813 9.314003 8.879647 7.597551 7.488388 9.875311 9.841929 10.805517 10.356013 9.187878 6.658679 5.365434 5.192629 5.076949 4.177703 5.403213 5.906309 4.567756 6.189421 4.633876 3.372598 2.132765 2.453978 1.074697 0.000000 6.388586 5.793934 7.313096 6.059431 7.247069 7.415204 8.450875 8.186599 4.858463 3.950016 5.091453 6.462679 7.050638 8.465314 9.210270 8.758882 7.431142 7.314931 9.784768 9.696725 10.690074 10.278176 9.082137 6.455118 5.070821 4.866398 5.327095 4.765572 5.593661 6.301558 3.955804 5.669960 4.269130 2.769955 2.400599 3.374204 1.384816 2.138174 0.000000 7.124652 6.437638 8.026450 6.939533 8.186273 8.430106 9.476050 9.088017 5.806459 4.838580 6.137056 7.517916 8.125676 9.540425 10.278022 9.798454 8.458521 8.290361 10.794127 10.666504 11.709971 11.347259 10.152023 7.516332 6.124952 5.825519 6.202765 5.613765 6.353596 7.204490 4.876295 6.593784 5.344234 3.845090 3.374346 4.261194 2.135754 2.463271 1.075135 0.000000 6.068914 5.612851 7.048317 5.649899 6.761324 6.868801 7.880580 7.710824 4.440828 3.636631 4.581436 5.904297 6.465838 7.858940 8.602194 8.179144 6.880956 6.813095 9.223395 9.139065 10.084889 9.659671 8.471633 5.895749 4.557695 4.447185 5.283855 4.967237 5.595034 6.243577 3.491880 5.084806 3.771893 2.400030 2.775277 3.850713 2.401384 3.376552 1.386687 2.136873 0.000000 6.607250 6.144009 7.591623 6.293260 7.408412 7.560172 8.555549 8.313142 5.175753 4.378126 5.373016 6.649230 7.207118 8.566444 9.292070 8.861060 7.584190 7.490102 9.874578 9.750371 10.711356 10.334064 9.163485 6.647296 5.358325 5.194321 6.134851 5.914309 6.354337 7.112104 4.198570 5.681440 4.629694 3.372405 3.849378 4.924782 3.375562 4.265632 2.139129 2.463599 1.074111 0.000000 5.414861 5.163906 6.393954 4.742747 5.687915 5.637423 6.613937 6.685863 3.466163 2.912585 3.345137 4.602198 5.110913 6.492867 7.247801 6.884259 5.627110 5.671128 7.979141 7.964949 8.810595 8.298512 7.112346 4.582481 3.302818 3.451720 4.502774 4.323905 4.997595 5.351526 2.657745 4.075041 2.499108 1.389680 2.408433 3.384257 2.775518 3.850191 2.401452 3.374688 1.385054 2.132142 0.000000 5.503920 5.396463 6.479354 4.781242 5.582667 5.462826 6.374847 6.550608 3.620457 3.277364 3.390353 4.467709 4.914532 6.216820 6.951482 6.632473 5.455596 5.557361 7.721904 7.716477 8.492119 7.968612 6.813828 4.452185 3.354333 3.616903 4.912025 4.941109 5.404856 5.682490 2.927765 3.991700 2.701064 2.143258 3.383623 4.274436 3.850606 4.925255 3.375251 4.261803 2.135903 2.454238 1.075135 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3296086 0.2033228 0.1334849</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-10.25169 -10.24572 -10.24517 -10.22769 -10.22708 -10.22253 -10.22178 -10.21006 -10.20851 -10.20755 -10.20676 -10.20652 -10.20351 -10.20143 -10.20121 -10.20035 -10.20025 -10.19849 -10.19159 -1.03608 -0.94340 -0.93756 -0.88736 -0.88575 -0.86191 -0.81838 -0.79866 -0.78281 -0.77125 -0.76492 -0.76274 -0.73465 -0.69206 -0.67482 -0.65845 -0.64075 -0.62465 -0.62407 -0.60597 -0.58439 -0.56972 -0.55585 -0.53519 -0.52477 -0.52309 -0.51849 -0.49962 -0.49672 -0.48731 -0.47381 -0.46632 -0.46205 -0.45719 -0.44852 -0.44505 -0.43967 -0.43675 -0.43216 -0.42166 -0.41863 -0.40496 -0.39977 -0.38822 -0.38410 -0.37850 -0.37416 -0.37089 -0.36667 -0.36095 -0.34655 -0.34634 -0.32473 -0.28827 -0.27030 -0.26909 -0.26133 -0.24436 -0.20332</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="377">-0.09283 -0.03592 -0.02335 -0.02193 -0.01668 0.01751 0.04835 0.08135 0.08703 0.09291 0.09638 0.10060 0.11582 0.12339 0.12612 0.13059 0.13358 0.13735 0.13885 0.14970 0.15404 0.15675 0.16052 0.17404 0.17948 0.18446 0.18641 0.19208 0.20022 0.20829 0.21380 0.21516 0.23101 0.23598 0.24739 0.25572 0.27148 0.27732 0.29054 0.29832 0.30573 0.31581 0.33055 0.33462 0.33715 0.35186 0.36264 0.37422 0.37778 0.40621 0.42022 0.44314 0.45508 0.47417 0.48610 0.49126 0.49667 0.50749 0.50917 0.51416 0.52134 0.52360 0.52454 0.53246 0.54035 0.54287 0.54442 0.54872 0.55518 0.56021 0.57126 0.57308 0.57729 0.57864 0.58128 0.58871 0.59171 0.59378 0.59879 0.60465 0.60707 0.60920 0.61568 0.62081 0.62351 0.63236 0.64141 0.65389 0.66007 0.66966 0.68259 0.68756 0.69363 0.70400 0.72053 0.72437 0.74146 0.75044 0.76074 0.76886 0.78103 0.78552 0.79390 0.79720 0.80684 0.81109 0.81558 0.82077 0.82914 0.83568 0.83924 0.84403 0.84896 0.84995 0.86183 0.86840 0.87313 0.87864 0.87873 0.88797 0.89795 0.90144 0.90496 0.91055 0.92300 0.93260 0.94444 0.94900 0.96120 0.97177 0.97554 0.98637 0.99188 1.00813 1.01588 1.02314 1.02898 1.03948 1.05434 1.06828 1.09135 1.10511 1.11998 1.12834 1.13314 1.14623 1.15037 1.16203 1.17073 1.18512 1.19042 1.20345 1.21176 1.22235 1.24106 1.24263 1.24958 1.25960 1.27690 1.29072 1.29679 1.30191 1.31528 1.31812 1.35758 1.36513 1.38087 1.38356 1.38705 1.38827 1.38892 1.40027 1.40577 1.41024 1.43435 1.43868 1.44798 1.45787 1.49478 1.51812 1.53767 1.54206 1.55974 1.59357 1.60055 1.61577 1.63814 1.65486 1.67418 1.68978 1.71914 1.72807 1.73593 1.74528 1.76493 1.76860 1.77696 1.79284 1.80001 1.81701 1.82981 1.83785 1.84775 1.84804 1.85414 1.86511 1.86856 1.87748 1.88252 1.88630 1.88859 1.90970 1.92030 1.92398 1.93232 1.93726 1.94311 1.94998 1.95664 1.96295 1.96909 1.97277 1.97948 1.99373 2.00006 2.01550 2.02962 2.04349 2.04454 2.07110 2.08199 2.08530 2.09492 2.10034 2.11119 2.12760 2.14467 2.16198 2.16762 2.17283 2.18814 2.19566 2.20716 2.20962 2.21675 2.23830 2.24672 2.26062 2.27098 2.27740 2.28908 2.30024 2.30313 2.31277 2.32571 2.33143 2.34504 2.35207 2.35468 2.36225 2.37039 2.37535 2.38662 2.39048 2.40362 2.40681 2.42110 2.42959 2.43232 2.44000 2.44394 2.44871 2.44906 2.46341 2.48144 2.49554 2.50501 2.51221 2.51565 2.53136 2.53772 2.53940 2.54870 2.56057 2.56972 2.57347 2.57725 2.58640 2.59901 2.60150 2.61316 2.62892 2.64246 2.64862 2.66006 2.66397 2.67846 2.68625 2.70383 2.72185 2.74030 2.74373 2.75307 2.75576 2.78033 2.78864 2.80921 2.82019 2.82243 2.82658 2.84414 2.85673 2.87523 2.88781 2.90735 2.93322 2.94462 2.96531 3.00213 3.00700 3.01960 3.03840 3.08008 3.08227 3.11144 3.13719 3.17691 3.18856 3.21847 3.23339 3.24495 3.25803 3.26137 3.27062 3.31346 3.32471 3.34842 3.36190 3.37542 3.37881 3.42700 3.43014 3.46049 3.48350 3.49242 3.51986 3.52444 3.57154 3.59698 3.64628 3.76121 3.85572 3.92529 4.06319 4.07636 4.08058 4.12174 4.12709 4.13496 4.13760 4.15326 4.15947 4.19284 4.26039 4.31828 4.33266 4.37412 4.42794 4.44680 4.47978 4.50677 4.52176 4.57102 4.70817 4.77444 4.85999 4.97018</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.3013 -0.9726 -0.0389</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4987</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.3625 -89.4873 -134.0232</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.4756 9.1745 -7.8473</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">30.2618 7.1371 -37.3989 -10.4756 9.1745 -7.8473</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">157.1505 86.3584 1.5325 -9.3034 -35.9692 24.8324 -23.1357 -19.2443 -25.0644 5.9443</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4131.2142 -3033.6418 -442.2297 -224.6688 240.6022 -342.1788 -137.5644 -3.0353 -4.3307 -1230.6119 -1101.3308 -731.1167 -124.0315 105.1922 19.6346</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N" id="a1" x3="-2.876122" y3="4.001623" z3="-0.104639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a2" x3="-3.743578" y3="3.533956" z3="-0.327729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a3" x3="-2.80598" y3="4.925953" z3="-0.5059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="-1.730624" y3="3.229696" z3="-0.112297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="-0.454625" y3="3.873491" z3="-0.134886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.714664" y3="3.156425" z3="-0.092643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="1.653425" y3="3.695685" z3="-0.116253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="-0.416595" y3="4.958241" z3="-0.184138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.763525" y3="1.845144" z3="-0.043098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="-2.715243" y3="1.32937" z3="-0.025668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.56009" y3="1.089247" z3="0.010787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="0.705462" y3="1.737092" z3="-0.016732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.897847" y3="0.937373" z3="0.032547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="3.202569" y3="1.501244" z3="0.012698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="4.331376" y3="0.725263" z3="0.063883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="4.231369" y3="-0.694287" z3="0.139414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.96167" y3="-1.275024" z3="0.159519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="2.900824" y3="-2.352456" z3="0.201737">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a34" x3="-1.936633" y3="-1.025357" z3="0.12146">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a35" x3="-2.565015" y3="-1.396398" z3="-1.075591">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a36" x3="-2.081135" y3="-1.201993" z3="-2.027621">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a37" x3="-3.82221" y3="-2.005291" z3="-1.04167">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a38" x3="-4.304374" y3="-2.291791" z3="-1.970956">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a39" x3="-4.456509" y3="-2.239316" z3="0.180602">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a40" x3="-5.43346" y3="-2.712321" z3="0.204008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a41" x3="-3.836125" y3="-1.858219" z3="1.373746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H" id="a42" x3="-4.328884" y3="-2.032279" z3="2.325051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a43" x3="-2.58062" y3="-1.247386" z3="1.348097">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a44" x3="-2.10263" y3="-0.945857" z3="2.274937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C21H20N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2447999999999</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/21C.3N.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;9;11;12;13;14;15;16;17;24;26;27;33;34;35;37;39;41;43;1;19;25;2;3;7;8;10;18;20;21;22;23;28;29;30;31;32;36;38;40;42;44/rA:44nN0H0H0C0C0C0H0H0C0H0C0C0C0C0C0C0C0H0N0H0H0H0H0C0N0C0C0H0H0H0H0H0C0C0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8761,4.0016,-.1046;-3.7436,3.534,-.3277;-2.806,4.926,-.5059;-1.7306,3.2297,-.1123;-.4546,3.8735,-.1349;.7147,3.1564,-.0926;1.6534,3.6957,-.1163;-.4166,4.9582,-.1841;-1.7635,1.8451,-.0431;-2.7152,1.3294,-.0257;-.5601,1.0892,.0108;.7055,1.7371,-.0167;1.8978,.9374,.0325;3.2026,1.5012,.0127;4.3314,.7253,.0639;4.2314,-.6943,.1394;2.9617,-1.275,.1595;2.9008,-2.3525,.2017;5.3684,-1.4596,.148;5.3031,-2.4294,.4185;6.2475,-1.0143,.3634;5.3125,1.1894,.0439;3.3152,2.5768,-.0415;1.802,-.4756,.1076;.5182,-1.0668,.1372;.4334,-2.5579,.2115;.6264,-3.2305,-1.147;-.187,-2.9702,-1.8282;.6162,-4.3142,-1.0037;1.5723,-2.9554,-1.6174;-.5426,-2.8029,.6183;1.1717,-2.8842,.9424;-.6046,-.3369,.0902;-1.9366,-1.0254,.1215;-2.565,-1.3964,-1.0756;-2.0811,-1.202,-2.0276;-3.8222,-2.0053,-1.0417;-4.3044,-2.2918,-1.971;-4.4565,-2.2393,.1806;-5.4335,-2.7123,.204;-3.8361,-1.8582,1.3737;-4.3289,-2.0323,2.3251;-2.5806,-1.2474,1.3481;-2.1026,-.9459,2.2749;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.508392 1.421493 0.000000 7.919025 8.558446 8.301344 6.561332 5.732073 4.360695 4.003408 6.365756 6.197855 7.073033 4.905277 3.765309 2.442956 1.370756 0.000000 8.522181 9.038587 9.029275 7.141874 6.549685 5.220063 5.097354 7.325253 6.513124 7.237255 5.114256 4.285791 2.849396 2.427930 1.425071 0.000000 7.873538 8.265837 8.494745 6.510301 6.185867 4.974974 5.147378 7.098194 5.666037 6.248560 4.244372 3.767543 2.458158 2.790565 2.426188 1.396351 0.000000 8.593096 8.892596 9.275969 7.260121 7.080591 5.934116 6.183618 8.037441 6.279805 6.719208 4.884640 4.646692 3.443481 3.870115 3.396739 2.126913 1.079974 0.000000 9.892504 10.401482 10.393466 8.511992 7.901270 6.559217 6.359895 8.646720 7.862746 8.553034 6.454680 5.655915 4.219461 3.670964 2.419973 1.370662 2.413855 2.624712 0.000000 10.417878 10.861018 10.986980 9.043289 8.554803 7.246858 7.150047 9.362474 8.271798 8.866802 6.850157 6.219953 4.804187 4.475168 3.319948 2.058458 2.623389 2.413305 1.008924 0.000000 10.422005 10.999321 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2.477706 1.085553 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3249288 0.2007182 0.1317128</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N" id="a1" x3="-2.878026" y3="3.996753" z3="-0.096762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a2" x3="-3.74134" y3="3.526573" z3="-0.332185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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2.477216 1.085625 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3251559 0.2010581 0.1318656</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a2" x3="-3.738359" y3="3.52061" z3="-0.339301">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a3" x3="-2.811346" y3="4.920432" z3="-0.483243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="-1.729198" y3="3.230007" z3="-0.105674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="-0.457681" y3="3.872404" z3="-0.135773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a6" x3="0.713529" y3="3.155545" z3="-0.094676">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="1.649579" y3="3.698876" z3="-0.124565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="-0.419737" y3="4.956549" z3="-0.192927">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a14" x3="3.205295" y3="1.50223" z3="0.012055">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a23" x3="3.323503" y3="2.577093" z3="-0.039585">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a35" x3="-2.549155" y3="-1.406253" z3="-1.075397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-2.057932" y3="-1.217453" z3="-2.024722">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a37" x3="-3.803448" y3="-2.017145" z3="-1.045971">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a41" x3="-3.835439" y3="-1.851728" z3="1.365854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-4.334216" y3="-2.019101" z3="2.315216">
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                           </atom>
                           <atom elementType="C" id="a43" x3="-2.583174" y3="-1.23812" z3="1.345023">
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                           <atom elementType="H" id="a44" x3="-2.110292" y3="-0.929679" z3="2.272133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C21H20N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2447999999999</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/21C.3N.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;9;11;12;13;14;15;16;17;24;26;27;33;34;35;37;39;41;43;1;19;25;2;3;7;8;10;18;20;21;22;23;28;29;30;31;32;36;38;40;42;44/rA:44nN0H0H0C0C0C0H0H0C0H0C0C0C0C0C0C0C0H0N0H0H0H0H0C0N0C0C0H0H0H0H0H0C0C0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8793,3.9917,-.0904;-3.7384,3.5206,-.3393;-2.8113,4.9204,-.4832;-1.7292,3.23,-.1057;-.4577,3.8724,-.1358;.7135,3.1555,-.0947;1.6496,3.6989,-.1246;-.4197,4.9565,-.1929;-1.7586,1.8432,-.0342;-2.7114,1.3293,-.0165;-.559,1.0895,.016;.7111,1.7409,-.0158;1.9009,.9443,.0309;3.2053,1.5022,.0121;4.3336,.7251,.062;4.2329,-.6906,.1361;2.9613,-1.2706,.157;2.901,-2.3476,.2058;5.3656,-1.4603,.1375;5.2903,-2.4252,.4243;6.2406,-1.0178,.3763;5.315,1.1891,.0451;3.3235,2.5771,-.0396;1.8052,-.474,.1056;.5254,-1.064,.138;.4372,-2.5545,.2135;.5951,-3.2287,-1.1484;-.2261,-2.9547,-1.8147;.5728,-4.3127,-1.0055;1.5371,-2.9667,-1.6344;-.5291,-2.7963,.6454;1.1923,-2.8839,.9265;-.604,-.3321,.0936;-1.9286,-1.0244,.1225;-2.5492,-1.4063,-1.0754;-2.0579,-1.2175,-2.0247;-3.8034,-2.0171,-1.046;-4.2777,-2.3116,-1.9768;-4.4459,-2.2433,.1724;-5.4216,-2.7184,.192;-3.8354,-1.8517,1.3659;-4.3342,-2.0191,2.3152;-2.5832,-1.2381,1.345;-2.1103,-.9297,2.2721;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.476799 1.085489 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3252948 0.2011113 0.1319158</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N" id="a1" x3="-2.879411" y3="3.994392" z3="-0.090544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a2" x3="-3.738972" y3="3.524419" z3="-0.339401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a3" x3="-2.810503" y3="4.923266" z3="-0.482648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="-1.729895" y3="3.231392" z3="-0.105272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="-0.457671" y3="3.873185" z3="-0.134071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.712957" y3="3.155636" z3="-0.092945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="1.649452" y3="3.698214" z3="-0.1219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="-0.418858" y3="4.957333" z3="-0.190039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.760333" y3="1.844744" z3="-0.034924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="-2.713346" y3="1.331399" z3="-0.017718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.560843" y3="1.090115" z3="0.015358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="0.709253" y3="1.740593" z3="-0.014993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.898874" y3="0.943042" z3="0.031398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="3.203413" y3="1.500982" z3="0.011891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="4.331593" y3="0.723538" z3="0.059569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="4.230437" y3="-0.692525" z3="0.131423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.958838" y3="-1.272013" z3="0.153458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="2.898455" y3="-2.349177" z3="0.198891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a19" x3="5.363281" y3="-1.462573" z3="0.129705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="5.288621" y3="-2.427999" z3="0.414679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="6.238792" y3="-1.020692" z3="0.367564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="5.312953" y3="1.187297" z3="0.041596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="3.321507" y3="2.575882" z3="-0.039047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="1.802393" y3="-0.474867" z3="0.105476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a25" x3="0.521939" y3="-1.064095" z3="0.137872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="0.432379" y3="-2.554404" z3="0.215237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="0.618645" y3="-3.23168" z3="-1.141418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-0.188717" y3="-2.960265" z3="-1.825325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="0.594317" y3="-4.315253" z3="-0.996446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="1.570425" y3="-2.969984" z3="-1.608246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.542147" y3="-2.795412" z3="0.628773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="1.173093" y3="-2.881951" z3="0.943557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a33" x3="-0.606421" y3="-0.331855" z3="0.092254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a34" x3="-1.931818" y3="-1.023554" z3="0.121858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a35" x3="-2.554568" y3="-1.402763" z3="-1.075754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-2.065122" y3="-1.21217" z3="-2.025595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a37" x3="-3.809276" y3="-2.01307" z3="-1.045367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.285355" y3="-2.305355" z3="-1.97587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a39" x3="-4.449662" y3="-2.241343" z3="0.173765">
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                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-5.425608" y3="-2.715992" z3="0.194169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a41" x3="-3.836913" y3="-1.852489" z3="1.367001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-4.334128" y3="-2.021524" z3="2.316824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a43" x3="-2.584217" y3="-1.239477" z3="1.345138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-2.109834" y3="-0.932945" z3="2.272066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C21H20N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2447999999999</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/21C.3N.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;9;11;12;13;14;15;16;17;24;26;27;33;34;35;37;39;41;43;1;19;25;2;3;7;8;10;18;20;21;22;23;28;29;30;31;32;36;38;40;42;44/rA:44nN0H0H0C0C0C0H0H0C0H0C0C0C0C0C0C0C0H0N0H0H0H0H0C0N0C0C0H0H0H0H0H0C0C0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8794,3.9944,-.0905;-3.739,3.5244,-.3394;-2.8105,4.9233,-.4826;-1.7299,3.2314,-.1053;-.4577,3.8732,-.1341;.713,3.1556,-.0929;1.6495,3.6982,-.1219;-.4189,4.9573,-.19;-1.7603,1.8447,-.0349;-2.7133,1.3314,-.0177;-.5608,1.0901,.0154;.7093,1.7406,-.015;1.8989,.943,.0314;3.2034,1.501,.0119;4.3316,.7235,.0596;4.2304,-.6925,.1314;2.9588,-1.272,.1535;2.8985,-2.3492,.1989;5.3633,-1.4626,.1297;5.2886,-2.428,.4147;6.2388,-1.0207,.3676;5.313,1.1873,.0416;3.3215,2.5759,-.039;1.8024,-.4749,.1055;.5219,-1.0641,.1379;.4324,-2.5544,.2152;.6186,-3.2317,-1.1414;-.1887,-2.9603,-1.8253;.5943,-4.3153,-.9964;1.5704,-2.97,-1.6082;-.5421,-2.7954,.6288;1.1731,-2.882,.9436;-.6064,-.3319,.0923;-1.9318,-1.0236,.1219;-2.5546,-1.4028,-1.0758;-2.0651,-1.2122,-2.0256;-3.8093,-2.0131,-1.0454;-4.2854,-2.3054,-1.9759;-4.4497,-2.2413,.1738;-5.4256,-2.716,.1942;-3.8369,-1.8525,1.367;-4.3341,-2.0215,2.3168;-2.5842,-1.2395,1.3451;-2.1098,-.9329,2.2721;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.476790 1.085448 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                              </property>
                           </atom>
                           <atom elementType="H" id="a2" x3="-3.738204" y3="3.525841" z3="-0.343046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="-1.729729" y3="3.23251" z3="-0.104331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="-0.45753" y3="3.874172" z3="-0.133183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           </atom>
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                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.958463" y3="-1.271962" z3="0.151868">
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                           </atom>
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <atom elementType="C" id="a26" x3="0.430339" y3="-2.553302" z3="0.216357">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a27" x3="0.618479" y3="-3.231054" z3="-1.139757">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a28" x3="-0.186441" y3="-2.957936" z3="-1.825847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a29" x3="0.591219" y3="-4.314498" z3="-0.994659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a30" x3="1.572058" y3="-2.971625" z3="-1.604144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.54534" y3="-2.792915" z3="0.628013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="1.16921" y3="-2.881468" z3="0.946205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a33" x3="-0.606688" y3="-0.330921" z3="0.09331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a34" x3="-1.931689" y3="-1.023408" z3="0.122266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a35" x3="-2.552377" y3="-1.405248" z3="-1.075618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-2.061808" y3="-1.215758" z3="-2.025101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a37" x3="-3.806597" y3="-2.016642" z3="-1.045975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.281162" y3="-2.310776" z3="-1.976646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a39" x3="-4.448374" y3="-2.243728" z3="0.172715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-5.423858" y3="-2.71932" z3="0.192559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a41" x3="-3.837439" y3="-1.852708" z3="1.366234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-4.335627" y3="-2.020948" z3="2.31566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a43" x3="-2.585226" y3="-1.238601" z3="1.345076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-2.112313" y3="-0.930395" z3="2.272195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C21H20N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2447999999999</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/21C.3N.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;9;11;12;13;14;15;16;17;24;26;27;33;34;35;37;39;41;43;1;19;25;2;3;7;8;10;18;20;21;22;23;28;29;30;31;32;36;38;40;42;44/rA:44nN0H0H0C0C0C0H0H0C0H0C0C0C0C0C0C0C0H0N0H0H0H0H0C0N0C0C0H0H0H0H0H0C0C0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8796,3.9953,-.0897;-3.7382,3.5258,-.343;-2.8098,4.9249,-.4798;-1.7297,3.2325,-.1043;-.4575,3.8742,-.1332;.7131,3.1564,-.0919;1.6495,3.6991,-.1212;-.4181,4.9583,-.1895;-1.7603,1.8459,-.0338;-2.7135,1.3328,-.0163;-.5609,1.0909,.0164;.7094,1.7414,-.0139;1.8989,.9434,.0321;3.2036,1.5009,.012;4.3318,.7231,.0582;4.2302,-.6929,.1289;2.9585,-1.272,.1519;2.8981,-2.3492,.1964;5.363,-1.4638,.1243;5.2873,-2.4283,.4127;6.2375,-1.0223,.3671;5.3131,1.1869,.0396;3.3221,2.5758,-.0383;1.8019,-.4747,.1057;.5215,-1.0633,.1388;.4303,-2.5533,.2164;.6185,-3.2311,-1.1398;-.1864,-2.9579,-1.8258;.5912,-4.3145,-.9947;1.5721,-2.9716,-1.6041;-.5453,-2.7929,.628;1.1692,-2.8815,.9462;-.6067,-.3309,.0933;-1.9317,-1.0234,.1223;-2.5524,-1.4052,-1.0756;-2.0618,-1.2158,-2.0251;-3.8066,-2.0166,-1.046;-4.2812,-2.3108,-1.9766;-4.4484,-2.2437,.1727;-5.4239,-2.7193,.1926;-3.8374,-1.8527,1.3662;-4.3356,-2.0209,2.3157;-2.5852,-1.2386,1.3451;-2.1123,-.9304,2.2722;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 1.010773 0.000000 1.010609 1.684662 0.000000 1.379967 2.043771 2.042505 0.000000 2.425529 3.305783 2.599505 1.425150 0.000000 3.689356 4.473647 3.960916 2.444028 1.373757 0.000000 4.538890 5.395020 4.638560 3.411303 2.114288 1.082692 0.000000 2.645090 3.619177 2.409468 2.169301 1.086284 2.129750 2.421772 0.000000 2.424060 2.613469 3.283472 1.388785 2.412695 2.799722 3.881835 3.393056 0.000000 2.668642 2.442586 3.623181 2.141107 3.400207 3.882328 4.964441 4.294490 1.082631 0.000000 3.717887 4.019069 4.472481 2.442733 2.789166 2.429213 3.421634 3.875449 1.418025 2.166308 0.000000 4.238725 4.803498 4.768304 2.860223 2.434075 1.417198 2.174432 3.413290 2.471933 3.447132 1.427477 0.000000 5.671305 6.211864 6.187652 4.292548 3.764276 2.513788 2.771262 4.640819 3.769441 4.629075 2.464368 1.433172 0.000000 6.575574 7.239840 6.937361 5.229709 4.365479 2.992362 2.695420 5.011074 4.976075 5.919540 3.786831 2.505947 1.418949 0.000000 7.920417 8.552216 8.303400 6.562392 5.736109 4.363280 4.010426 6.368604 6.195302 7.071940 4.906685 3.763466 2.442895 1.371054 0.000000 8.519132 9.028567 9.027250 7.140253 6.549879 5.218767 5.100217 7.324153 6.508213 7.234524 5.113641 4.282738 2.849780 2.424902 1.421386 0.000000 7.866734 8.252830 8.489607 6.506539 6.183281 4.971087 5.147806 7.094626 5.658773 6.243706 4.241216 3.763785 2.458600 2.787216 2.423855 1.397534 0.000000 8.585818 8.879612 9.270938 7.256902 7.078075 5.930360 6.184037 8.034012 6.273103 6.715058 4.881795 4.644081 3.444768 3.866623 3.393173 2.126592 1.079841 0.000000 9.888858 10.389806 10.391191 8.509725 7.901884 6.558635 6.364537 8.646612 7.856254 8.548157 6.452305 5.652360 4.219388 3.669546 2.418834 1.370349 2.412380 2.620114 0.000000 10.402539 10.838910 10.974011 9.030513 8.545267 7.236478 7.145900 9.352821 8.254422 8.851084 6.836934 6.206863 4.795182 4.465508 3.312098 2.051751 2.613136 2.400264 1.009463 0.000000 10.416684 10.986581 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0.000000 8.405279 8.485654 9.100582 7.186274 7.290261 6.370068 6.834051 8.297305 6.064543 6.278139 4.866257 5.048318 4.255749 5.027687 4.902080 3.906632 2.809725 2.321119 4.430870 4.262140 5.426978 5.830115 6.023989 3.034994 2.789831 2.189233 1.091912 1.772473 1.771109 0.000000 7.214113 7.145909 8.119127 6.184242 6.710975 6.123433 6.893859 7.795226 4.840681 4.705054 3.931745 4.748273 4.504408 5.733346 6.039312 5.240681 3.849240 3.498639 6.076933 5.847975 7.014999 7.106762 6.650101 3.340168 2.090220 1.085737 2.161354 2.485451 2.498008 3.081856 0.000000 8.047095 8.173035 8.877270 6.847496 7.032072 6.143430 6.683893 8.079054 5.647104 5.810486 4.431475 4.743826 3.999715 4.921071 4.876819 3.850634 2.534345 1.958223 4.502595 4.177143 5.429505 5.877501 5.948593 2.626685 2.092175 1.089175 2.185578 3.086731 2.480847 2.583543 1.746073 0.000000 4.890367 4.987125 5.727668 3.741434 4.213830 3.733314 4.623598 5.300112 2.466832 2.686731 1.424675 2.457215 2.811733 4.228562 5.049797 4.850502 3.687721 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2.476757 1.085444 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3250821 0.2011305 0.1318609</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N" id="a1" x3="-2.88095" y3="3.994506" z3="-0.088024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a2" x3="-3.737627" y3="3.525982" z3="-0.349346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a3" x3="-2.809627" y3="4.925738" z3="-0.474172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="-1.730166" y3="3.232455" z3="-0.102771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="-0.458232" y3="3.874415" z3="-0.131447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.712614" y3="3.156788" z3="-0.090186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="1.648731" y3="3.699934" z3="-0.119748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="-0.418351" y3="4.95849" z3="-0.187813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.760407" y3="1.845809" z3="-0.032313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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2.476691 1.085427 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3251083 0.2011207 0.1318485</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="-1.729869" y3="3.232216" z3="-0.102807">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a5" x3="-0.457899" y3="3.874312" z3="-0.130898">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a6" x3="0.71294" y3="3.156722" z3="-0.089639">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="1.649193" y3="3.699685" z3="-0.118714">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a8" x3="-0.418075" y3="4.95842" z3="-0.186739">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a35" x3="-2.551722" y3="-1.406426" z3="-1.076159">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a36" x3="-2.060831" y3="-1.217899" z3="-2.025651">
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                           <atom elementType="C" id="a41" x3="-3.838248" y3="-1.851002" z3="1.365644">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a42" x3="-4.336939" y3="-2.018188" z3="2.314956">
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                           <atom elementType="H" id="a44" x3="-2.113738" y3="-0.927497" z3="2.271497">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C21H20N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2447999999999</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/21C.3N.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;9;11;12;13;14;15;16;17;24;26;27;33;34;35;37;39;41;43;1;19;25;2;3;7;8;10;18;20;21;22;23;28;29;30;31;32;36;38;40;42;44/rA:44nN0H0H0C0C0C0H0H0C0H0C0C0C0C0C0C0C0H0N0H0H0H0H0C0N0C0C0H0H0H0H0H0C0C0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8807,3.9945,-.0883;-3.7369,3.5265,-.3521;-2.8084,4.9262,-.4732;-1.7299,3.2322,-.1028;-.4579,3.8743,-.1309;.7129,3.1567,-.0896;1.6492,3.6997,-.1187;-.4181,4.9584,-.1867;-1.7602,1.8457,-.0326;-2.7133,1.3324,-.0148;-.5606,1.0909,.0168;.7093,1.7416,-.0131;1.8992,.9433,.0316;3.2036,1.5013,.0116;4.3319,.7235,.056;4.2301,-.6924,.1251;2.959,-1.2716,.1484;2.8989,-2.349,.1918;5.3644,-1.4645,.1157;5.2858,-2.4254,.4159;6.2342,-1.0221,.3749;5.3131,1.1876,.0371;3.3215,2.5763,-.0369;1.8017,-.4746,.1037;.5216,-1.0634,.1373;.431,-2.5533,.2169;.6185,-3.2335,-1.1381;-.1862,-2.9611,-1.8247;.59,-4.3166,-.991;1.5722,-2.976,-1.6032;-.5442,-2.7927,.6296;1.1707,-2.8801,.9466;-.6063,-.3312,.0927;-1.9318,-1.0234,.1217;-2.5517,-1.4064,-1.0762;-2.0608,-1.2179,-2.0257;-3.8061,-2.0176,-1.0465;-4.2803,-2.3126,-1.9771;-4.4485,-2.2434,.1722;-5.4241,-2.7189,.192;-3.8382,-1.851,1.3656;-4.3369,-2.0182,2.315;-2.5859,-1.2369,1.3444;-2.1137,-.9275,2.2715;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.505949 1.418869 0.000000 7.921011 8.551641 8.302286 6.562366 5.736322 4.363389 4.010684 6.368397 6.195279 7.071868 4.906524 3.763648 2.442805 1.371241 0.000000 8.519145 9.027788 9.025942 7.139742 6.549640 5.218457 5.100088 7.323561 6.507732 7.233984 5.113039 4.282480 2.849144 2.424686 1.421179 0.000000 7.867012 8.252777 8.488976 6.506398 6.183359 4.971092 5.147905 7.094397 5.658723 6.243609 4.241058 3.763879 2.458237 2.787090 2.423615 1.397081 0.000000 8.586145 8.879865 9.270618 7.256879 7.078261 5.930473 6.184222 8.033920 6.273187 6.715090 4.881777 4.644272 3.444487 3.866549 3.392915 2.126231 1.079895 0.000000 9.890579 10.390553 10.391482 8.510909 7.903341 6.560018 6.366028 8.647670 7.857437 8.549225 6.453367 5.653824 4.220487 3.670983 2.420038 1.372167 2.413370 2.620471 0.000000 10.400056 10.836309 10.970580 9.027612 8.542592 7.233746 7.143369 9.349793 8.251651 8.848320 6.834083 6.204247 4.792235 4.463028 3.309808 2.049991 2.610917 2.398618 1.009825 0.000000 10.414467 10.983690 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1.409441 0.000000 7.344006 7.393256 8.180081 6.184191 6.498134 5.725221 6.379403 7.570356 4.920858 5.003944 3.782002 4.310062 3.796903 4.916242 5.097100 4.231397 2.835154 2.476476 5.053154 4.860561 6.003873 6.153121 5.893473 2.492582 1.494808 0.000000 8.098778 8.079951 8.875078 6.956459 7.259082 6.476365 7.083129 8.311880 5.716507 5.762840 4.628630 5.101512 4.522655 5.515723 5.556361 4.593135 3.313915 2.784105 5.217791 4.985166 6.222190 6.554845 6.501799 3.248664 2.519013 1.527692 0.000000 7.658656 7.540901 8.420924 6.610948 7.047352 6.422314 7.116494 8.090421 5.365998 5.300567 4.466453 5.118451 4.799879 5.897059 6.125845 5.334066 4.079140 3.736104 6.067449 5.937159 7.058247 7.135756 6.794331 3.721959 2.819848 2.171476 1.092302 0.000000 9.051788 8.980278 9.861405 7.947048 8.302358 7.528499 8.132882 9.364257 6.664513 6.616366 5.619632 6.137770 5.516036 6.456344 6.364001 5.256530 4.022713 3.255994 5.670492 5.254197 6.676556 7.325306 7.475576 4.174669 3.443998 2.143234 1.093417 1.770606 0.000000 8.408906 8.487284 9.105534 7.189993 7.294858 6.374856 6.839130 8.301907 6.067915 6.280944 4.869504 5.052531 4.259142 5.031412 4.904570 3.907223 2.810002 2.318445 4.429478 4.262749 5.428154 5.832640 6.028378 3.036934 2.791205 2.189438 1.091864 1.772302 1.771113 0.000000 7.213922 7.147730 8.119400 6.184020 6.710828 6.123210 6.893653 7.795035 4.840631 4.704990 3.931670 4.748086 4.503991 5.732954 6.039006 5.240261 3.849392 3.499127 6.077874 5.845513 7.010492 7.106440 6.649454 3.339767 2.090215 1.085693 2.161246 2.485984 2.497006 3.081905 0.000000 8.046360 8.174075 8.876192 6.846484 7.030993 6.142161 6.682593 8.077774 5.646347 5.809856 4.430601 4.742741 3.998291 4.919714 4.875686 3.849820 2.534223 1.959262 4.503559 4.174075 5.423872 5.876412 5.946931 2.625880 2.091997 1.089135 2.185316 3.086645 2.480901 2.582962 1.746112 0.000000 4.890510 4.988053 5.727989 3.741464 4.214069 3.733536 4.623857 5.300341 2.466961 2.686740 1.424813 2.457320 2.811698 4.228465 5.049755 4.850011 3.687674 4.045731 6.077379 6.261585 6.881087 6.111364 4.888623 2.412342 1.345499 2.455473 3.382070 3.281621 4.299889 3.823156 2.520165 3.222340 0.000000 5.111170 4.917850 6.043232 4.266346 5.120934 4.951036 5.932016 6.178100 2.878354 2.485851 2.522130 3.826035 4.307238 5.723464 6.503064 6.170763 4.897116 5.009735 7.309500 7.358363 8.169865 7.575159 6.370292 3.773667 2.453765 2.816444 3.602130 3.254222 4.294466 4.366366 2.305124 3.708430 1.495599 0.000000 5.500348 5.124733 6.366455 4.810391 5.758803 5.696803 6.681075 6.771616 3.505945 2.941733 3.375685 4.655553 5.153546 6.539240 7.294041 6.924331 5.646752 5.674998 8.005579 8.043118 8.913222 8.356022 7.172005 4.605756 3.322004 3.447348 3.659562 2.927979 4.283338 4.443842 2.976835 4.485442 2.511362 1.402122 0.000000 5.620879 5.302785 6.381157 4.859053 5.664813 5.529852 6.448513 6.650350 3.667174 3.312593 3.428167 4.525745 4.958320 6.265666 6.997834 6.669189 5.470664 5.549365 7.731791 7.835348 8.637612 8.025940 6.879041 4.472805 3.372151 3.608578 3.468326 2.567762 4.207090 4.058076 3.439566 4.694620 2.718314 2.160012 1.085381 0.000000 6.157883 5.587847 7.038497 5.723799 6.838384 6.936216 7.956669 7.802743 4.487601 3.671669 4.618018 5.965586 6.517664 7.914435 8.657778 8.228626 6.910230 6.826487 9.260444 9.217845 10.189186 9.726615 8.539740 5.928917 4.587099 4.453846 4.589578 3.820980 4.961325 5.491321 3.748369 5.429979 3.792164 2.422060 1.395687 2.155066 0.000000 6.730906 6.085271 7.538434 6.384532 7.503115 7.642526 8.646378 8.425524 5.236689 4.426266 5.421680 6.722309 7.267874 8.631882 9.355323 8.914710 7.616375 7.499794 9.905570 9.861566 10.851374 10.408708 9.244133 6.685753 5.393507 5.202733 5.054762 4.148013 5.358073 5.901847 4.580816 6.211525 4.659196 3.403316 2.149607 2.475245 1.085275 0.000000 6.437145 5.837194 7.383042 6.119547 7.310481 7.474654 8.519795 8.260706 4.897881 3.978974 5.124150 6.520531 7.104110 8.520759 9.268901 8.816294 7.471044 7.348254 9.843998 9.739119 10.754230 10.347876 9.145903 6.496109 5.108449 4.889605 5.326545 4.761344 5.571206 6.319627 3.969227 5.707933 4.292487 2.797326 2.420071 3.403410 1.396010 2.156922 0.000000 7.184460 6.492096 8.107483 7.010664 8.260576 8.500865 9.556429 9.173012 5.857406 4.878922 6.180411 7.586541 8.189461 9.606174 10.346389 9.864807 8.507177 8.331201 10.861439 10.716243 11.782503 11.426727 10.226301 7.566831 6.172107 5.857476 6.208591 5.617950 6.334147 7.227468 4.899975 6.639700 5.377874 3.882740 3.403110 4.299112 2.154870 2.485597 1.085417 0.000000 6.099234 5.646119 7.097347 5.695676 6.815103 6.921594 7.945153 7.776612 4.465261 3.647640 4.606154 5.957152 6.519662 7.915722 8.665742 8.244995 6.929635 6.856785 9.295217 9.191334 10.154936 9.733671 8.534117 5.941100 4.597579 4.476551 5.295527 4.974751 5.589491 6.273134 3.504167 5.130668 3.791518 2.422181 2.795568 3.880839 2.418105 3.403260 1.396704 2.155308 0.000000 6.636917 6.181990 7.637709 6.341067 7.466640 7.619912 8.628476 8.383855 5.203818 4.392098 5.404462 6.709703 7.271410 8.634326 9.368516 8.941350 7.647346 7.548188 9.962929 9.816810 10.793742 10.420551 9.235440 6.704925 5.409210 5.236564 6.160917 5.937556 6.362925 7.154499 4.221965 5.740118 4.658537 3.403642 3.880840 4.966085 3.403111 4.302476 2.157470 2.485876 1.085282 0.000000 5.432036 5.185867 6.429387 4.774963 5.729703 5.678281 6.666841 6.739878 3.475637 2.909483 3.358990 4.644628 5.156832 6.541585 7.304781 6.945616 5.672536 5.713916 8.047952 8.014921 8.875830 8.365458 7.165678 4.623005 3.338279 3.479391 4.518582 4.332986 5.002524 5.385392 2.664592 4.119484 2.511163 1.403036 2.426749 3.410785 2.795517 3.880768 2.420026 3.402837 1.394959 2.149055 0.000000 5.512065 5.418150 6.502431 4.804985 5.618779 5.499628 6.425229 6.600167 3.622717 3.270147 3.401420 4.506979 4.961911 6.267372 7.012912 6.701254 5.509856 5.610056 7.801207 7.774345 8.561186 8.038858 6.866436 4.498405 3.393882 3.652455 4.940455 4.962825 5.425874 5.726721 2.939087 4.044161 2.715712 2.159604 3.409986 4.307274 3.880930 4.966167 3.404407 4.300164 2.155775 2.476716 1.085427 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3250846 0.2011163 0.1318440</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N" id="a1" x3="-2.880453" y3="3.99451" z3="-0.088827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a2" x3="-3.737049" y3="3.526555" z3="-0.351615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a3" x3="-2.808108" y3="4.926053" z3="-0.474128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="-1.729864" y3="3.231936" z3="-0.103051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="-0.457819" y3="3.874076" z3="-0.130847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.712985" y3="3.156538" z3="-0.089558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="1.649367" y3="3.699305" z3="-0.118262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="-0.418353" y3="4.958223" z3="-0.186387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.760285" y3="1.845414" z3="-0.032803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="-2.713277" y3="1.332014" z3="-0.015067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.560597" y3="1.090725" z3="0.016641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="0.709125" y3="1.741345" z3="-0.013182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.899158" y3="0.943122" z3="0.031445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="3.203523" y3="1.501296" z3="0.011114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="4.331835" y3="0.723362" z3="0.055618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="4.230015" y3="-0.692467" z3="0.12529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.959083" y3="-1.27179" z3="0.148669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="2.898783" y3="-2.34912" z3="0.192294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a19" x3="5.3648" y3="-1.464441" z3="0.115833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="5.285869" y3="-2.424788" z3="0.41826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="6.233635" y3="-1.021435" z3="0.377499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="5.313096" y3="1.18721" z3="0.036462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="3.321343" y3="2.576296" z3="-0.037892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="1.801892" y3="-0.474511" z3="0.103718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a25" x3="0.521651" y3="-1.063597" z3="0.137444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="0.431709" y3="-2.553722" z3="0.21646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="0.618271" y3="-3.233042" z3="-1.139105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-0.187735" y3="-2.961284" z3="-1.824444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="0.591409" y3="-4.316272" z3="-0.992431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="1.570994" y3="-2.974014" z3="-1.605406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.543116" y3="-2.793748" z3="0.629825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="1.172151" y3="-2.88043" z3="0.945341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a33" x3="-0.606175" y3="-0.331563" z3="0.09282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a34" x3="-1.93178" y3="-1.023595" z3="0.121887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a35" x3="-2.551901" y3="-1.406372" z3="-1.075946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-2.061041" y3="-1.217937" z3="-2.025481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a37" x3="-3.806448" y3="-2.017298" z3="-1.046174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.280816" y3="-2.312167" z3="-1.97671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a39" x3="-4.448793" y3="-2.242945" z3="0.172543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-5.424437" y3="-2.71823" z3="0.192479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a41" x3="-3.838317" y3="-1.850751" z3="1.365964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-4.336998" y3="-2.017863" z3="2.315322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a43" x3="-2.585831" y3="-1.236934" z3="1.344669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-2.113501" y3="-0.92766" z3="2.271722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C21H20N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2447999999999</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/21C.3N.20H">
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3251063 0.2011049 0.1318460</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.543163" y3="-2.793751" z3="0.629391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="1.172073" y3="-2.88058" z3="0.945024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a33" x3="-0.606121" y3="-0.331595" z3="0.09262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a34" x3="-1.931705" y3="-1.02357" z3="0.121843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a35" x3="-2.552197" y3="-1.405958" z3="-1.07593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-2.061554" y3="-1.217298" z3="-2.025536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a37" x3="-3.80676" y3="-2.016832" z3="-1.045984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.281386" y3="-2.311425" z3="-1.97648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a39" x3="-4.448774" y3="-2.242792" z3="0.172842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-5.424446" y3="-2.718017" z3="0.192909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a41" x3="-3.837936" y3="-1.850999" z3="1.366208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-4.336364" y3="-2.018361" z3="2.315661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a43" x3="-2.585431" y3="-1.237256" z3="1.344757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-2.112772" y3="-0.928322" z3="2.271758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C21H20N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2447999999999</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/21C.3N.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;9;11;12;13;14;15;16;17;24;26;27;33;34;35;37;39;41;43;1;19;25;2;3;7;8;10;18;20;21;22;23;28;29;30;31;32;36;38;40;42;44/rA:44nN0H0H0C0C0C0H0H0C0H0C0C0C0C0C0C0C0H0N0H0H0H0H0C0N0C0C0H0H0H0H0H0C0C0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8804,3.9944,-.0888;-3.7374,3.5262,-.35;-2.8085,4.9257,-.4748;-1.7299,3.2318,-.1032;-.4579,3.874,-.131;.713,3.1565,-.0899;1.6493,3.6993,-.1185;-.4186,4.9582,-.1864;-1.7603,1.8453,-.0331;-2.7132,1.3318,-.0153;-.5606,1.0907,.0164;.7091,1.7413,-.0136;1.8992,.9431,.0311;3.2037,1.5012,.0106;4.3319,.7232,.0554;4.23,-.6926,.1256;2.9591,-1.2719,.149;2.8987,-2.3492,.193;5.3649,-1.4646,.1165;5.2857,-2.4246,.4201;6.2333,-1.0214,.3795;5.3132,1.1868,.0361;3.3216,2.5761,-.0389;1.802,-.4745,.1036;.5217,-1.0636,.1373;.4317,-2.5537,.2161;.6183,-3.2327,-1.1396;-.188,-2.9611,-1.8247;.5921,-4.316,-.9932;1.5708,-2.973,-1.6061;-.5432,-2.7938,.6294;1.1721,-2.8806,.945;-.6061,-.3316,.0926;-1.9317,-1.0236,.1218;-2.5522,-1.406,-1.0759;-2.0616,-1.2173,-2.0255;-3.8068,-2.0168,-1.046;-4.2814,-2.3114,-1.9765;-4.4488,-2.2428,.1728;-5.4244,-2.718,.1929;-3.8379,-1.851,1.3662;-4.3364,-2.0184,2.3157;-2.5854,-1.2373,1.3448;-2.1128,-.9283,2.2718;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 1.010832 0.000000 1.010664 1.684310 0.000000 1.380339 2.043872 2.042210 0.000000 2.425889 3.305150 2.598036 1.425221 0.000000 3.689746 4.473214 3.959659 2.444060 1.373791 0.000000 4.539411 5.394430 4.637162 3.411440 2.114447 1.082687 0.000000 2.645519 3.618206 2.407466 2.169486 1.086290 2.129723 2.421916 0.000000 2.424155 2.614350 3.283735 1.388669 2.412809 2.799907 3.882021 3.393192 0.000000 2.668862 2.444640 3.624400 2.141215 3.400427 3.882514 4.964632 4.294785 1.082630 0.000000 3.718071 4.019682 4.472306 2.442547 2.789076 2.429123 3.421470 3.875364 1.418137 2.166357 0.000000 4.238735 4.803169 4.767280 2.859838 2.433949 1.417271 2.174557 3.413199 2.471685 3.446785 1.426990 0.000000 5.671832 6.211991 6.187073 4.292669 3.764629 2.514186 2.771562 4.641181 3.769620 4.629039 2.464258 1.433683 0.000000 6.575844 7.239371 6.936071 5.229548 4.365441 2.992292 2.695248 5.011026 4.976041 5.919370 3.786537 2.506164 1.418956 0.000000 7.920782 8.551849 8.302268 6.562311 5.736223 4.363366 4.010464 6.368749 6.195274 7.071710 4.906389 3.763727 2.442700 1.371212 0.000000 8.518920 9.027940 9.025892 7.139630 6.549509 5.218422 5.099856 7.323826 6.507661 7.233721 5.112907 4.282508 2.849039 2.424746 1.421173 0.000000 7.867026 8.253077 8.489082 6.506454 6.183391 4.971221 5.147806 7.094726 5.658832 6.243515 4.241171 3.764054 2.458329 2.787285 2.423546 1.396906 0.000000 8.585922 8.879856 9.270473 7.256667 7.078095 5.930443 6.184030 8.034040 6.272982 6.714634 4.881638 4.644226 3.444446 3.866749 3.393004 2.126341 1.079890 0.000000 9.890829 10.391231 10.391870 8.511270 7.903619 6.560368 6.366099 8.648320 7.857885 8.549499 6.453776 5.654315 4.220838 3.671291 2.420198 1.372634 2.413754 2.621219 0.000000 10.399388 10.836060 10.970119 9.027042 8.541923 7.233171 7.142513 9.349445 8.251215 8.847736 6.833659 6.203829 4.791733 4.462551 3.309264 2.049618 2.610586 2.398968 1.009964 0.000000 10.413294 10.983012 10.855958 9.040762 8.306448 6.938971 6.598925 8.962322 8.502058 9.259234 7.123846 6.188954 4.771229 3.959566 2.600744 2.045877 3.291829 3.594093 1.009783 1.693702 0.000000 8.662200 9.356021 8.955612 7.335350 6.368239 5.005811 4.445306 6.864882 7.104435 8.027943 5.874620 4.637632 3.422706 2.133026 1.085549 2.171108 3.405890 4.284663 2.653188 3.631914 2.416760 0.000000 6.362288 7.129403 6.579419 5.094292 3.997160 2.672914 2.016026 4.436778 5.134172 6.161830 4.157008 2.742725 2.166775 1.082540 2.112605 3.396623 3.869641 4.948902 4.530696 5.392198 4.647071 2.429493 0.000000 6.475573 6.848072 7.124153 5.123879 4.906275 3.795747 4.182486 5.876148 4.253230 4.864599 2.835366 2.473431 1.422754 2.424153 2.799444 2.437866 1.405964 2.173733 3.697946 4.004855 4.473389 3.884993 3.411124 0.000000 6.099879 6.280373 6.880142 4.855736 5.040972 4.230549 4.901248 6.103328 3.701058 4.028123 2.413904 2.815205 2.436334 3.713114 4.209150 3.726870 2.446336 2.702945 4.859872 4.962651 5.716891 5.294695 4.595471 1.409783 0.000000 7.344483 7.393752 8.180376 6.184467 6.498306 5.725377 6.379287 7.570611 4.921216 5.004172 3.782423 4.310137 3.796809 4.916145 5.096604 4.230736 2.834666 2.475514 5.052986 4.859943 6.002741 6.152537 5.893416 2.492744 1.494953 0.000000 8.097881 8.079472 8.873778 6.955440 7.258123 6.475548 7.082245 8.311069 5.715567 5.761728 4.627937 5.100670 4.521990 5.515128 5.555856 4.593187 3.314290 2.785043 5.218648 4.986975 6.222980 6.554152 6.500928 3.248778 2.518904 1.527681 0.000000 7.657775 7.540441 8.419685 6.610125 7.047017 6.422379 7.116776 8.090278 5.365025 5.299026 4.466071 5.118407 4.800364 5.897809 6.126857 5.335641 4.080840 3.738062 6.069836 5.940374 7.060744 7.136671 6.794722 3.723193 2.820254 2.171392 1.092335 0.000000 9.051961 8.980941 9.861072 7.946879 8.301885 7.527851 8.131883 9.363866 6.664550 6.616521 5.619609 6.137097 5.515025 6.455024 6.362285 5.255018 4.021665 3.255093 5.669367 5.253991 6.675458 7.323234 7.474116 4.174211 3.443976 2.143263 1.093449 1.770718 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2.476787 1.085439 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3251200 0.2011009 0.1318487</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N" id="a1" x3="-2.880182" y3="3.994465" z3="-0.088733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a2" x3="-3.73753" y3="3.526057" z3="-0.34816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a3" x3="-2.808755" y3="4.925501" z3="-0.475367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="-1.729826" y3="3.23187" z3="-0.103281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="-0.457756" y3="3.873965" z3="-0.131333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.713028" y3="3.156411" z3="-0.090353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="1.649421" y3="3.699153" z3="-0.11906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="-0.418487" y3="4.95813" z3="-0.186741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.760239" y3="1.845268" z3="-0.033122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="-2.713222" y3="1.331855" z3="-0.015347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.560574" y3="1.090692" z3="0.016272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="0.709166" y3="1.741236" z3="-0.013847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.899207" y3="0.943033" z3="0.03083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="3.203626" y3="1.501123" z3="0.01013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <atom elementType="C" id="a33" x3="-0.606159" y3="-0.331637" z3="0.092642">
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                           <atom elementType="C" id="a34" x3="-1.931723" y3="-1.023588" z3="0.121887">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a35" x3="-2.552443" y3="-1.405602" z3="-1.07589">
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                           <atom elementType="H" id="a36" x3="-2.06193" y3="-1.216693" z3="-2.025515">
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                           <atom elementType="H" id="a38" x3="-4.281797" y3="-2.310737" z3="-1.976431">
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                           <atom elementType="C" id="a39" x3="-4.448855" y3="-2.242704" z3="0.172935">
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                           <atom elementType="H" id="a40" x3="-5.42455" y3="-2.717877" z3="0.19302">
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                           <atom elementType="C" id="a41" x3="-3.837803" y3="-1.851287" z3="1.366313">
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                           <atom elementType="H" id="a42" x3="-4.336089" y3="-2.018887" z3="2.315799">
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                           <atom elementType="C" id="a43" x3="-2.585279" y3="-1.237613" z3="1.344845">
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                           <atom elementType="H" id="a44" x3="-2.112433" y3="-0.928979" z3="2.271852">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C21H20N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2447999999999</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/21C.3N.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;9;11;12;13;14;15;16;17;24;26;27;33;34;35;37;39;41;43;1;19;25;2;3;7;8;10;18;20;21;22;23;28;29;30;31;32;36;38;40;42;44/rA:44nN0H0H0C0C0C0H0H0C0H0C0C0C0C0C0C0C0H0N0H0H0H0H0C0N0C0C0H0H0H0H0H0C0C0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8802,3.9945,-.0887;-3.7375,3.5261,-.3482;-2.8088,4.9255,-.4754;-1.7298,3.2319,-.1033;-.4578,3.874,-.1313;.713,3.1564,-.0904;1.6494,3.6992,-.1191;-.4185,4.9581,-.1867;-1.7602,1.8453,-.0331;-2.7132,1.3319,-.0153;-.5606,1.0907,.0163;.7092,1.7412,-.0138;1.8992,.943,.0308;3.2036,1.5011,.0101;4.3318,.7231,.0551;4.23,-.6926,.1259;2.9591,-1.2719,.1493;2.8986,-2.3492,.1937;5.3649,-1.4647,.1169;5.2855,-2.4245,.4211;6.2331,-1.0213,.3806;5.3132,1.1868,.0356;3.3216,2.5761,-.0397;1.802,-.4745,.1037;.5216,-1.0636,.1374;.4316,-2.5538,.2159;.6186,-3.2325,-1.1399;-.1877,-2.9609,-1.825;.5926,-4.3158,-.9938;1.5711,-2.9725,-1.6061;-.5433,-2.7939,.6289;1.1718,-2.8808,.945;-.6062,-.3316,.0926;-1.9317,-1.0236,.1219;-2.5524,-1.4056,-1.0759;-2.0619,-1.2167,-2.0255;-3.807,-2.0164,-1.0459;-4.2818,-2.3107,-1.9764;-4.4489,-2.2427,.1729;-5.4245,-2.7179,.193;-3.8378,-1.8513,1.3663;-4.3361,-2.0189,2.3158;-2.5853,-1.2376,1.3448;-2.1124,-.929,2.2719;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.476787 1.085440 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3251249 0.2010990 0.1318502</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="-1.729849" y3="3.231891" z3="-0.103279">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="1.649379" y3="3.699178" z3="-0.119481">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a8" x3="-0.418482" y3="4.958134" z3="-0.186972">
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                           </atom>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a35" x3="-2.552585" y3="-1.405396" z3="-1.075905">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a36" x3="-2.06217" y3="-1.216346" z3="-2.025552">
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                           </atom>
                           <atom elementType="C" id="a41" x3="-3.837695" y3="-1.851441" z3="1.366361">
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                           <atom elementType="H" id="a42" x3="-4.335885" y3="-2.019179" z3="2.315871">
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                           <atom elementType="H" id="a44" x3="-2.112231" y3="-0.92928" z3="2.271859">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C21H20N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2447999999999</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/21C.3N.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;9;11;12;13;14;15;16;17;24;26;27;33;34;35;37;39;41;43;1;19;25;2;3;7;8;10;18;20;21;22;23;28;29;30;31;32;36;38;40;42;44/rA:44nN0H0H0C0C0C0H0H0C0H0C0C0C0C0C0C0C0H0N0H0H0H0H0C0N0C0C0H0H0H0H0H0C0C0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8802,3.9945,-.0886;-3.7377,3.526,-.3474;-2.809,4.9254,-.4754;-1.7298,3.2319,-.1033;-.4578,3.874,-.1315;.713,3.1564,-.0906;1.6494,3.6992,-.1195;-.4185,4.9581,-.187;-1.7602,1.8453,-.0331;-2.7132,1.3319,-.0153;-.5606,1.0907,.0162;.7092,1.7412,-.014;1.8992,.943,.0307;3.2036,1.5011,.01;4.3319,.723,.0551;4.23,-.6927,.126;2.959,-1.2719,.1494;2.8986,-2.3492,.1939;5.3649,-1.4647,.1172;5.2854,-2.4245,.4215;6.233,-1.0215,.381;5.3132,1.1867,.0355;3.3216,2.576,-.0399;1.802,-.4746,.1037;.5216,-1.0636,.1373;.4316,-2.5538,.2158;.6188,-3.2324,-1.14;-.1873,-2.9608,-1.8253;.5927,-4.3157,-.9939;1.5715,-2.9725,-1.606;-.5434,-2.7939,.6286;1.1716,-2.8808,.945;-.6062,-.3316,.0926;-1.9317,-1.0236,.1219;-2.5526,-1.4054,-1.0759;-2.0622,-1.2163,-2.0256;-3.8072,-2.0162,-1.0459;-4.282,-2.3104,-1.9764;-4.4489,-2.2427,.173;-5.4246,-2.7179,.1931;-3.8377,-1.8514,1.3664;-4.3359,-2.0192,2.3159;-2.5852,-1.2378,1.3449;-2.1122,-.9293,2.2719;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.476783 1.085440 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3251256 0.2010979 0.1318503</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a2" x3="-3.737701" y3="3.525982" z3="-0.347159">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a3" x3="-2.808982" y3="4.925442" z3="-0.475372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="-1.729841" y3="3.231889" z3="-0.10327">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a5" x3="-0.457768" y3="3.873962" z3="-0.13163">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a6" x3="0.713017" y3="3.15639" z3="-0.090779">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a7" x3="1.64939" y3="3.699151" z3="-0.11973">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="-0.418435" y3="4.958115" z3="-0.187157">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a14" x3="3.203636" y3="1.50106" z3="0.009926">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a41" x3="-3.837711" y3="-1.85149" z3="1.366367">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a42" x3="-4.335901" y3="-2.019264" z3="2.315869">
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C21H20N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2447999999999</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/21C.3N.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;9;11;12;13;14;15;16;17;24;26;27;33;34;35;37;39;41;43;1;19;25;2;3;7;8;10;18;20;21;22;23;28;29;30;31;32;36;38;40;42;44/rA:44nN0H0H0C0C0C0H0H0C0H0C0C0C0C0C0C0C0H0N0H0H0H0H0C0N0C0C0H0H0H0H0H0C0C0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8802,3.9945,-.0886;-3.7377,3.526,-.3472;-2.809,4.9254,-.4754;-1.7298,3.2319,-.1033;-.4578,3.874,-.1316;.713,3.1564,-.0908;1.6494,3.6992,-.1197;-.4184,4.9581,-.1872;-1.7602,1.8453,-.0331;-2.7132,1.3319,-.0151;-.5606,1.0907,.0162;.7092,1.7412,-.0141;1.8992,.943,.0307;3.2036,1.5011,.0099;4.3319,.723,.0551;4.23,-.6927,.126;2.959,-1.2719,.1495;2.8986,-2.3492,.1941;5.3649,-1.4647,.1173;5.2854,-2.4245,.4216;6.233,-1.0215,.3811;5.3132,1.1867,.0355;3.3216,2.576,-.04;1.802,-.4746,.1037;.5216,-1.0636,.1374;.4316,-2.5538,.2158;.6189,-3.2323,-1.14;-.1871,-2.9606,-1.8254;.5926,-4.3157,-.994;1.5716,-2.9725,-1.6059;-.5435,-2.7939,.6285;1.1715,-2.8809,.945;-.6062,-.3316,.0926;-1.9318,-1.0236,.1219;-2.5526,-1.4053,-1.0759;-2.0622,-1.2163,-2.0255;-3.8072,-2.0162,-1.0459;-4.282,-2.3103,-1.9764;-4.4489,-2.2427,.173;-5.4246,-2.7179,.1931;-3.8377,-1.8515,1.3664;-4.3359,-2.0193,2.3159;-2.5852,-1.2378,1.3449;-2.1123,-.9294,2.2719;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.506100 1.418933 0.000000 7.920615 8.551965 8.302601 6.562289 5.736175 4.363312 4.010416 6.368661 6.195227 7.071706 4.906395 3.763678 2.442699 1.371220 0.000000 8.518767 9.028003 9.026173 7.139620 6.549461 5.218357 5.099792 7.323739 6.507624 7.233744 5.112915 4.282460 2.849039 2.424724 1.421139 0.000000 7.866898 8.253070 8.489297 6.506461 6.183361 4.971165 5.147758 7.094667 5.658801 6.243547 4.241172 3.764015 2.458329 2.787261 2.423527 1.396919 0.000000 8.585842 8.879854 9.270688 7.256715 7.078096 5.930409 6.183997 8.034012 6.272994 6.714719 4.881670 4.644215 3.444461 3.866724 3.392968 2.126331 1.079890 0.000000 9.890730 10.391369 10.392219 8.511314 7.903626 6.560356 6.366088 8.648287 7.857896 8.549569 6.453826 5.654314 4.220883 3.671325 2.420220 1.372677 2.413786 2.621198 0.000000 10.399017 10.835832 10.970185 9.026826 8.541690 7.232939 7.142311 9.349179 8.250968 8.847551 6.833457 6.203603 4.791569 4.462418 3.309167 2.049511 2.610414 2.398749 1.009973 0.000000 10.412965 10.982918 10.856181 9.040599 8.306289 6.938827 6.598825 8.962133 8.501856 9.259073 7.123698 6.188792 4.771131 3.959537 2.600755 2.045791 3.291679 3.593874 1.009799 1.693562 0.000000 8.661993 9.356148 8.955948 7.335292 6.368152 5.005727 4.445219 6.864746 7.104364 8.027915 5.874609 4.637559 3.422688 2.133016 1.085549 2.171093 3.405885 4.284640 2.653230 3.631910 2.416926 0.000000 6.362117 7.129576 6.579799 5.094259 3.997112 2.672874 2.015985 4.436685 5.134127 6.161809 4.157026 2.742687 2.166768 1.082543 2.112595 3.396588 3.869620 4.948879 4.530711 5.392069 4.647059 2.429445 0.000000 6.475482 6.848058 7.124367 5.123920 4.906292 3.795740 4.182496 5.876145 4.253219 4.864637 2.835388 2.473439 1.422803 2.424170 2.799459 2.437877 1.405942 2.173718 3.697977 4.004659 4.473248 3.885008 3.411157 0.000000 6.099825 6.280245 6.880241 4.855793 5.040993 4.230534 4.901245 6.103337 3.701065 4.028192 2.413922 2.815219 2.436347 3.713097 4.209139 3.726872 2.446323 2.702961 4.859889 4.962453 5.716716 5.294683 4.595475 1.409756 0.000000 7.344422 7.393512 8.180372 6.184504 6.498315 5.725357 6.379285 7.570611 4.921199 5.004215 3.782414 4.310146 3.796842 4.916161 5.096639 4.230802 2.834717 2.475600 5.053049 4.859862 6.002642 6.152581 5.893445 2.492738 1.494949 0.000000 8.097886 8.079817 8.873642 6.955411 7.257804 6.475015 7.081575 8.310699 5.715587 5.762007 4.627820 5.100240 4.521449 5.514400 5.555149 4.592721 3.313998 2.785155 5.218257 4.986745 6.222576 6.553382 6.500136 3.248381 2.518834 1.527680 0.000000 7.657806 7.541058 8.419397 6.610034 7.046499 6.421566 7.115761 8.089694 5.365043 5.299425 4.465866 5.117744 4.799563 5.896761 6.125865 5.334997 4.080451 3.738159 6.069303 5.940071 7.060219 7.135570 6.793555 3.722661 2.820152 2.171377 1.092333 0.000000 9.051988 8.981179 9.860937 7.946884 8.301641 7.527430 8.131343 9.363574 6.664589 6.616788 5.619538 6.136778 5.514627 6.454451 6.361715 5.254653 4.021459 3.255204 5.669025 5.253832 6.675113 7.322600 7.473481 4.173929 3.443952 2.143302 1.093446 1.770725 0.000000 8.405941 8.485522 9.101971 7.186964 7.291533 6.371542 6.835656 8.298700 6.065186 6.278427 4.866967 5.049483 4.256431 5.028661 4.902549 3.906951 2.810408 2.321487 4.430785 4.266498 5.429864 5.830352 6.025006 3.035721 2.790212 2.189408 1.091891 1.772403 1.771125 0.000000 7.215029 7.148166 8.120329 6.184936 6.711624 6.123922 6.894097 7.795839 4.841534 4.705807 3.932600 4.748654 4.504314 5.733271 6.038778 5.239627 3.848841 3.497804 6.077584 5.844215 7.008811 7.106190 6.649960 3.340050 2.090346 1.085708 2.161281 2.485301 2.497813 3.081902 0.000000 8.047070 8.174261 8.876997 6.847126 7.031500 6.142637 6.682746 8.078367 5.647014 5.810431 4.431291 4.743175 3.998479 4.919895 4.875249 3.848788 2.533137 1.956903 4.502765 4.172042 5.421607 5.875896 5.947339 2.625947 2.092143 1.089154 2.185517 3.086693 2.480661 2.583713 1.746144 0.000000 4.890686 4.988073 5.728140 3.741596 4.214164 3.733643 4.623825 5.300449 2.467086 2.686739 1.425073 2.457285 2.811672 4.228503 5.049553 4.849737 3.687589 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3.469398 2.568780 4.209303 4.057725 3.440854 4.695970 2.718295 2.159995 1.085391 0.000000 6.156605 5.586470 7.036193 5.722421 6.837264 6.935405 7.955932 7.801396 4.486281 3.669988 4.617473 5.964919 6.517562 7.914363 8.657903 8.229273 6.911193 6.827607 9.261970 9.219258 10.189744 9.726727 8.539294 5.929648 4.587597 4.455123 4.591052 3.821583 4.964705 5.491772 3.749709 5.431308 3.792145 2.422036 1.395697 2.155110 0.000000 6.729010 6.083845 7.535199 6.382666 7.501572 7.641405 8.645392 8.423715 5.234993 4.424193 5.420949 6.721466 7.267763 8.631769 9.355607 8.915803 7.617813 7.501634 9.907682 9.864022 10.852887 10.408924 9.243446 6.686715 5.394219 5.204180 5.056536 4.148999 5.361772 5.902636 4.582191 6.213044 4.659201 3.403312 2.149627 2.475301 1.085298 0.000000 6.436724 5.835567 7.381847 6.118862 7.309936 7.474276 8.519392 8.259887 4.897221 3.978132 5.123940 6.520141 7.104029 8.520756 9.268816 8.816320 7.471303 7.348321 9.844733 9.739137 10.753482 10.347857 9.145809 6.496484 5.108570 4.890580 5.327816 4.761500 5.574558 6.320086 3.970343 5.708992 4.292437 2.797289 2.420059 3.403421 1.395983 2.156920 0.000000 7.183925 6.490222 8.106061 7.009880 8.259948 8.500438 9.555986 9.172057 5.856690 4.878042 6.180182 7.586133 8.189396 9.606189 10.346349 9.864908 8.507511 8.331369 10.862272 10.716410 11.781859 11.426747 10.226202 7.567259 6.172275 5.858516 6.210085 5.618229 6.337866 7.228266 4.901077 6.640844 5.377842 3.882722 3.403115 4.299143 2.154859 2.485593 1.085435 0.000000 6.099918 5.644766 7.097682 5.695937 6.815336 6.921796 7.945211 7.776606 4.465470 3.647876 4.606381 5.957140 6.519631 7.915812 8.665431 8.244331 6.929111 6.855681 9.295046 9.189764 10.152776 9.733513 8.534436 5.941067 4.597285 4.477061 5.296227 4.974402 5.592072 6.273107 3.504937 5.131262 3.791464 2.422154 2.795556 3.880839 2.418078 3.403256 1.396692 2.155310 0.000000 6.638186 6.180560 7.638812 6.341798 7.467281 7.620428 8.628796 8.384241 5.204443 4.392832 5.404908 6.709907 7.271439 8.634505 9.368120 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2.476778 1.085439 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3251266 0.2010974 0.1318505</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N" id="a1" x3="-2.880152" y3="3.994486" z3="-0.088583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a2" x3="-3.737706" y3="3.526015" z3="-0.347157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a3" x3="-2.808968" y3="4.925475" z3="-0.475334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="-1.729841" y3="3.231897" z3="-0.103287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="-0.457763" y3="3.873966" z3="-0.13169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.713019" y3="3.156391" z3="-0.090846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="1.649392" y3="3.699149" z3="-0.119836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="-0.418421" y3="4.958118" z3="-0.187241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.760238" y3="1.845295" z3="-0.03305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="-2.713239" y3="1.331916" z3="-0.015111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.560587" y3="1.090682" z3="0.016231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="0.709184" y3="1.741229" z3="-0.014115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.899208" y3="0.94301" z3="0.030652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="3.203632" y3="1.501059" z3="0.009926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="4.331861" y3="0.723042" z3="0.05508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="4.229975" y3="-0.692662" z3="0.126074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.959042" y3="-1.271935" z3="0.14953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a18" x3="2.898629" y3="-2.349213" z3="0.19411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a19" x3="5.3649" y3="-1.464747" z3="0.117386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a20" x3="5.285366" y3="-2.424507" z3="0.42166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="6.232987" y3="-1.021463" z3="0.381238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a22" x3="5.313203" y3="1.186724" z3="0.035526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="3.321614" y3="2.575994" z3="-0.040015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="1.801969" y3="-0.474586" z3="0.103706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a25" x3="0.521635" y3="-1.063649" z3="0.137349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="0.431599" y3="-2.553819" z3="0.215762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="0.618888" y3="-3.23234" z3="-1.140092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="-0.18702" y3="-2.960496" z3="-1.825516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="0.59251" y3="-4.315672" z3="-0.994078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="1.571677" y3="-2.972606" z3="-1.605877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.54348" y3="-2.793928" z3="0.628473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="1.171537" y3="-2.880903" z3="0.944985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a33" x3="-0.606185" y3="-0.33161" z3="0.092617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a34" x3="-1.931756" y3="-1.023566" z3="0.121905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a35" x3="-2.552641" y3="-1.405302" z3="-1.075874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-2.062267" y3="-1.21617" z3="-2.025525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a37" x3="-3.80721" y3="-2.016145" z3="-1.045877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.282112" y3="-2.310241" z3="-1.976386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a39" x3="-4.448879" y3="-2.242706" z3="0.173017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-5.424566" y3="-2.717889" z3="0.193128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a41" x3="-3.837663" y3="-1.851561" z3="1.366403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-4.335817" y3="-2.019381" z3="2.315915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a43" x3="-2.585139" y3="-1.237885" z3="1.3449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-2.112177" y3="-0.929465" z3="2.271917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C21H20N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2447999999999</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/21C.3N.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;9;11;12;13;14;15;16;17;24;26;27;33;34;35;37;39;41;43;1;19;25;2;3;7;8;10;18;20;21;22;23;28;29;30;31;32;36;38;40;42;44/rA:44nN0H0H0C0C0C0H0H0C0H0C0C0C0C0C0C0C0H0N0H0H0H0H0C0N0C0C0H0H0H0H0H0C0C0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8802,3.9945,-.0886;-3.7377,3.526,-.3472;-2.809,4.9255,-.4753;-1.7298,3.2319,-.1033;-.4578,3.874,-.1317;.713,3.1564,-.0908;1.6494,3.6991,-.1198;-.4184,4.9581,-.1872;-1.7602,1.8453,-.0331;-2.7132,1.3319,-.0151;-.5606,1.0907,.0162;.7092,1.7412,-.0141;1.8992,.943,.0307;3.2036,1.5011,.0099;4.3319,.723,.0551;4.23,-.6927,.1261;2.959,-1.2719,.1495;2.8986,-2.3492,.1941;5.3649,-1.4647,.1174;5.2854,-2.4245,.4217;6.233,-1.0215,.3812;5.3132,1.1867,.0355;3.3216,2.576,-.04;1.802,-.4746,.1037;.5216,-1.0636,.1373;.4316,-2.5538,.2158;.6189,-3.2323,-1.1401;-.187,-2.9605,-1.8255;.5925,-4.3157,-.9941;1.5717,-2.9726,-1.6059;-.5435,-2.7939,.6285;1.1715,-2.8809,.945;-.6062,-.3316,.0926;-1.9318,-1.0236,.1219;-2.5526,-1.4053,-1.0759;-2.0623,-1.2162,-2.0255;-3.8072,-2.0161,-1.0459;-4.2821,-2.3102,-1.9764;-4.4489,-2.2427,.173;-5.4246,-2.7179,.1931;-3.8377,-1.8516,1.3664;-4.3358,-2.0194,2.3159;-2.5851,-1.2379,1.3449;-2.1122,-.9295,2.2719;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.476778 1.085439 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3251246 0.2010975 0.1318505</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N" id="a1" x3="-2.880155" y3="3.994471" z3="-0.088607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a2" x3="-3.737712" y3="3.526011" z3="-0.347186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a3" x3="-2.808964" y3="4.925474" z3="-0.475322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="-1.729845" y3="3.231882" z3="-0.103302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="-0.457767" y3="3.873954" z3="-0.131727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.713016" y3="3.156383" z3="-0.090879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="-0.418428" y3="4.958105" z3="-0.187299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a10" x3="-2.713238" y3="1.331899" z3="-0.015083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="3.203633" y3="1.501056" z3="0.009931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="4.331863" y3="0.723043" z3="0.055095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="4.229978" y3="-0.692662" z3="0.126098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="2.959049" y3="-1.271937" z3="0.149553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a19" x3="5.36491" y3="-1.464741" z3="0.117422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a21" x3="6.232989" y3="-1.021452" z3="0.381289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a23" x3="3.32161" y3="2.575992" z3="-0.040014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="1.801971" y3="-0.474592" z3="0.103718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a25" x3="0.521638" y3="-1.063657" z3="0.137357">
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                           <atom elementType="C" id="a26" x3="0.431602" y3="-2.553828" z3="0.215734">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a28" x3="-0.186981" y3="-2.960408" z3="-1.825574">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a30" x3="1.571709" y3="-2.972613" z3="-1.60589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a31" x3="-0.543477" y3="-2.793951" z3="0.628432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a32" x3="1.171536" y3="-2.880932" z3="0.944952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a33" x3="-0.606182" y3="-0.331618" z3="0.092629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a34" x3="-1.931758" y3="-1.023568" z3="0.121921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a35" x3="-2.552659" y3="-1.405279" z3="-1.075859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a36" x3="-2.062295" y3="-1.216135" z3="-2.025512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a37" x3="-3.80723" y3="-2.016119" z3="-1.045856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.282143" y3="-2.310199" z3="-1.976365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a39" x3="-4.448886" y3="-2.242695" z3="0.173041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-5.424575" y3="-2.717875" z3="0.193156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a41" x3="-3.837655" y3="-1.851572" z3="1.366426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-4.3358" y3="-2.019403" z3="2.315942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a43" x3="-2.585127" y3="-1.237901" z3="1.344919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-2.112155" y3="-0.929498" z3="2.271937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C21H20N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2447999999999</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/21C.3N.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;9;11;12;13;14;15;16;17;24;26;27;33;34;35;37;39;41;43;1;19;25;2;3;7;8;10;18;20;21;22;23;28;29;30;31;32;36;38;40;42;44/rA:44nN0H0H0C0C0C0H0H0C0H0C0C0C0C0C0C0C0H0N0H0H0H0H0C0N0C0C0H0H0H0H0H0C0C0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8802,3.9945,-.0886;-3.7377,3.526,-.3472;-2.809,4.9255,-.4753;-1.7298,3.2319,-.1033;-.4578,3.874,-.1317;.713,3.1564,-.0909;1.6494,3.6991,-.1199;-.4184,4.9581,-.1873;-1.7602,1.8453,-.033;-2.7132,1.3319,-.0151;-.5606,1.0907,.0162;.7092,1.7412,-.0141;1.8992,.943,.0307;3.2036,1.5011,.0099;4.3319,.723,.0551;4.23,-.6927,.1261;2.959,-1.2719,.1496;2.8986,-2.3492,.1941;5.3649,-1.4647,.1174;5.2854,-2.4245,.4217;6.233,-1.0215,.3813;5.3132,1.1867,.0355;3.3216,2.576,-.04;1.802,-.4746,.1037;.5216,-1.0637,.1374;.4316,-2.5538,.2157;.6189,-3.2323,-1.1401;-.187,-2.9604,-1.8256;.5925,-4.3156,-.9942;1.5717,-2.9726,-1.6059;-.5435,-2.794,.6284;1.1715,-2.8809,.945;-.6062,-.3316,.0926;-1.9318,-1.0236,.1219;-2.5527,-1.4053,-1.0759;-2.0623,-1.2161,-2.0255;-3.8072,-2.0161,-1.0459;-4.2821,-2.3102,-1.9764;-4.4489,-2.2427,.173;-5.4246,-2.7179,.1932;-3.8377,-1.8516,1.3664;-4.3358,-2.0194,2.3159;-2.5851,-1.2379,1.3449;-2.1122,-.9295,2.2719;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 1.010803 0.000000 1.010635 1.684486 0.000000 1.380207 2.043899 2.042339 0.000000 2.425768 3.305379 2.598438 1.425218 0.000000 3.689618 4.473400 3.960028 2.444059 1.373794 0.000000 4.539270 5.394674 4.637579 3.411427 2.114428 1.082692 0.000000 2.645455 3.618578 2.408045 2.169496 1.086287 2.129710 2.421860 0.000000 2.424109 2.614179 3.283750 1.388711 2.412816 2.799879 3.881997 3.393216 0.000000 2.668812 2.444170 3.624192 2.141210 3.400412 3.882487 4.964608 4.294785 1.082632 0.000000 3.717988 4.019587 4.472419 2.442587 2.789107 2.429134 3.421493 3.875392 1.418110 2.166352 0.000000 4.238636 4.803258 4.767550 2.859875 2.433959 1.417248 2.174540 3.413187 2.471686 3.446811 1.427040 0.000000 5.671685 6.212051 6.187325 4.292663 3.764596 2.514135 2.771528 4.641120 3.769580 4.629039 2.464266 1.433638 0.000000 6.575660 7.239492 6.936384 5.229511 4.365381 2.992230 2.695199 5.010929 4.975979 5.919341 3.786528 2.506100 1.418934 0.000000 7.920612 8.551988 8.302600 6.562291 5.736174 4.363313 4.010415 6.368654 6.195232 7.071709 4.906395 3.763679 2.442699 1.371221 0.000000 8.518762 9.028028 9.026176 7.139619 6.549458 5.218356 5.099791 7.323733 6.507626 7.233742 5.112910 4.282457 2.849033 2.424722 1.421141 0.000000 7.866898 8.253101 8.489308 6.506463 6.183361 4.971166 5.147758 7.094664 5.658807 6.243549 4.241171 3.764015 2.458324 2.787258 2.423528 1.396915 0.000000 8.585847 8.879892 9.270708 7.256720 7.078099 5.930413 6.183999 8.034013 6.273004 6.714725 4.881672 4.644217 3.444457 3.866723 3.392969 2.126326 1.079891 0.000000 9.890730 10.391400 10.392228 8.511318 7.903626 6.560357 6.366088 8.648283 7.857904 8.549574 6.453826 5.654315 4.220881 3.671325 2.420222 1.372680 2.413787 2.621196 0.000000 10.399015 10.835861 10.970192 9.026828 8.541692 7.232943 7.142317 9.349178 8.250972 8.847549 6.833455 6.203605 4.791567 4.462422 3.309172 2.049514 2.610413 2.398741 1.009974 0.000000 10.412958 10.982941 10.856179 9.040598 8.306287 6.938829 6.598830 8.962128 8.501856 9.259068 7.123692 6.188792 4.771129 3.959540 2.600759 2.045795 3.291675 3.593866 1.009799 1.693562 0.000000 8.661985 9.356165 8.955939 7.335291 6.368146 5.005723 4.445213 6.864734 7.104366 8.027914 5.874607 4.637558 3.422687 2.133015 1.085548 2.171100 3.405887 4.284642 2.653235 3.631921 2.416939 0.000000 6.362101 7.129581 6.579779 5.094251 3.997099 2.672864 2.015977 4.436670 5.134119 6.161799 4.157015 2.742679 2.166765 1.082543 2.112599 3.396590 3.869618 4.948878 4.530716 5.392076 4.647067 2.429448 0.000000 6.475478 6.848082 7.124375 5.123918 4.906292 3.795743 4.182501 5.876143 4.253218 4.864630 2.835380 2.473437 1.422802 2.424177 2.799472 2.437883 1.405949 2.173723 3.697988 4.004668 4.473257 3.885020 3.411161 0.000000 6.099829 6.280278 6.880260 4.855796 5.040996 4.230538 4.901248 6.103339 3.701072 4.028194 2.413922 2.815218 2.436344 3.713097 4.209142 3.726869 2.446325 2.702965 4.859891 4.962453 5.716714 5.294686 4.595470 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2.476778 1.085439 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3251260 0.2010968 0.1318506</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N" id="a1" x3="-2.880151" y3="3.994472" z3="-0.08864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a2" x3="-3.737711" y3="3.52602" z3="-0.347224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a3" x3="-2.808953" y3="4.925485" z3="-0.475328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="-1.729845" y3="3.231882" z3="-0.103325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="-0.457764" y3="3.873951" z3="-0.13176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.713017" y3="3.156379" z3="-0.090906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="1.649392" y3="3.699133" z3="-0.119921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a8" x3="-0.418427" y3="4.958102" z3="-0.187345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="-1.760241" y3="1.845283" z3="-0.033049">
                              <property dictRef="g:atomicType">
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2.476778 1.085439 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3251257 0.2010967 0.1318507</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C21H20N3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2447999999999</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/21C.3N.20H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.506101 1.418935 0.000000 7.920607 8.551990 8.302596 6.562289 5.736170 4.363310 4.010410 6.368653 6.195231 7.071707 4.906394 3.763679 2.442699 1.371220 0.000000 8.518759 9.028032 9.026175 7.139618 6.549456 5.218355 5.099787 7.323732 6.507626 7.233741 5.112910 4.282457 2.849033 2.424723 1.421142 0.000000 7.866897 8.253108 8.489311 6.506463 6.183360 4.971166 5.147756 7.094664 5.658808 6.243550 4.241172 3.764015 2.458325 2.787261 2.423528 1.396914 0.000000 8.585844 8.879898 9.270710 7.256719 7.078097 5.930412 6.183996 8.034012 6.273004 6.714724 4.881671 4.644216 3.444458 3.866725 3.392971 2.126328 1.079891 0.000000 9.890727 10.391406 10.392228 8.511317 7.903623 6.560355 6.366083 8.648282 7.857905 8.549574 6.453827 5.654315 4.220881 3.671325 2.420221 1.372680 2.413788 2.621201 0.000000 10.399012 10.835867 10.970191 9.026827 8.541690 7.232942 7.142313 9.349177 8.250972 8.847548 6.833455 6.203604 4.791567 4.462422 3.309173 2.049514 2.610413 2.398743 1.009974 0.000000 10.412950 10.982942 10.856173 9.040593 8.306281 6.938824 6.598822 8.962124 8.501852 9.259064 7.123689 6.188789 4.771127 3.959537 2.600758 2.045795 3.291674 3.593868 1.009799 1.693564 0.000000 8.661982 9.356169 8.955936 7.335291 6.368145 5.005722 4.445211 6.864735 7.104367 8.027915 5.874607 4.637559 3.422688 2.133016 1.085549 2.171100 3.405887 4.284643 2.653230 3.631918 2.416934 0.000000 6.362096 7.129581 6.579772 5.094249 3.997095 2.672861 2.015971 4.436668 5.134118 6.161799 4.157014 2.742680 2.166765 1.082543 2.112599 3.396591 3.869620 4.948881 4.530716 5.392077 4.647065 2.429451 0.000000 6.475476 6.848088 7.124376 5.123917 4.906290 3.795741 4.182497 5.876142 4.253219 4.864631 2.835381 2.473436 1.422801 2.424177 2.799470 2.437881 1.405949 2.173723 3.697988 4.004668 4.473254 3.885018 3.411160 0.000000 6.099828 6.280287 6.880264 4.855796 5.040996 4.230538 4.901246 6.103339 3.701073 4.028194 2.413922 2.815217 2.436343 3.713097 4.209141 3.726867 2.446324 2.702962 4.859892 4.962453 5.716712 5.294685 4.595470 1.409746 0.000000 7.344427 7.393555 8.180397 6.184506 6.498315 5.725357 6.379281 7.570611 4.921206 5.004217 3.782412 4.310141 3.796834 4.916156 5.096636 4.230792 2.834713 2.475595 5.053046 4.859861 6.002637 6.152578 5.893437 2.492726 1.494945 0.000000 8.097852 8.079829 8.873642 6.955372 7.257740 6.474946 7.081487 8.310624 5.715577 5.762018 4.627795 5.100185 4.521401 5.514356 5.555124 4.592717 3.314015 2.785225 5.218281 4.986784 6.222599 6.553355 6.500083 3.248358 2.518831 1.527681 0.000000 7.657668 7.540986 8.419291 6.609876 7.046281 6.421329 7.115488 8.089455 5.364942 5.299391 4.465730 5.117536 4.799363 5.896555 6.125692 5.334876 4.080367 3.738165 6.069229 5.940038 7.060138 7.135392 6.793330 3.722516 2.820068 2.171380 1.092334 0.000000 9.051886 8.981100 9.860873 7.946795 8.301563 7.527378 8.131296 9.363490 6.664514 6.616701 5.619479 6.136739 5.514636 6.454495 6.361810 5.254787 4.021590 3.255401 5.669212 5.254047 6.675302 7.322705 7.473508 4.173970 3.443949 2.143297 1.093446 1.770723 0.000000 8.406045 8.485675 9.102116 7.187062 7.291594 6.371585 6.835663 8.298747 6.065313 6.278576 4.867069 5.049540 4.256469 5.028683 4.902557 3.906954 2.810443 2.321539 4.430780 4.266477 5.429861 5.830351 6.025029 3.035770 2.790294 2.189415 1.091891 1.772401 1.771129 0.000000 7.215055 7.148225 8.120372 6.184956 6.711652 6.123950 6.894126 7.795870 4.841551 4.705810 3.932612 4.748670 4.504322 5.733282 6.038784 5.239619 3.848834 3.497784 6.077576 5.844204 7.008801 7.106197 6.649969 3.340045 2.090346 1.085707 2.161275 2.485356 2.497726 3.081904 0.000000 8.047098 8.174323 8.877036 6.847152 7.031537 6.142679 6.682793 8.078410 5.647033 5.810433 4.431307 4.743203 3.998499 4.919917 4.875262 3.848778 2.533121 1.956845 4.502747 4.172019 5.421591 5.875909 5.947362 2.625952 2.092146 1.089155 2.185517 3.086700 2.480718 2.583656 1.746146 0.000000 4.890690 4.988117 5.728169 3.741598 4.214168 3.733647 4.623827 5.300452 2.467093 2.686741 1.425073 2.457283 2.811670 4.228502 5.049554 4.849733 3.687590 4.045338 6.077707 6.260902 6.879929 6.111282 4.888696 2.412420 1.345310 2.455682 3.381499 3.281101 4.300028 3.821408 2.520736 3.222694 0.000000 5.111217 4.917352 6.042967 4.266191 5.120815 4.950973 5.931870 6.177883 2.878152 2.485502 2.522164 3.825850 4.307208 5.723506 6.502926 6.170614 4.897186 5.009516 7.309994 7.357952 8.168862 7.575113 6.370317 3.773916 2.453771 2.817085 3.602393 3.253984 4.295924 4.365619 2.306103 3.709122 1.495595 0.000000 5.498979 5.123725 6.364312 4.808933 5.757599 5.695909 6.680268 6.770282 3.504475 2.939893 3.375013 4.654810 5.153444 6.539169 7.294223 6.925102 5.647889 5.676350 8.007239 8.044677 8.913963 8.356183 7.171510 4.606577 3.322651 3.448674 3.660769 2.928688 4.285878 4.443925 2.978235 4.486761 2.511351 1.402104 0.000000 5.618723 5.301975 6.378027 4.856919 5.662979 5.528444 6.447290 6.648441 3.665115 3.310234 3.427106 4.524660 4.958156 6.265489 6.998216 6.670592 5.472522 5.551786 7.734230 7.838257 8.639637 8.026219 6.878147 4.473965 3.373154 3.610043 3.469589 2.568957 4.209348 4.058085 3.440911 4.696087 2.718301 2.159998 1.085391 0.000000 6.156507 5.586399 7.036159 5.722338 6.837193 6.935359 7.955885 7.801315 4.486223 3.669925 4.617447 5.964894 6.517574 7.914386 8.657953 8.229341 6.911269 6.827706 9.262067 9.219353 10.189828 9.726779 8.539297 5.929682 4.587633 4.455175 4.591184 3.821823 4.964655 5.492013 3.749715 5.431339 3.792150 2.422035 1.395698 2.155109 0.000000 6.728839 6.083688 7.535102 6.382530 7.501449 7.641325 8.645310 8.423572 5.234900 4.424095 5.420906 6.721425 7.267783 8.631806 9.355689 8.915919 7.617935 7.501796 9.907841 9.864186 10.853035 10.409008 9.243454 6.686774 5.394275 5.204260 5.056708 4.149279 5.361761 5.902932 4.582214 6.213108 4.659207 3.403312 2.149630 2.475302 1.085298 0.000000 6.436750 5.835634 7.381917 6.118876 7.309953 7.474289 8.519404 8.259907 4.897235 3.978145 5.123948 6.520146 7.104031 8.520759 9.268820 8.816316 7.471304 7.348320 9.844737 9.739128 10.753470 10.347860 9.145806 6.496476 5.108571 4.890580 5.327890 4.761713 5.574447 6.320239 3.970313 5.708957 4.292441 2.797287 2.420061 3.403422 1.395984 2.156921 0.000000 7.183955 6.490291 8.106137 7.009896 8.259968 8.500452 9.556000 9.172080 5.856705 4.878058 6.180192 7.586139 8.189399 9.606193 10.346353 9.864903 8.507511 8.331368 10.862275 10.716399 11.781846 11.426750 10.226200 7.567251 6.172275 5.858517 6.210164 5.618466 6.337751 7.228418 4.901046 6.640805 5.377847 3.882721 3.403118 4.299144 2.154860 2.485593 1.085436 0.000000 6.100064 5.644965 7.097845 5.696045 6.815439 6.921868 7.945280 7.776724 4.465556 3.647964 4.606424 5.957174 6.519624 7.915796 8.665388 8.244255 6.929038 6.855583 9.294958 9.189654 10.152672 9.733468 8.534428 5.941019 4.597251 4.477012 5.296238 4.974545 5.591919 6.273176 3.504875 5.131166 3.791468 2.422153 2.795559 3.880841 2.418080 3.403257 1.396692 2.155310 0.000000 6.638410 6.180842 7.639041 6.341963 7.467438 7.620536 8.628903 8.384425 5.204566 4.392956 5.404969 6.709958 7.271425 8.634476 9.368047 8.940215 7.646314 7.546325 9.962122 9.814177 10.790592 10.420278 9.236021 6.704647 5.408711 5.236821 6.161534 5.937225 6.365272 7.154578 4.222447 5.740386 4.658517 3.403650 3.880857 4.966114 3.403100 4.302481 2.157469 2.485863 1.085309 0.000000 5.433264 5.185294 6.430499 4.775799 5.730414 5.678845 6.667191 6.740424 3.476423 2.910353 3.359547 4.644863 5.156826 6.541691 7.304341 6.944641 5.671647 5.712310 8.047403 8.012770 8.873212 8.365202 7.166125 4.622735 3.337727 3.479540 4.518721 4.332463 5.004048 5.384774 2.665114 4.119677 2.511135 1.403052 2.426774 3.410811 2.795526 3.880800 2.420022 3.402844 1.394948 2.149066 0.000000 5.514388 5.418022 6.504983 4.806843 5.620362 5.500852 6.426102 6.601617 3.624451 3.272021 3.402479 4.507654 4.961910 6.267510 7.012142 6.699449 5.508017 5.607140 7.799608 7.770502 8.557058 8.038362 6.867266 4.497575 3.392796 3.651959 4.939995 4.961894 5.426582 5.725595 2.939019 4.043653 2.715656 2.159621 3.410007 4.307286 3.880951 4.966211 3.404433 4.300204 2.155811 2.476778 1.085439 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3251257 0.2010967 0.1318507</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">7 1 1 6 6 6 1 1 6 1 6 6 6 6 6 6 6 1 7 1 1 1 1 6 7 6 6 1 1 1 1 1 6 6 6 1 6 1 6 1 6 1 6 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007904476 -0.005232028 0.009045694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012701140 -0.006965822 -0.003326580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001485865 0.013589313 -0.005505900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001179842 0.015783379 -0.001062309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007797194 0.004754345 -0.000356103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006990345 -0.007765444 0.000531699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007300961 0.003388761 -0.000132374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000135978 0.007853688 -0.000606149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004871131 -0.014817779 0.001199303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006742733 -0.004852745 -0.000117046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013655021 -0.006139389 0.000467904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014351878 0.005465160 -0.000294179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002671936 0.016164254 -0.001014790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008904849 0.003636088 -0.000289828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004834734 -0.004205066 0.000124340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008820296 0.000704883 0.000452156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009317782 -0.001268434 -0.000409546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000997830 -0.007838987 0.000625193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005360421 0.004585673 -0.007440166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001372122 -0.015050259 0.004173187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012770669 0.006525448 0.003173754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007151412 0.003066550 0.000069724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000100886 0.008678208 -0.000451401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001558037 -0.013991800 0.000706390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013633900 -0.010545558 0.000900483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002626882 0.002290747 -0.005922605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000887476 0.001653891 0.002483089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004802407 0.001807733 -0.003919468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000244657 -0.005866273 0.001243708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005707859 0.001572885 -0.002314685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008279239 -0.001180908 0.003433988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005418084 -0.002285797 0.005000601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020904793 0.007085188 -0.000413963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012721473 0.005412788 -0.000508474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000207590 -0.000332094 -0.004186386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003504735 0.001337317 -0.006004044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000967469 -0.000570266 -0.002579715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003394647 -0.002012819 -0.006557156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003585826 -0.001618075 0.000907940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006751772 -0.003306073 0.000181732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000967130 -0.000549119 0.001434669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003614338 -0.001229356 0.007110807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000863002 0.000253767 0.004093325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003850846 0.002014022 0.006053181</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.020904793</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006234997</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">3</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-976.467884203</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT71490.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-10-18T19:15:25.000</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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">N H H C C C H H C H C C C C C C C H N H H H H C N C C H H H H H C C C H C H C H C H C H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.671846 0.287430 0.289394 0.293957 -0.103889 -0.127408 0.125615 0.124699 -0.176792 0.120775 0.034352 0.126484 0.039371 -0.144350 -0.112934 0.298738 -0.151892 0.126964 -0.667764 0.293021 0.294332 0.122606 0.123945 0.306999 -0.574037 -0.094599 -0.326422 0.133385 0.142669 0.135990 0.161880 0.162378 0.290514 -0.056676 -0.078569 0.123844 -0.094113 0.117399 -0.082610 0.114695 -0.092149 0.117487 -0.075741 0.122869</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-10.25587 -10.25073 -10.24753 -10.23158 -10.23095 -10.22618 -10.22606 -10.21500 -10.21298 -10.21223 -10.21130 -10.21111 -10.20813 -10.20587 -10.20563 -10.20538 -10.20501 -10.20387 -10.19451 -1.02826 -0.93872 -0.93461 -0.88344 -0.88128 -0.85704 -0.81497 -0.79478 -0.78133 -0.76756 -0.76193 -0.75987 -0.73072 -0.68961 -0.67178 -0.65601 -0.63747 -0.62208 -0.62140 -0.60320 -0.58058 -0.56742 -0.55159 -0.53121 -0.52278 -0.52045 -0.51470 -0.49671 -0.49486 -0.48364 -0.47190 -0.46504 -0.45937 -0.45502 -0.44626 -0.44390 -0.43778 -0.43476 -0.43074 -0.42076 -0.41623 -0.40253 -0.39821 -0.38693 -0.38262 -0.37663 -0.37366 -0.36885 -0.36690 -0.36015 -0.34695 -0.34543 -0.32419 -0.28793 -0.26938 -0.26820 -0.25962 -0.24548 -0.20344</array>
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               <property>
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            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.346E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.124E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">22.4428558,5.8313926,-28.2742483,-7.7116648,7.5362141,-6.1216282</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H20N3)]</scalar>
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               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000973 -0.000001756 0.000000262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001308 -0.000001204 -0.000000415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001826 -0.000000897 0.000000260</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002028 -0.000000148 0.000000959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000110 -0.000002191 0.000000160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000710 -0.000000962 -0.000000422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001446 0.000000624 -0.000000250</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                        <array dataType="xsd:double" id="a1.20" size="3">0.000000154 0.000002222 0.000001573</array>
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                     </property>
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                     <property dictRef="cc:force">
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               <bondArray/>
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               </property>
            <formula convention="iupac:inchi" inline="InChI=1/21C.3N.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;9;11;12;13;14;15;16;17;24;26;27;33;34;35;37;39;41;43;1;19;25;2;3;7;8;10;18;20;21;22;23;28;29;30;31;32;36;38;40;42;44/rA:44nN0H0H0C0C0C0H0H0C0H0C0C0C0C0C0C0C0H0N0H0H0H0H0C0N0C0C0H0H0H0H0H0C0C0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8802,3.9945,-.0886;-3.7377,3.526,-.3472;-2.809,4.9255,-.4753;-1.7298,3.2319,-.1033;-.4578,3.874,-.1318;.713,3.1564,-.0909;1.6494,3.6991,-.1199;-.4184,4.9581,-.1873;-1.7602,1.8453,-.033;-2.7132,1.3319,-.0151;-.5606,1.0907,.0162;.7092,1.7412,-.0141;1.8992,.943,.0307;3.2036,1.5011,.0099;4.3319,.723,.0551;4.23,-.6927,.1261;2.959,-1.2719,.1496;2.8986,-2.3492,.1942;5.3649,-1.4647,.1175;5.2854,-2.4245,.4217;6.233,-1.0214,.3813;5.3132,1.1867,.0356;3.3216,2.576,-.04;1.802,-.4746,.1037;.5216,-1.0637,.1374;.4316,-2.5538,.2157;.6189,-3.2323,-1.1402;-.1869,-2.9603,-1.8256;.5924,-4.3156,-.9942;1.5717,-2.9726,-1.6059;-.5435,-2.794,.6284;1.1715,-2.8809,.9449;-.6062,-.3316,.0926;-1.9318,-1.0236,.1219;-2.5527,-1.4052,-1.0758;-2.0623,-1.2161,-2.0255;-3.8073,-2.0161,-1.0458;-4.2822,-2.3101,-1.9763;-4.4489,-2.2427,.1731;-5.4246,-2.7179,.1932;-3.8376,-1.8516,1.3665;-4.3357,-2.0195,2.316;-2.5851,-1.2379,1.3449;-2.1121,-.9296,2.272;</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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-MILES</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">GMALLOCI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">remark line goes here</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RB3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N" id="a1" x3="-2.880151" y3="3.994472" z3="-0.08864">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H" id="a2" x3="-3.737711" y3="3.52602" z3="-0.347224">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H" id="a3" x3="-2.808953" y3="4.925485" z3="-0.475328">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C" id="a4" x3="-1.729845" y3="3.231882" z3="-0.103325">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a5" x3="-0.457764" y3="3.873951" z3="-0.13176">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a6" x3="0.713017" y3="3.156379" z3="-0.090906">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a7" x3="1.649392" y3="3.699133" z3="-0.119921">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a8" x3="-0.418427" y3="4.958102" z3="-0.187345">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a9" x3="-1.760241" y3="1.845283" z3="-0.033049">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C" id="a11" x3="-0.560587" y3="1.090673" z3="0.016229">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C" id="a12" x3="0.709181" y3="1.741217" z3="-0.014139">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C" id="a13" x3="1.899207" y3="0.9430" z3="0.030651">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C" id="a14" x3="3.203631" y3="1.501055" z3="0.009934">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  <atom elementType="C" id="a15" x3="4.331859" y3="0.723041" z3="0.055112">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  <atom elementType="C" id="a16" x3="4.229974" y3="-0.692664" z3="0.126127">
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                        <scalar dataType="xsd:integer">0</scalar>
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                        <scalar dataType="xsd:integer">0</scalar>
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                        <scalar dataType="xsd:integer">0</scalar>
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                  <atom elementType="N" id="a19" x3="5.364908" y3="-1.464741" z3="0.117469">
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                        <scalar dataType="xsd:integer">0</scalar>
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                        <scalar dataType="xsd:integer">0</scalar>
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H" id="a22" x3="5.313203" y3="1.186721" z3="0.035564">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H" id="a23" x3="3.321608" y3="2.57599" z3="-0.040017">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C" id="a24" x3="1.801969" y3="-0.474592" z3="0.103722">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="N" id="a25" x3="0.521635" y3="-1.063659" z3="0.137354">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C" id="a26" x3="0.431602" y3="-2.553832" z3="0.215707">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a27" x3="0.618904" y3="-3.23229" z3="-1.140177">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a28" x3="-0.186949" y3="-2.960341" z3="-1.825625">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a29" x3="0.592429" y3="-4.315628" z3="-0.994224">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a30" x3="1.571737" y3="-2.972608" z3="-1.605902">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a31" x3="-0.543481" y3="-2.793964" z3="0.628392">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a32" x3="1.171531" y3="-2.880948" z3="0.944924">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a33" x3="-0.606185" y3="-0.33162" z3="0.092627">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a34" x3="-1.93176" y3="-1.023571" z3="0.121929">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a35" x3="-2.552689" y3="-1.405247" z3="-1.075847">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a36" x3="-2.062348" y3="-1.216075" z3="-2.025506">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a37" x3="-3.807259" y3="-2.016088" z3="-1.045832">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a38" x3="-4.282195" y3="-2.310142" z3="-1.976337">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a39" x3="-4.448886" y3="-2.242701" z3="0.173075">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a40" x3="-5.424574" y3="-2.717882" z3="0.193199">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a41" x3="-3.837625" y3="-1.851614" z3="1.366456">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a42" x3="-4.335747" y3="-2.019474" z3="2.31598">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a43" x3="-2.585098" y3="-1.237943" z3="1.344937">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a44" x3="-2.112102" y3="-0.929569" z3="2.271953">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C21H20N3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2447999999999</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/21C.3N.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4;5;6;9;11;12;13;14;15;16;17;24;26;27;33;34;35;37;39;41;43;1;19;25;2;3;7;8;10;18;20;21;22;23;28;29;30;31;32;36;38;40;42;44/rA:44nN0H0H0C0C0C0H0H0C0H0C0C0C0C0C0C0C0H0N0H0H0H0H0C0N0C0C0H0H0H0H0H0C0C0C0H0C0H0C0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8802,3.9945,-.0886;-3.7377,3.526,-.3472;-2.809,4.9255,-.4753;-1.7298,3.2319,-.1033;-.4578,3.874,-.1318;.713,3.1564,-.0909;1.6494,3.6991,-.1199;-.4184,4.9581,-.1873;-1.7602,1.8453,-.033;-2.7132,1.3319,-.0151;-.5606,1.0907,.0162;.7092,1.7412,-.0141;1.8992,.943,.0307;3.2036,1.5011,.0099;4.3319,.723,.0551;4.23,-.6927,.1261;2.959,-1.2719,.1496;2.8986,-2.3492,.1942;5.3649,-1.4647,.1175;5.2854,-2.4245,.4217;6.233,-1.0214,.3813;5.3132,1.1867,.0356;3.3216,2.576,-.04;1.802,-.4746,.1037;.5216,-1.0637,.1374;.4316,-2.5538,.2157;.6189,-3.2323,-1.1402;-.1869,-2.9603,-1.8256;.5924,-4.3156,-.9942;1.5717,-2.9726,-1.6059;-.5435,-2.794,.6284;1.1715,-2.8809,.9449;-.6062,-.3316,.0926;-1.9318,-1.0236,.1219;-2.5527,-1.4052,-1.0758;-2.0623,-1.2161,-2.0255;-3.8073,-2.0161,-1.0458;-4.2822,-2.3101,-1.9763;-4.4489,-2.2427,.1731;-5.4246,-2.7179,.1932;-3.8376,-1.8516,1.3665;-4.3357,-2.0195,2.316;-2.5851,-1.2379,1.3449;-2.1121,-.9296,2.272;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">remark line goes here</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 1 4 4 5 5 6 6 9 9 11 11 12 13 13 14 14 15 15 16 16 17 17 19 19 24 25 25 26 26 26 27 27 27 33 34 34 35 35 37 37 39 39 41 41 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">2 3 4 5 9 6 8 7 12 10 11 12 33 13 14 24 15 23 16 22 17 19 18 24 20 21 25 26 33 27 31 32 28 29 30 34 35 43 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.0108 1.0106 1.3802 1.4252 1.3887 1.3738 1.0863 1.0827 1.4172 1.0826 1.4181 1.427 1.4251 1.4336 1.4189 1.4228 1.3712 1.0825 1.4211 1.0855 1.3969 1.3727 1.0799 1.4059 1.01 1.0098 1.4097 1.4949 1.3453 1.5277 1.0857 1.0892 1.0923 1.0934 1.0919 1.4956 1.4021 1.4031 1.0854 1.3957 1.0853 1.396 1.0854 1.3967 1.0853 1.3949 1.0854</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">2 2 3 1 1 5 4 4 6 5 5 7 4 4 10 9 9 12 6 6 11 12 12 14 13 13 15 14 14 16 15 15 17 16 16 18 16 16 20 13 13 17 24 24 26 25 25 25 27 27 31 26 26 26 28 28 29 11 11 25 33 33 35 34 34 36 35 35 38 37 37 40 39 39 42 34 34 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 4 4 4 5 5 5 6 6 6 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 33 33 33 34 34 34 35 35 35 37 37 37 39 39 39 41 41 41 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">3 4 4 5 9 9 6 8 8 7 12 12 10 11 11 12 33 33 11 13 13 14 24 24 15 23 23 16 22 22 17 19 19 18 24 24 20 21 21 17 25 25 26 33 33 27 31 32 31 32 32 28 29 30 29 30 30 25 34 34 35 43 43 36 37 37 38 39 39 40 41 41 42 43 43 41 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">112.8811 116.6344 116.5004 119.6816 122.2015 118.0581 121.6513 118.879 119.4696 118.3212 121.3902 120.2886 119.5766 120.9678 119.4556 120.6241 120.3899 118.9857 117.3071 123.7384 118.9543 122.9328 119.9744 117.0925 122.1922 119.4318 118.3757 120.5224 120.0571 119.4204 118.6306 120.0475 121.2717 117.7277 120.8664 121.4032 117.871 117.529 113.9625 120.6957 118.6604 120.6428 118.1945 122.2228 119.5813 112.8793 107.1264 107.071 110.4414 112.1824 106.8113 110.8501 108.5762 112.3296 108.2134 108.4768 108.2819 121.2007 119.4173 119.3819 120.1137 120.0322 119.791 119.9954 119.9234 120.078 119.571 120.1968 120.2318 120.0268 119.9632 120.0092 120.2225 120.1965 119.5805 119.919 119.8763 120.2041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="115">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">2 2 3 3 1 1 9 9 1 1 5 5 4 4 8 8 5 5 7 7 4 4 10 10 9 9 33 33 9 9 12 12 6 6 11 11 12 12 24 24 12 12 14 14 13 13 23 23 14 14 22 22 15 15 19 19 15 15 17 17 16 16 18 18 13 13 17 17 24 24 24 33 33 33 24 24 26 26 25 25 25 31 31 31 32 32 32 11 11 25 25 33 33 43 43 33 33 35 35 34 34 36 36 35 35 38 38 37 37 40 40 39 39 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 24 24 24 24 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 33 33 33 33 34 34 34 34 34 34 34 34 35 35 35 35 37 37 37 37 39 39 39 39 41 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 12 12 12 12 11 11 11 11 12 12 12 12 33 33 33 33 13 13 13 13 14 14 14 14 24 24 24 24 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 26 26 33 33 33 33 27 27 27 27 27 27 27 27 27 34 34 34 34 35 35 35 35 43 43 43 43 37 37 37 37 39 39 39 39 41 41 41 41 43 43 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">5 9 5 9 6 8 6 8 10 11 10 11 7 12 7 12 11 13 11 13 12 33 12 33 6 13 6 13 25 34 25 34 14 24 14 24 15 23 15 23 17 25 17 25 16 22 16 22 17 19 17 19 18 24 18 24 20 21 20 21 13 25 13 25 26 33 26 33 27 31 32 27 31 32 11 34 11 34 28 29 30 28 29 30 28 29 30 35 43 35 43 36 37 36 37 41 44 41 44 38 39 38 39 40 41 40 41 42 43 42 43 34 44 34 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">162.0813 -20.7638 24.6814 -158.1637 177.242 -2.7694 -0.03 179.9586 3.1033 -176.8667 -179.6976 0.3323 179.7303 -0.203 -0.2582 179.8084 0.128 179.9774 -179.804 0.0454 -0.4093 179.7931 179.6206 -0.177 0.1724 -179.6844 179.9728 0.1159 179.8598 -0.0635 0.059 -179.8643 0.3808 -179.8277 -179.7721 0.0193 179.9172 0.1112 0.1201 -179.6859 -179.9431 -0.3191 -0.1397 179.4843 -0.0338 179.8924 179.7742 -0.2997 -0.0362 177.4193 -179.9628 -2.5073 179.4304 0.0148 2.0074 -177.4082 163.3895 20.8551 -19.2236 -161.7581 0.0756 -179.5409 -179.3183 1.0652 -179.9317 0.5077 -0.3076 -179.8681 -80.7416 157.476 43.1948 98.831 -22.9515 -137.2327 -0.3796 179.5437 -179.9343 -0.0109 -64.1798 177.0799 57.3575 55.7138 -63.0266 177.251 174.7458 56.0054 -63.717 89.5157 -87.5908 -90.409 92.4845 1.1975 -178.1572 178.3109 -1.0438 178.2949 -1.9753 1.179 -179.0911 -179.9359 0.2997 0.71 -179.0545 179.9943 0.3125 0.2313 -179.4504 179.5722 -0.1764 -0.1096 -179.8581 -0.5706 179.7004 179.6792 -0.0498</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="115">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="126">0.00184 0.00323 0.00569 0.00677 0.00723 0.00842 0.00858 0.01138 0.01191 0.01401 0.01452 0.01549 0.01576 0.01622 0.01664 0.01724 0.01736 0.01804 0.01861 0.01915 0.02018 0.02154 0.02185 0.02214 0.02299 0.02325 0.02384 0.02492 0.02540 0.02571 0.02708 0.02716 0.02809 0.02810 0.02818 0.02831 0.02954 0.04386 0.04439 0.04669 0.05290 0.08084 0.10894 0.11468 0.11472 0.11881 0.11946 0.11998 0.12257 0.12359 0.12378 0.12394 0.12631 0.12739 0.12833 0.12927 0.13111 0.13824 0.14490 0.15047 0.15057 0.16375 0.17579 0.18125 0.18516 0.18872 0.19169 0.19174 0.19296 0.19344 0.19460 0.20150 0.20680 0.21117 0.21519 0.22255 0.22665 0.23663 0.25659 0.27189 0.28484 0.29828 0.30583 0.30887 0.32087 0.34276 0.34360 0.34486 0.35001 0.35121 0.35271 0.35736 0.35990 0.36099 0.36127 0.36250 0.36267 0.36296 0.36359 0.36439 0.36735 0.36769 0.37064 0.37939 0.38637 0.40968 0.41035 0.41424 0.41664 0.43844 0.44156 0.46752 0.46980 0.47049 0.47318 0.47376 0.47671 0.47871 0.48504 0.49783 0.50320 0.50938 0.51691 0.52038 0.54663 0.65097</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 74.24 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00002615 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="240">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="240">1.91014 1.90982 2.60821 2.69327 2.62428 2.59609 2.05278 2.04599 2.67821 2.04588 2.67984 2.69671 2.69300 2.70918 2.68140 2.68870 2.59123 2.04571 2.68557 2.05139 2.63978 2.59399 2.04070 2.65686 1.90857 1.90824 2.66403 2.82504 2.54227 2.88690 2.05169 2.05820 2.06421 2.06631 2.06337 2.82626 2.64959 2.65138 2.05109 2.63749 2.05092 2.63803 2.05118 2.63937 2.05094 2.63607 2.05118 1.97015 2.03565 2.03332 2.08884 2.13282 2.06050 2.12322 2.07483 2.08514 2.06509 2.11866 2.09943 2.08700 2.11129 2.08489 2.10529 2.10120 2.07669 2.04740 2.15964 2.07614 2.14558 2.09395 2.04365 2.13266 2.08448 2.06605 2.10351 2.09539 2.08428 2.07050 2.09522 2.11659 2.05474 2.10952 2.11889 2.05724 2.05127 1.98902 2.10654 2.07101 2.10561 2.06288 2.13319 2.08709 1.97012 1.86971 1.86874 1.92757 1.95795 1.86421 1.93470 1.89501 1.96052 1.88868 1.89328 1.88988 2.11535 2.08422 2.08361 2.09638 2.09496 2.09075 2.09431 2.09306 2.09576 2.08691 2.09783 2.09844 2.09486 2.09375 2.09456 2.09828 2.09783 2.08707 2.09298 2.09224 2.09796 2.82885 -0.36240 0.43077 -2.76048 3.09346 -0.04834 -0.00052 3.14087 0.05416 -3.08691 -3.13631 0.00580 3.13689 -0.00354 -0.00451 3.13825 0.00223 3.14120 -3.13817 0.00079 -0.00714 3.13798 3.13497 -0.00309 0.00301 -3.13609 3.14112 0.00202 3.13915 -0.00111 0.00103 -3.13922 0.00665 -3.13859 -3.13762 0.00034 3.14015 0.00194 0.00210 -3.13611 -3.14060 -0.00557 -0.00244 3.13259 -0.00059 3.13971 3.13765 -0.00523 -0.00063 3.09655 -3.14094 -0.04376 3.13165 0.00026 0.03504 -3.09636 2.85169 0.36399 -0.33551 -2.82321 0.00132 -3.13358 -3.12969 0.01859 -3.14040 0.00886 -0.00537 -3.13929 -1.40921 2.74847 0.75389 1.72493 -0.40058 -2.39516 -0.00663 3.13363 -3.14045 -0.00019 -1.12015 3.09063 1.00108 0.97239 -1.10002 3.09361 3.04989 0.97748 -1.11207 1.56234 -1.52875 -1.57794 1.61416 0.02090 -3.10943 3.11211 -0.01822 3.11183 -0.03448 0.02058 -3.12573 -3.14047 0.00523 0.01239 -3.12509 3.14149 0.00545 0.00404 -3.13200 3.13413 -0.00308 -0.00191 -3.13912 -0.00996 3.13636 3.13599 -0.00087</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">0.000002 0.000000 0.000095 0.000026</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.577769e-11</scalar>
                     </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">6-31G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
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0.000000 8.406045 8.485675 9.102116 7.187062 7.291594 6.371585 6.835663 8.298747 6.065313 6.278576 4.867069 5.049540 4.256469 5.028683 4.902557 3.906954 2.810443 2.321539 4.430780 4.266477 5.429861 5.830351 6.025029 3.035770 2.790294 2.189415 1.091891 1.772401 1.771129 0.000000 7.215055 7.148225 8.120372 6.184956 6.711652 6.123950 6.894126 7.795870 4.841551 4.705810 3.932612 4.748670 4.504322 5.733282 6.038784 5.239619 3.848834 3.497784 6.077576 5.844204 7.008801 7.106197 6.649969 3.340045 2.090346 1.085707 2.161275 2.485356 2.497726 3.081904 0.000000 8.047098 8.174323 8.877036 6.847152 7.031537 6.142679 6.682793 8.078410 5.647033 5.810433 4.431307 4.743203 3.998499 4.919917 4.875262 3.848778 2.533121 1.956845 4.502747 4.172019 5.421591 5.875909 5.947362 2.625952 2.092146 1.089155 2.185517 3.086700 2.480718 2.583656 1.746146 0.000000 4.890690 4.988117 5.728169 3.741598 4.214168 3.733647 4.623827 5.300452 2.467093 2.686741 1.425073 2.457283 2.811670 4.228502 5.049554 4.849733 3.687590 4.045338 6.077707 6.260902 6.879929 6.111282 4.888696 2.412420 1.345310 2.455682 3.381499 3.281101 4.300028 3.821408 2.520736 3.222694 0.000000 5.111217 4.917352 6.042967 4.266191 5.120815 4.950973 5.931870 6.177883 2.878152 2.485502 2.522164 3.825850 4.307208 5.723506 6.502926 6.170614 4.897186 5.009516 7.309994 7.357952 8.168862 7.575113 6.370317 3.773916 2.453771 2.817085 3.602393 3.253984 4.295924 4.365619 2.306103 3.709122 1.495595 0.000000 5.498979 5.123725 6.364312 4.808933 5.757599 5.695909 6.680268 6.770282 3.504475 2.939893 3.375013 4.654810 5.153444 6.539169 7.294223 6.925102 5.647889 5.676350 8.007239 8.044677 8.913963 8.356183 7.171510 4.606577 3.322651 3.448674 3.660769 2.928688 4.285878 4.443925 2.978235 4.486761 2.511351 1.402104 0.000000 5.618723 5.301975 6.378027 4.856919 5.662979 5.528444 6.447290 6.648441 3.665115 3.310234 3.427106 4.524660 4.958156 6.265489 6.998216 6.670592 5.472522 5.551786 7.734230 7.838257 8.639637 8.026219 6.878147 4.473965 3.373154 3.610043 3.469589 2.568957 4.209348 4.058085 3.440911 4.696087 2.718301 2.159998 1.085391 0.000000 6.156507 5.586399 7.036159 5.722338 6.837193 6.935359 7.955885 7.801315 4.486223 3.669925 4.617447 5.964894 6.517574 7.914386 8.657953 8.229341 6.911269 6.827706 9.262067 9.219353 10.189828 9.726779 8.539297 5.929682 4.587633 4.455175 4.591184 3.821823 4.964655 5.492013 3.749715 5.431339 3.792150 2.422035 1.395698 2.155109 0.000000 6.728839 6.083688 7.535102 6.382530 7.501449 7.641325 8.645310 8.423572 5.234900 4.424095 5.420906 6.721425 7.267783 8.631806 9.355689 8.915919 7.617935 7.501796 9.907841 9.864186 10.853035 10.409008 9.243454 6.686774 5.394275 5.204260 5.056708 4.149279 5.361761 5.902932 4.582214 6.213108 4.659207 3.403312 2.149630 2.475302 1.085298 0.000000 6.436750 5.835634 7.381917 6.118876 7.309953 7.474289 8.519404 8.259907 4.897235 3.978145 5.123948 6.520146 7.104031 8.520759 9.268820 8.816316 7.471304 7.348320 9.844737 9.739128 10.753470 10.347860 9.145806 6.496476 5.108571 4.890580 5.327890 4.761713 5.574447 6.320239 3.970313 5.708957 4.292441 2.797287 2.420061 3.403422 1.395984 2.156921 0.000000 7.183955 6.490291 8.106137 7.009896 8.259968 8.500452 9.556000 9.172080 5.856705 4.878058 6.180192 7.586139 8.189399 9.606193 10.346353 9.864903 8.507511 8.331368 10.862275 10.716399 11.781846 11.426750 10.226200 7.567251 6.172275 5.858517 6.210164 5.618466 6.337751 7.228418 4.901046 6.640805 5.377847 3.882721 3.403118 4.299144 2.154860 2.485593 1.085436 0.000000 6.100064 5.644965 7.097845 5.696045 6.815439 6.921868 7.945280 7.776724 4.465556 3.647964 4.606424 5.957174 6.519624 7.915796 8.665388 8.244255 6.929038 6.855583 9.294958 9.189654 10.152672 9.733468 8.534428 5.941019 4.597251 4.477012 5.296238 4.974545 5.591919 6.273176 3.504875 5.131166 3.791468 2.422153 2.795559 3.880841 2.418080 3.403257 1.396692 2.155310 0.000000 6.638410 6.180842 7.639041 6.341963 7.467438 7.620536 8.628903 8.384425 5.204566 4.392956 5.404969 6.709958 7.271425 8.634476 9.368047 8.940215 7.646314 7.546325 9.962122 9.814177 10.790592 10.420278 9.236021 6.704647 5.408711 5.236821 6.161534 5.937225 6.365272 7.154578 4.222447 5.740386 4.658517 3.403650 3.880857 4.966114 3.403100 4.302481 2.157469 2.485863 1.085309 0.000000 5.433264 5.185294 6.430499 4.775799 5.730414 5.678845 6.667191 6.740424 3.476423 2.910353 3.359547 4.644863 5.156826 6.541691 7.304341 6.944641 5.671647 5.712310 8.047403 8.012770 8.873212 8.365202 7.166125 4.622735 3.337727 3.479540 4.518721 4.332463 5.004048 5.384774 2.665114 4.119677 2.511135 1.403052 2.426774 3.410811 2.795526 3.880800 2.420022 3.402844 1.394948 2.149066 0.000000 5.514388 5.418022 6.504983 4.806843 5.620362 5.500852 6.426102 6.601617 3.624451 3.272021 3.402479 4.507654 4.961910 6.267510 7.012142 6.699449 5.508017 5.607140 7.799608 7.770502 8.557058 8.038362 6.867266 4.497575 3.392796 3.651959 4.939995 4.961894 5.426582 5.725595 2.939019 4.043653 2.715656 2.159621 3.410007 4.307286 3.880951 4.966211 3.404433 4.300204 2.155811 2.476778 1.085439 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3251257 0.2010967 0.1318507</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-976.467884203</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   135 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  0 Test12= 3.13D-14 1.00D-09 XBig12= 7.11D+02 1.43D+01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form     2 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">133 vectors produced by pass  1 Test12= 3.13D-14 1.00D-09 XBig12= 5.90D+01 9.02D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  2 Test12= 3.13D-14 1.00D-09 XBig12= 6.75D-01 8.46D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  3 Test12= 3.13D-14 1.00D-09 XBig12= 2.25D-03 3.98D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  4 Test12= 3.13D-14 1.00D-09 XBig12= 3.48D-06 1.41D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">110 vectors produced by pass  5 Test12= 3.13D-14 1.00D-09 XBig12= 3.54D-09 4.10D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">9 vectors produced by pass  6 Test12= 3.13D-14 1.00D-09 XBig12= 3.06D-12 1.15D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 3.13D-14 1.00D-09 XBig12= 2.48D-15 4.74D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   786 with   135 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu:  requested number of processors reduced to:  61 ShMem   1 Linda.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      373.12 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT124521.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-10-18T19:54:53.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-10.25587 -10.25073 -10.24753 -10.23158 -10.23095 -10.22618 -10.22606 -10.21500 -10.21298 -10.21223 -10.21130 -10.21111 -10.20813 -10.20587 -10.20563 -10.20538 -10.20501 -10.20387 -10.19451 -1.02826 -0.93872 -0.93461 -0.88344 -0.88128 -0.85704 -0.81497 -0.79478 -0.78133 -0.76756 -0.76193 -0.75987 -0.73072 -0.68961 -0.67178 -0.65601 -0.63747 -0.62208 -0.62140 -0.60320 -0.58058 -0.56742 -0.55159 -0.53121 -0.52278 -0.52045 -0.51470 -0.49671 -0.49486 -0.48364 -0.47190 -0.46504 -0.45937 -0.45502 -0.44626 -0.44390 -0.43778 -0.43476 -0.43074 -0.42076 -0.41623 -0.40253 -0.39821 -0.38693 -0.38262 -0.37663 -0.37366 -0.36885 -0.36690 -0.36015 -0.34695 -0.34543 -0.32419 -0.28793 -0.26938 -0.26820 -0.25962 -0.24548 -0.20344</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="377">-0.09697 -0.04028 -0.02719 -0.02393 -0.01928 0.01528 0.04254 0.07865 0.08316 0.08903 0.09160 0.09681 0.11328 0.11936 0.12210 0.12651 0.12905 0.13373 0.13540 0.14520 0.15088 0.15255 0.15712 0.17009 0.17497 0.17954 0.18029 0.18718 0.19467 0.20459 0.21019 0.21148 0.22381 0.23252 0.24201 0.24939 0.26484 0.27155 0.28538 0.29300 0.30079 0.30821 0.32482 0.32804 0.32953 0.34651 0.35686 0.36700 0.37245 0.40437 0.42010 0.43912 0.45365 0.47013 0.48107 0.48844 0.49287 0.49870 0.50582 0.51034 0.51639 0.52076 0.52175 0.52869 0.53718 0.53913 0.54175 0.54526 0.55185 0.55603 0.56650 0.56950 0.57342 0.57536 0.57654 0.58535 0.58891 0.59184 0.59581 0.60019 0.60276 0.60621 0.61279 0.61598 0.61790 0.62980 0.63505 0.65131 0.65617 0.65920 0.67812 0.68489 0.68935 0.70089 0.71792 0.72022 0.73858 0.74668 0.75773 0.76965 0.77669 0.77922 0.78884 0.79362 0.80163 0.80732 0.81010 0.81409 0.82286 0.82996 0.83333 0.83985 0.84227 0.84394 0.85632 0.86110 0.86731 0.86985 0.87267 0.88362 0.88937 0.89654 0.89987 0.90421 0.91773 0.92684 0.93714 0.94379 0.95489 0.96721 0.96971 0.98145 0.98638 1.00314 1.01019 1.01774 1.02149 1.03481 1.04392 1.06324 1.07559 1.09781 1.11059 1.11368 1.12277 1.13806 1.14086 1.15361 1.16210 1.17591 1.18744 1.19853 1.20200 1.22108 1.23508 1.24089 1.24555 1.24825 1.27237 1.28719 1.29653 1.29765 1.31068 1.31495 1.35085 1.35838 1.37776 1.37952 1.38194 1.38308 1.38775 1.39227 1.40217 1.40612 1.42404 1.43053 1.43837 1.45041 1.48651 1.51125 1.53236 1.53793 1.55326 1.58552 1.59830 1.61211 1.63212 1.65330 1.66819 1.68583 1.71584 1.72440 1.73234 1.74017 1.75802 1.76291 1.77343 1.78479 1.79214 1.80198 1.81930 1.82544 1.83484 1.83666 1.84971 1.85447 1.85859 1.86767 1.87057 1.87431 1.87916 1.89235 1.90480 1.91094 1.91587 1.92281 1.93344 1.94051 1.94429 1.94752 1.95578 1.96538 1.96711 1.97536 1.99089 2.00249 2.01808 2.02985 2.03747 2.05617 2.06631 2.06905 2.07807 2.08315 2.09594 2.11164 2.13238 2.14712 2.15257 2.15781 2.17469 2.18303 2.19308 2.19773 2.20269 2.22567 2.23421 2.25031 2.26067 2.26415 2.27963 2.28973 2.29178 2.30393 2.31671 2.32295 2.33398 2.33866 2.34383 2.34859 2.35684 2.35801 2.37271 2.37513 2.39163 2.39631 2.40848 2.41747 2.42064 2.42578 2.43322 2.43418 2.43983 2.45495 2.46315 2.48321 2.49439 2.49609 2.50740 2.51552 2.51995 2.52635 2.53115 2.53979 2.55529 2.55690 2.56208 2.57322 2.58270 2.58656 2.60737 2.61331 2.62561 2.63300 2.63949 2.64458 2.65443 2.67239 2.68218 2.70336 2.72055 2.72204 2.73070 2.74044 2.76584 2.77289 2.78742 2.80377 2.81103 2.81283 2.82680 2.84019 2.85618 2.87068 2.88826 2.91152 2.92244 2.94250 2.98040 2.98289 2.98932 3.00476 3.05052 3.05289 3.08923 3.11303 3.14972 3.16145 3.19324 3.20904 3.21882 3.23246 3.23680 3.24317 3.27943 3.28809 3.31785 3.32964 3.33774 3.34102 3.39849 3.40935 3.43266 3.45907 3.46033 3.48864 3.49332 3.54609 3.55439 3.59355 3.71880 3.80919 3.88147 4.04791 4.06075 4.07370 4.11102 4.11923 4.12947 4.13307 4.15211 4.15568 4.18695 4.24842 4.30779 4.32392 4.36645 4.42031 4.44010 4.46974 4.49386 4.50472 4.55895 4.69787 4.75202 4.83834 4.94190</array>
                     <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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">N H H C C C H H C H C C C C C C C H N H H H H C N C C H H H H H C C C H C H C H C H C H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.673780 0.291254 0.291979 0.294654 -0.107693 -0.131890 0.128119 0.128258 -0.183450 0.124255 0.045049 0.120696 0.037579 -0.147241 -0.116288 0.293601 -0.155315 0.129596 -0.669610 0.295589 0.296594 0.124479 0.126887 0.313723 -0.576022 -0.094902 -0.324365 0.132403 0.141683 0.135046 0.161331 0.161164 0.289378 -0.057014 -0.081143 0.126366 -0.096569 0.120110 -0.084768 0.117952 -0.094376 0.120195 -0.078784 0.125271</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="24">1 4 5 6 9 11 12 13 14 15 16 17 19 24 25 26 27 33 34 35 37 39 41 43</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">N C C C C C C C C C C C N C N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.090546 0.294654 0.020565 -0.003771 -0.059195 0.045049 0.120696 0.037579 -0.020354 0.008191 0.293601 -0.025719 -0.077428 0.313723 -0.576022 0.227593 0.084767 0.289378 -0.057014 0.045223 0.023541 0.033184 0.025819 0.046487</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">543.134 -41.525 398.316 2.391 -5.863 177.901</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">616.211 -46.311 467.978 0.023 -7.870 227.387</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-3.5227 -0.0006 -0.0002 0.0005 3.2018 6.0138 29.7370 42.7729 53.6550</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">29.6212 42.7313 53.6263 63.1857 85.1984 98.7548 124.1937 158.9447 171.5071 196.3953 210.3191 246.4552 251.7940 267.2370 284.7172 325.8635 339.7841 358.9930 373.7041 377.1029 397.3461 409.0584 420.3625 426.9450 446.1161 465.0928 482.5927 492.3366 516.8256 521.3022 539.9751 567.4296 587.9651 622.7266 626.5663 642.2041 664.5757 706.0826 708.9189 713.1725 717.3751 722.8877 748.1236 775.4303 787.8062 821.4964 831.4739 836.3198 843.2382 850.3513 858.3435 865.0529 944.6417 952.1696 962.3697 978.4223 980.1292 986.7074 1002.0153 1013.4210 1014.6361 1016.7842 1047.2278 1062.3345 1105.5240 1107.2908 1109.7505 1116.7713 1150.8413 1158.6644 1186.7493 1187.2478 1205.8245 1207.6929 1239.6349 1265.7454 1298.2346 1314.1828 1325.9517 1337.7904 1346.7025 1360.4664 1370.2238 1382.3084 1398.0982 1405.8091 1423.4746 1442.3391 1461.0501 1480.5286 1488.7412 1493.7858 1502.1486 1506.0446 1527.7092 1534.9726 1542.1846 1583.3339 1601.9773 1613.8521 1628.5328 1652.4700 1659.5085 1660.4264 1673.3287 1676.5042 3068.8384 3131.5577 3147.5380 3150.6934 3193.0537 3195.3606 3196.8580 3198.0914 3198.7322 3204.1058 3211.4672 3218.8218 3227.6129 3230.3912 3240.5283 3257.4907 3579.8206 3589.1078 3688.2957 3701.6526</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">3.9243 4.0193 4.1741 4.9475 3.9822 3.4863 3.0523 4.3557 4.6775 1.1652 3.2570 3.7778 5.0759 4.4923 4.0539 5.4653 3.1445 1.4958 1.7783 1.1061 4.2703 2.9243 1.8114 1.8980 3.3346 3.6193 3.2437 1.5846 3.6099 3.5213 3.8297 4.9440 3.2219 4.0292 5.9120 4.3847 5.5565 5.5289 5.0536 4.3591 2.0272 4.5854 2.6559 3.7751 1.8482 1.5145 1.4906 1.6125 1.8542 4.2061 1.5631 1.2495 1.3900 2.9499 1.3154 3.1077 1.3293 1.3584 3.5866 6.2184 1.6296 2.2924 3.0278 2.3518 1.7921 1.6251 1.7393 1.4532 1.7178 2.3555 1.0964 1.3887 1.2245 1.3770 2.2878 1.4734 1.8811 1.4624 3.6105 4.1123 2.0910 1.6466 2.2165 2.8613 1.7155 2.5536 1.2760 3.9637 5.0508 2.1816 3.1203 1.0878 3.1217 1.1136 1.3685 1.9450 2.2501 3.4417 7.3369 7.2357 5.3885 5.5305 1.4936 1.3058 2.6863 3.8339 1.0355 1.0740 1.0964 1.1018 1.0860 1.0899 1.1006 1.0883 1.0907 1.0919 1.0954 1.0988 1.0938 1.0904 1.0906 1.0897 1.0479 1.0475 1.1004 1.1017</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0020 0.0043 0.0071 0.0116 0.0170 0.0200 0.0277 0.0648 0.0811 0.0265 0.0849 0.1352 0.1896 0.1890 0.1936 0.3419 0.2139 0.1136 0.1463 0.0927 0.3972 0.2883 0.1886 0.2038 0.3910 0.4613 0.4451 0.2263 0.5681 0.5638 0.6579 0.9379 0.6562 0.9206 1.3675 1.0655 1.4459 1.6241 1.4964 1.3063 0.6147 1.4118 0.8758 1.3374 0.6758 0.6022 0.6072 0.6645 0.7768 1.7920 0.6785 0.5509 0.7308 1.5757 0.7178 1.7528 0.7524 0.7792 2.1217 3.7628 0.9884 1.3964 1.9564 1.5638 1.2905 1.1740 1.2620 1.0678 1.3404 1.8631 0.9098 1.1533 1.0490 1.1833 2.0714 1.3908 1.8679 1.4880 3.7400 4.3362 2.2343 1.7956 2.4519 3.2212 1.9757 2.9734 1.5234 4.8583 6.3525 2.8175 4.0746 1.4301 4.1501 1.4882 1.8818 2.7001 3.1529 5.0836 11.0937 11.1034 8.4200 8.8978 2.4235 2.1211 4.4317 6.3490 5.7455 6.2056 6.4000 6.4440 6.5238 6.5568 6.6270 6.5581 6.5753 6.6048 6.6561 6.7077 6.7135 6.7041 6.7475 6.8127 7.9124 7.9504 8.8195 8.8942</array>
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                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.32513 0.20110 0.13185</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">962999.3</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="126">42.62 61.48 77.16 90.91 122.58 142.09 178.69 228.69 246.76 282.57 302.60 354.59 362.28 384.49 409.64 468.84 488.87 516.51 537.68 542.57 571.69 588.54 604.81 614.28 641.86 669.16 694.34 708.36 743.60 750.04 776.90 816.40 845.95 895.96 901.49 923.99 956.18 1015.90 1019.98 1026.10 1032.14 1040.07 1076.38 1115.67 1133.48 1181.95 1196.31 1203.28 1213.23 1223.47 1234.96 1244.62 1359.13 1369.96 1384.64 1407.73 1410.19 1419.65 1441.68 1458.09 1459.83 1462.93 1506.73 1528.46 1590.60 1593.14 1596.68 1606.78 1655.80 1667.06 1707.47 1708.18 1734.91 1737.60 1783.56 1821.13 1867.87 1890.82 1907.75 1924.78 1937.60 1957.41 1971.45 1988.83 2011.55 2022.65 2048.06 2075.20 2102.13 2130.15 2141.97 2149.22 2161.26 2166.86 2198.03 2208.48 2218.86 2278.06 2304.89 2321.97 2343.10 2377.54 2387.66 2388.98 2407.55 2412.12 4415.37 4505.61 4528.61 4533.15 4594.09 4597.41 4599.57 4601.34 4602.26 4609.99 4620.59 4631.17 4643.82 4647.81 4662.40 4686.80 5150.56 5163.93 5306.63 5325.85</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string" dictRef="cc:zpe.correction" units="nonsi:hartree">0.366787</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrener" units="nonsi:hartree">0.386993</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.387937</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.318446</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-976.101097</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermal" units="nonsi:hartree">-976.080891</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-976.079947</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-976.149438</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">242.842</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">82.521</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">146.256</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.130</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.877</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">241.064</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">76.559</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">68.249</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.855</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.128</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.679</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.355</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.959</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.767</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.950</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.479</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.929</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.034</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.893</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.562</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.878</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.419</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.845</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.167</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.642</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.825</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.041</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.661</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.769</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.756</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.664</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.760</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.718</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.672</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.733</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.614</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.683</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.702</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.505</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.710</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.624</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.281</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.720</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.213</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.734</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.557</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.126</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.745</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.526</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.065</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.748</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.519</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.051</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.764</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.476</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.972</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.773</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.451</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.930</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.783</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.426</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.891</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.789</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.412</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.869</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.805</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.369</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.808</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.823</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.327</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.751</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.839</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.289</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.703</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.848</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.267</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.678</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.872</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.213</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.617</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.876</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.203</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.607</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.895</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.162</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.565</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.923</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.102</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.509</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.945</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.057</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.471</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.171850e+23</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">22.235149</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">51.198324</scalar>
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                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.839960e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.924259</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">15.943695</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.218873e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.340192</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.204002</scalar>
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                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.934757e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.970699</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.050627</scalar>
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                  </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">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1053 -0.7572 0.0619</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2382</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.2371 -88.5800 -134.4532</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.3725 10.1364 -8.2338</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">30.1864 7.8434 -38.0298 -10.3725 10.1364 -8.2338</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">152.6506 93.1944 1.8326 -12.0822 -35.6833 29.3453 -24.0438 -20.1024 -25.4744 4.9208</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4199.0088 -3055.1222 -445.7161 -216.1701 277.6077 -358.5331 -145.1968 3.9994 -8.0927 -1241.5111 -1114.6929 -744.2982 -135.8759 112.9611 19.1020</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-976.4678842</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.525E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.144E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3667871</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3869931</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">22.4428351,5.8313701,-28.2742052,-7.7116642,7.5361676,-6.1216396</scalar>
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