<?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">65</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">65</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="2" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="N" id="a1" x3="4.2850" y3="-0.0460" z3="-0.8537"/>
                  <atom elementType="N" id="a2" x3="-0.3901" y3="-0.4422" z3="0.6262"/>
                  <atom elementType="N" id="a3" x3="0.2373" y3="-5.1812" z3="1.0158"/>
                  <atom elementType="N" id="a4" x3="-5.1058" y3="2.8915" z3="-1.1912"/>
                  <atom elementType="C" id="a5" x3="3.4117" y3="-0.0946" z3="0.3425"/>
                  <atom elementType="C" id="a6" x3="5.7575" y3="0.1188" z3="-0.4499"/>
                  <atom elementType="C" id="a7" x3="4.1594" y3="-1.3368" z3="-1.6762"/>
                  <atom elementType="C" id="a8" x3="1.9556" y3="-0.2722" z3="-0.0645"/>
                  <atom elementType="C" id="a9" x3="3.9060" y3="1.1340" z3="-1.7606"/>
                  <atom elementType="C" id="a10" x3="0.9962" y3="-0.2804" z3="1.1223"/>
                  <atom elementType="C" id="a11" x3="5.9275" y3="1.4268" z3="0.2916"/>
                  <atom elementType="C" id="a12" x3="4.5273" y3="-2.5194" z3="-0.8070"/>
                  <atom elementType="C" id="a13" x3="-1.0789" y3="0.6650" z3="0.3398"/>
                  <atom elementType="C" id="a14" x3="-0.8892" y3="-1.6819" z3="0.4882"/>
                  <atom elementType="C" id="a15" x3="-2.3843" y3="0.5910" z3="-0.1291"/>
                  <atom elementType="C" id="a16" x3="-2.2127" y3="-1.8498" z3="0.0160"/>
                  <atom elementType="C" id="a17" x3="-2.9797" y3="-0.6799" z3="-0.3008"/>
                  <atom elementType="C" id="a18" x3="-0.3662" y3="1.9116" z3="0.5535"/>
                  <atom elementType="C" id="a19" x3="-0.0833" y3="-2.7826" z3="0.8168"/>
                  <atom elementType="C" id="a20" x3="-2.6757" y3="-3.1826" z3="-0.1058"/>
                  <atom elementType="C" id="a21" x3="-3.0945" y3="1.7659" z3="-0.4257"/>
                  <atom elementType="C" id="a22" x3="-4.3121" y3="-0.7022" z3="-0.7810"/>
                  <atom elementType="C" id="a23" x3="-0.5738" y3="-4.0768" z3="0.6838"/>
                  <atom elementType="C" id="a24" x3="-1.8689" y3="-4.2771" z3="0.2229"/>
                  <atom elementType="C" id="a25" x3="-4.4027" y3="1.7059" z3="-0.8960"/>
                  <atom elementType="C" id="a26" x3="-5.0119" y3="0.4718" z3="-1.0735"/>
                  <atom elementType="C" id="a27" x3="-0.4363" y3="2.5463" z3="1.7908"/>
                  <atom elementType="C" id="a28" x3="0.3840" y3="2.4664" z3="-0.4801"/>
                  <atom elementType="C" id="a29" x3="0.2486" y3="3.7439" z3="1.9962"/>
                  <atom elementType="C" id="a30" x3="1.0690" y3="3.6639" z3="-0.2748"/>
                  <atom elementType="C" id="a31" x3="1.0012" y3="4.3028" z3="0.9634"/>
                  <atom elementType="H" id="a32" x3="3.4811" y3="0.8658" z3="0.8639"/>
                  <atom elementType="H" id="a33" x3="3.7550" y3="-0.8631" z3="1.0416"/>
                  <atom elementType="H" id="a34" x3="6.0415" y3="-0.6949" z3="0.2213"/>
                  <atom elementType="H" id="a35" x3="6.3710" y3="0.0873" z3="-1.3568"/>
                  <atom elementType="H" id="a36" x3="3.1520" y3="-1.4175" z3="-2.0937"/>
                  <atom elementType="H" id="a37" x3="4.8557" y3="-1.2518" z3="-2.5195"/>
                  <atom elementType="H" id="a38" x3="1.6553" y3="0.4434" z3="-0.8177"/>
                  <atom elementType="H" id="a39" x3="1.8328" y3="-1.2443" z3="-0.5516"/>
                  <atom elementType="H" id="a40" x3="3.6865" y3="2.0128" z3="-1.1491"/>
                  <atom elementType="H" id="a41" x3="4.7384" y3="1.3299" z3="-2.4440"/>
                  <atom elementType="H" id="a42" x3="3.0286" y3="0.8647" z3="-2.3559"/>
                  <atom elementType="H" id="a43" x3="1.1222" y3="0.6193" z3="1.7246"/>
                  <atom elementType="H" id="a44" x3="1.2425" y3="-1.0346" z3="1.8725"/>
                  <atom elementType="H" id="a45" x3="6.9916" y3="1.5524" z3="0.5269"/>
                  <atom elementType="H" id="a46" x3="5.6468" y3="2.3076" z3="-0.2904"/>
                  <atom elementType="H" id="a47" x3="5.4112" y3="1.4507" z3="1.2546"/>
                  <atom elementType="H" id="a48" x3="4.4273" y3="-3.4270" z3="-1.4157"/>
                  <atom elementType="H" id="a49" x3="5.5637" y3="-2.5203" z3="-0.4642"/>
                  <atom elementType="H" id="a50" x3="3.8605" y3="-2.6703" z3="0.0449"/>
                  <atom elementType="H" id="a51" x3="0.9474" y3="-2.7170" z3="1.1417"/>
                  <atom elementType="H" id="a52" x3="-3.6804" y3="-3.3968" z3="-0.4613"/>
                  <atom elementType="H" id="a53" x3="-2.6483" y3="2.7500" z3="-0.2984"/>
                  <atom elementType="H" id="a54" x3="-4.8355" y3="-1.6420" z3="-0.9379"/>
                  <atom elementType="H" id="a55" x3="-2.2697" y3="-5.2817" z3="0.1126"/>
                  <atom elementType="H" id="a56" x3="-6.0330" y3="0.4031" z3="-1.4399"/>
                  <atom elementType="H" id="a57" x3="-1.0192" y3="2.1234" z3="2.6055"/>
                  <atom elementType="H" id="a58" x3="0.4081" y3="2.0140" z3="-1.4684"/>
                  <atom elementType="H" id="a59" x3="0.1954" y3="4.2417" z3="2.9601"/>
                  <atom elementType="H" id="a60" x3="1.6459" y3="4.1048" z3="-1.0825"/>
                  <atom elementType="H" id="a61" x3="-0.1224" y3="-6.1211" z3="0.9156"/>
                  <atom elementType="H" id="a62" x3="1.1811" y3="-5.0361" z3="1.3488"/>
                  <atom elementType="H" id="a63" x3="1.5326" y3="5.2365" z3="1.1223"/>
                  <atom elementType="H" id="a64" x3="-4.6605" y3="3.7903" z3="-1.0622"/>
                  <atom elementType="H" id="a65" x3="-6.0562" y3="2.8445" z3="-1.5337"/>
               </atomArray>
               <bondArray/>
               <formula concise="C27H34N4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.3156999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/27C.4N.34H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;4;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/rA:65nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.285,-.046,-.8537;-.3901,-.4422,.6262;.2373,-5.1812,1.0158;-5.1058,2.8915,-1.1912;3.4117,-.0946,.3425;5.7575,.1188,-.4499;4.1594,-1.3368,-1.6762;1.9556,-.2722,-.0645;3.906,1.134,-1.7606;.9962,-.2804,1.1223;5.9275,1.4268,.2916;4.5273,-2.5194,-.807;-1.0789,.665,.3398;-.8892,-1.6819,.4882;-2.3843,.591,-.1291;-2.2127,-1.8498,.016;-2.9797,-.6799,-.3008;-.3662,1.9116,.5535;-.0833,-2.7826,.8168;-2.6757,-3.1826,-.1058;-3.0945,1.7659,-.4257;-4.3121,-.7022,-.781;-.5738,-4.0768,.6838;-1.8689,-4.2771,.2229;-4.4027,1.7059,-.896;-5.0119,.4718,-1.0735;-.4363,2.5463,1.7908;.384,2.4664,-.4801;.2486,3.7439,1.9962;1.069,3.6639,-.2748;1.0012,4.3028,.9634;3.4811,.8658,.8639;3.755,-.8631,1.0416;6.0415,-.6949,.2213;6.371,.0873,-1.3568;3.152,-1.4175,-2.0937;4.8557,-1.2518,-2.5195;1.6553,.4434,-.8177;1.8328,-1.2443,-.5516;3.6865,2.0128,-1.1491;4.7384,1.3299,-2.444;3.0286,.8647,-2.3559;1.1222,.6193,1.7246;1.2425,-1.0346,1.8725;6.9916,1.5524,.5269;5.6468,2.3076,-.2904;5.4112,1.4507,1.2546;4.4273,-3.427,-1.4157;5.5637,-2.5203,-.4642;3.8605,-2.6703,.0449;.9474,-2.717,1.1417;-3.6804,-3.3968,-.4613;-2.6483,2.75,-.2984;-4.8355,-1.642,-.9379;-2.2697,-5.2817,.1126;-6.033,.4031,-1.4399;-1.0192,2.1234,2.6055;.4081,2.014,-1.4684;.1954,4.2417,2.9601;1.6459,4.1048,-1.0825;-.1224,-6.1211,.9156;1.1811,-5.0361,1.3488;1.5326,5.2365,1.1223;-4.6605,3.7903,-1.0622;-6.0562,2.8445,-1.5337;</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=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=16Gb</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="68">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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 27 27 28 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">5 6 7 9 10 13 14 23 61 62 25 64 65 8 32 33 11 34 35 12 36 37 10 38 39 40 41 42 43 44 45 46 47 48 49 50 15 18 16 19 17 21 17 20 22 27 28 23 51 24 52 25 53 26 54 24 55 26 56 29 57 30 58 31 59 31 60 63</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="68">1.4819 1.5357 1.5357 1.5357 1.4813 1.3351 1.3435 1.4099 1.0114 1.0113 1.4097 1.0113 1.0113 1.5223 1.095 1.0942 1.5131 1.0924 1.0954 1.5131 1.0935 1.0969 1.5261 1.0815 1.0942 1.0929 1.0947 1.094 1.09 1.0919 1.097 1.0924 1.0929 1.0974 1.0916 1.0923 1.389 1.4518 1.4152 1.4032 1.4139 1.4045 1.4343 1.4162 1.4165 1.3924 1.3925 1.3904 1.0827 1.3989 1.0871 1.3915 1.088 1.3977 1.0871 1.3892 1.0872 1.3877 1.087 1.3948 1.0874 1.3948 1.0872 1.3948 1.0862 1.395 1.0861 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="120">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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">5 5 5 6 6 7 10 10 13 23 23 61 25 25 64 1 1 1 8 8 32 1 1 1 11 11 34 1 1 1 12 12 36 5 5 5 10 10 38 1 1 1 40 40 41 2 2 2 8 8 43 6 6 6 45 45 46 7 7 7 48 48 49 2 2 15 2 2 16 13 13 17 14 14 17 15 15 16 13 13 27 14 14 23 16 16 24 15 15 25 17 17 26 3 3 19 20 20 23 4 4 21 22 22 25 18 18 29 18 18 30 27 27 31 28 28 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">6 7 9 7 9 9 13 14 14 61 62 62 64 65 65 8 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 10 38 39 38 39 39 40 41 42 41 42 42 8 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 15 18 18 16 19 19 17 21 21 17 20 20 16 22 22 27 28 28 23 51 51 24 52 52 25 53 53 26 54 54 19 24 24 23 55 55 21 26 26 25 56 56 29 57 57 30 58 58 31 59 59 31 60 60 30 63 63</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="120">110.8751 110.8897 110.8825 108.0253 108.0257 108.0206 117.6533 118.873 123.4737 120.0025 120.1355 119.8608 120.0759 120.037 119.887 110.5916 108.5574 110.726 106.873 112.8919 106.9718 109.2285 109.3237 108.4358 108.2761 111.5712 109.9796 109.2313 109.9909 107.1397 112.6848 110.3565 107.2776 113.2054 112.0001 109.2691 111.7528 105.7152 104.2792 109.6937 108.5729 109.277 110.9857 109.9587 108.3133 109.1772 112.5452 111.4546 110.6469 113.3408 99.4627 108.2436 114.019 113.429 105.7361 105.4697 109.2941 107.7953 114.3235 114.0524 105.0713 105.2314 109.5448 120.871 115.2944 123.8347 119.4171 119.1042 121.4787 118.9878 120.1272 120.885 118.4908 116.4939 125.0153 118.7596 116.8352 124.4052 119.8357 119.8248 120.3394 120.3401 124.7151 114.8939 121.8416 121.047 117.1114 120.7099 121.6371 117.6531 121.9169 121.0261 117.057 120.2416 120.1001 119.6584 120.1873 119.1108 120.7019 120.2278 120.1472 119.6249 120.0281 119.1943 120.7776 119.8366 121.0313 119.1321 119.8293 121.3937 118.6973 119.9971 120.0095 119.9935 120.0005 119.9962 119.9995 119.997 120.0122 119.9906</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="178">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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="178">6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 13 13 13 14 14 14 10 10 14 14 10 10 13 13 61 61 62 62 64 64 65 65 1 1 1 32 32 32 33 33 33 1 1 1 34 34 34 35 35 35 1 1 1 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 2 2 18 18 2 2 15 15 2 2 19 19 2 2 16 16 13 13 21 21 13 13 17 17 14 14 20 20 14 14 17 17 15 15 16 16 13 13 28 28 13 13 27 27 14 14 51 51 16 16 52 52 15 15 53 53 17 17 54 54 3 3 19 19 4 4 21 21 18 18 57 57 18 18 58 58 27 27 59 59 28 28 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="178">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="178">5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 23 23 23 23 25 25 25 25 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 17 17 17 17 21 21 21 21 17 17 17 17 20 20 20 20 22 22 22 22 27 27 27 27 28 28 28 28 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="178">8 32 33 8 32 33 8 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 40 41 42 40 41 42 40 41 42 8 43 44 8 43 44 15 18 15 18 16 19 16 19 19 24 19 24 21 26 21 26 10 38 39 10 38 39 10 38 39 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 2 43 44 2 43 44 2 43 44 17 21 17 21 27 28 27 28 17 20 17 20 23 51 23 51 16 22 16 22 25 53 25 53 15 22 15 22 24 52 24 52 26 54 26 54 29 57 29 57 30 58 30 58 3 24 3 24 23 55 23 55 4 26 4 26 25 56 25 56 20 55 20 55 22 56 22 56 31 59 31 59 31 60 31 60 30 63 30 63 29 63 29 63</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="178">-179.4255 63.6257 -53.5194 -59.4237 -176.3726 66.4823 60.577 -56.3719 -173.5169 -61.6919 56.6193 176.5244 176.6119 -65.0769 54.8282 59.9958 178.3069 -61.7879 -58.3022 65.8609 -177.8485 63.385 -172.4519 -56.1613 -179.9955 -55.8324 60.4582 41.011 162.4473 -79.6039 -80.672 40.7643 158.7131 162.7088 -75.855 42.0938 -90.0414 33.2293 143.9867 90.0001 -146.7291 -35.9718 -179.9601 0.0924 -0.0037 -179.9512 179.9579 -0.0379 0.0019 -179.9938 -179.8556 0.2064 -0.2411 179.8208 0.0295 -179.9472 179.9416 -0.0351 -177.9585 -50.5059 64.5213 -59.9745 67.4781 -177.4947 57.3599 -175.1875 -60.1603 -177.1439 -59.7876 66.1817 63.8918 -178.7519 -52.7826 -57.2732 60.0832 -173.9476 179.8615 -63.7298 63.4116 57.2967 173.7055 -59.1531 -62.6 53.8088 -179.0498 179.3738 54.9819 -55.7471 51.7919 -72.6001 176.6709 -61.047 174.561 63.832 0.0041 -179.9925 179.9469 -0.0497 -90.0596 89.9418 89.9947 -90.0039 -0.0006 179.9997 179.9951 -0.0046 179.9984 -2.7324 0.0027 177.2719 -0.0028 179.9909 179.9938 -0.0125 -179.996 0.0136 0.0075 -179.9829 0.0011 -179.9921 -179.9993 0.0076 0.004 179.9998 -179.9956 0.0001 -0.0016 -179.9959 179.9917 -0.0026 179.9904 -0.0362 -0.011 179.9624 -179.9856 3.3033 0.0157 -176.6954 -179.9383 0.0001 2.5362 -177.5255 -0.0015 179.9875 -179.9974 -0.0084 -179.9647 0.0121 0.0261 -179.9971 0.021 179.9917 -179.9844 -0.0138 179.9378 -0.051 -0.0007 -179.9895 179.9508 -0.0194 -0.0261 -179.9962 0.0074 179.9646 -179.9665 -0.0093 -0.0169 -179.3144 176.7826 -2.5149 -0.0087 179.8508 -179.9659 -0.1064 0.0134 -179.8461 179.3109 -0.5486</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="178">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">65</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">T</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 85 out of a maximum of 376</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="189">0.00184 0.00251 0.00281 0.00360 0.00386 0.00459 0.00524 0.00557 0.00634 0.00747 0.00986 0.01048 0.01396 0.01479 0.01628 0.01690 0.01816 0.01844 0.01860 0.01895 0.01965 0.01995 0.02007 0.02023 0.02038 0.02074 0.02081 0.02086 0.02116 0.02132 0.02149 0.02156 0.02157 0.02158 0.02160 0.02164 0.02166 0.02176 0.02178 0.02200 0.02211 0.02257 0.02476 0.02890 0.03664 0.03771 0.03959 0.04267 0.04602 0.04778 0.04847 0.04904 0.05129 0.05191 0.05300 0.05619 0.05791 0.05897 0.05941 0.06044 0.06121 0.06245 0.07279 0.07709 0.08814 0.09036 0.09208 0.09557 0.11089 0.12157 0.12547 0.12681 0.13576 0.14823 0.15063 0.15396 0.15473 0.15654 0.15832 0.15896 0.15934 0.15954 0.15981 0.15995 0.15998 0.16000 0.16001 0.16009 0.16014 0.16030 0.16053 0.16107 0.16145 0.16254 0.16278 0.16565 0.16794 0.17177 0.18328 0.19299 0.21328 0.21986 0.22021 0.22221 0.22393 0.22626 0.23016 0.23459 0.23526 0.24106 0.24467 0.24575 0.24829 0.24939 0.25022 0.25226 0.25799 0.26116 0.26604 0.28687 0.29396 0.30115 0.30674 0.31123 0.31155 0.32782 0.33282 0.33674 0.33947 0.33997 0.34025 0.34202 0.34234 0.34263 0.34360 0.34414 0.34433 0.34461 0.34503 0.34610 0.34731 0.34821 0.34871 0.34976 0.35116 0.35131 0.35135 0.35149 0.35151 0.35172 0.35260 0.35267 0.35277 0.35353 0.35615 0.35849 0.36365 0.36767 0.37463 0.37596 0.38822 0.39369 0.40254 0.40575 0.41284 0.41530 0.42146 0.42232 0.42472 0.43389 0.44158 0.45230 0.45261 0.45527 0.45729 0.45749 0.45790 0.46116 0.46319 0.46520 0.46671 0.46809 0.47130 0.47327 0.48362 0.48842 0.50460 0.61440 0.73046</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.43052413e-12</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
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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">0.000000 0.000000 0.000049 0.000009</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.581354e-12</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 27 27 28 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">5 6 7 9 10 13 14 23 61 62 25 64 65 8 32 33 11 34 35 12 36 37 10 38 39 40 41 42 43 44 45 46 47 48 49 50 15 18 16 19 17 21 17 20 22 27 28 23 51 24 52 25 53 26 54 24 55 26 56 29 57 30 58 31 59 31 60 63</array>
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">5 5 5 6 6 7 10 10 13 23 23 61 25 25 64 1 1 1 8 8 32 1 1 1 11 11 34 1 1 1 12 12 36 5 5 5 10 10 38 1 1 1 40 40 41 2 2 2 8 8 43 6 6 6 45 45 46 7 7 7 48 48 49 2 2 15 2 2 16 13 13 17 14 14 17 15 15 16 13 13 27 14 14 23 16 16 24 15 15 25 17 17 26 3 3 19 20 20 23 4 4 21 22 22 25 18 18 29 18 18 30 27 27 31 28 28 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
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                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="177">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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="177">6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 13 13 13 14 14 14 10 10 14 14 10 10 13 13 61 61 62 62 64 64 65 65 1 1 1 32 32 32 33 33 33 1 1 1 34 34 34 35 35 35 1 1 1 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 2 2 18 18 2 2 15 15 2 2 19 19 2 2 16 16 13 13 21 21 13 13 17 17 14 14 20 20 14 14 17 17 15 15 16 16 13 13 28 28 13 13 27 27 14 14 51 51 16 16 52 52 15 15 53 53 17 17 54 54 3 3 19 19 4 4 21 21 18 18 57 57 18 18 58 58 27 27 59 59 28 28 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="177">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="177">5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 23 23 23 23 25 25 25 25 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 17 17 17 17 21 21 21 21 17 17 17 17 20 20 20 20 22 22 22 22 27 27 27 27 28 28 28 28 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31</array>
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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="2" id="mol.l202.orient" spinMultiplicity="1">
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="N" id="a2" x3="-0.3901" y3="-0.4422" z3="0.6262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="0.2373" y3="-5.1812" z3="1.0158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="N" id="a4" x3="-5.1058" y3="2.8915" z3="-1.1912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="3.4117" y3="-0.0946" z3="0.3425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="5.7575" y3="0.1188" z3="-0.4499">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="4.1594" y3="-1.3368" z3="-1.6762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.9556" y3="-0.2722" z3="-0.0645">
                              <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 elementType="C" id="a10" x3="0.9962" y3="-0.2804" z3="1.1223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a11" x3="5.9275" y3="1.4268" z3="0.2916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-0.8892" y3="-1.6819" z3="0.4882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-2.3843" y3="0.5910" z3="-0.1291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="-2.2127" y3="-1.8498" z3="0.0160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-2.9797" y3="-0.6799" z3="-0.3008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-0.3662" y3="1.9116" z3="0.5535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-0.0833" y3="-2.7826" z3="0.8168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-2.6757" y3="-3.1826" z3="-0.1058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-3.0945" y3="1.7659" z3="-0.4257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-4.3121" y3="-0.7022" z3="-0.7810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-0.5738" y3="-4.0768" z3="0.6838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-1.8689" y3="-4.2771" z3="0.2229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C" id="a25" x3="-4.4027" y3="1.7059" z3="-0.8960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a26" x3="-5.0119" y3="0.4718" z3="-1.0735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C" id="a27" x3="-0.4363" y3="2.5463" z3="1.7908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a28" x3="0.3840" y3="2.4664" z3="-0.4801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a29" x3="0.2486" y3="3.7439" z3="1.9962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a30" x3="1.0690" y3="3.6639" z3="-0.2748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <atom elementType="H" id="a65" x3="-6.0562" y3="2.8445" z3="-1.5337">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C27H34N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.3156999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/27C.4N.34H">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">14.8704</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-25.0044 -100.9177 -160.8645</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.4799 -2.7357 -5.6679</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">70.5911 -5.3222 -65.2689 -10.4799 -2.7357 -5.6679</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">153.3782 -138.9492 7.5068 -45.9459 49.7511 -153.3789 18.8345 23.7231 31.2926 8.8179</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6417.8993 -4477.2512 -1124.4588 -396.5913 148.2200 -31.5621 -164.0922 -83.3484 61.6160 -2222.3679 -1755.2078 -1193.3701 -131.9472 113.8344 -41.2069</array>
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="2" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="N" id="a1" x3="4.496003" y3="-0.159377" z3="-0.833341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N" id="a2" x3="-0.3600" y3="-0.367191" z3="0.574158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="0.210953" y3="-5.165363" z3="0.867822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="-5.28799" y3="2.829282" z3="-0.981097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="3.487509" y3="-0.160052" z3="0.282288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="5.924668" y3="-0.032846" z3="-0.263836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.3156999999997</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/27C.4N.34H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                     <molecule cmlx:templateRef="atom" formalCharge="2" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="C" id="a19" x3="-0.1687" y3="-2.911932" z3="0.694842">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a32" x3="3.474917" y3="0.88067" z3="0.722353">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C27H34N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.3156999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/27C.4N.34H">
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</formula>
</molecule>
                  </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="2" id="mol.l202.orient" spinMultiplicity="1">
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a32" x3="3.546606" y3="0.796866" z3="0.76771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.748098" y3="-0.944349" z3="0.958294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a34" x3="6.003273" y3="-0.856681" z3="0.468154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a35" x3="6.591382" y3="-0.124107" z3="-1.030078">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a36" x3="3.510675" y3="-1.454503" z3="-2.165651">
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                           <atom elementType="H" id="a37" x3="5.246639" y3="-1.308809" z3="-2.429443">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H" id="a38" x3="1.745261" y3="0.38583" z3="-0.965033">
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                           <atom elementType="H" id="a39" x3="1.889389" y3="-1.352473" z3="-0.69307">
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                           <atom elementType="H" id="a40" x3="4.06324" y3="1.901823" z3="-1.221618">
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                           <atom elementType="H" id="a42" x3="3.409228" y3="0.764614" z3="-2.425754">
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                           <atom elementType="H" id="a45" x3="7.187705" y3="1.265341" z3="0.875343">
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                           <atom elementType="H" id="a46" x3="6.037607" y3="2.179055" z3="-0.098926">
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                           <atom elementType="H" id="a47" x3="5.521092" y3="1.413209" z3="1.424646">
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                           <atom elementType="H" id="a60" x3="1.104304" y3="4.511109" z3="-1.290004">
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                           <atom elementType="H" id="a61" x3="-0.192794" y3="-6.112508" z3="0.733014">
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                           <atom elementType="H" id="a62" x3="1.149085" y3="-5.096845" z3="1.096525">
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                           <atom elementType="H" id="a63" x3="1.024556" y3="5.648813" z3="0.919439">
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                           <atom elementType="H" id="a64" x3="-4.922343" y3="3.745229" z3="-0.874462">
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                           <atom elementType="H" id="a65" x3="-6.266794" y3="2.73537" z3="-1.246209">
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C27H34N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.3156999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/27C.4N.34H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;4;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/rA:65nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5027,-.1523,-.8401;-.3502,-.3732,.5834;.1842,-5.1844,.825;-5.3062,2.8196,-.9609;3.4546,-.1619,.2565;5.8914,-.0056,-.2025;4.4791,-1.4461,-1.6664;2.0181,-.3724,-.2247;4.2614,.9968,-1.7915;1.0742,-.2374,.9789;6.1482,1.2991,.5382;4.6991,-2.7362,-.8936;-1.0914,.7338,.3419;-.8733,-1.6755,.451;-2.4539,.6316,-.0615;-2.2363,-1.8263,.0598;-3.0398,-.668,-.2025;-.4764,2.0898,.5057;-.0666,-2.7973,.6971;-2.7295,-3.1523,-.0534;-3.2165,1.8016,-.3147;-4.3991,-.7239,-.6014;-.5841,-4.0933,.5803;-1.9479,-4.2488,.1956;-4.5492,1.7176,-.7076;-5.1233,.4152,-.8439;-.5427,2.7437,1.7471;.1075,2.7401,-.5915;.0008,4.02,1.892;.6498,4.0172,-.4374;.6023,4.6558,.8032;3.5466,.7969,.7677;3.7481,-.9443,.9583;6.0033,-.8567,.4682;6.5914,-.1241,-1.0301;3.5107,-1.4545,-2.1657;5.2466,-1.3088,-2.4294;1.7453,.3858,-.965;1.8894,-1.3525,-.6931;4.0632,1.9018,-1.2216;5.1492,1.1274,-2.4072;3.4092,.7646,-2.4258;1.1894,.7286,1.4623;1.2746,-1.0007,1.731;7.1877,1.2653,.8753;6.0376,2.1791,-.0989;5.5211,1.4132,1.4246;4.6202,-3.5523,-1.617;5.6898,-2.7949,-.439;3.9416,-2.9059,-.1247;.9719,-2.6908,.9786;-3.7587,-3.3113,-.3454;-2.7535,2.7728,-.2016;-4.8928,-1.6785,-.7237;-2.365,-5.2459,.0989;-6.162,.3294,-1.1487;-1.0148,2.2517,2.5917;.1268,2.2535,-1.5616;-.0506,4.5165,2.8555;1.1043,4.5111,-1.29;-.1928,-6.1125,.733;1.1491,-5.0968,1.0965;1.0246,5.6488,.9194;-4.9223,3.7452,-.8745;-6.2668,2.7354,-1.2462;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1733077 0.1068604 0.0723790</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="2" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                           <atom elementType="C" id="a7" x3="4.512059" y3="-1.511046" z3="-1.613117">
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                           <atom elementType="C" id="a8" x3="2.016066" y3="-0.370983" z3="-0.233466">
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                           <atom elementType="H" id="a43" x3="1.173865" y3="0.793607" z3="1.392211">
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                           <atom elementType="H" id="a44" x3="1.270136" y3="-0.91389" z3="1.753398">
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                           <atom elementType="H" id="a45" x3="7.176934" y3="1.332333" z3="0.83433">
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                           <atom elementType="H" id="a46" x3="6.064002" y3="2.18221" z3="-0.233241">
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                           <atom elementType="H" id="a47" x3="5.498989" y3="1.532131" z3="1.32546">
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                           <atom elementType="H" id="a48" x3="4.692022" y3="-3.612481" z3="-1.482616">
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                           <atom elementType="H" id="a49" x3="5.745934" y3="-2.794295" z3="-0.334395">
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                           <atom elementType="H" id="a60" x3="1.068529" y3="4.545635" z3="-1.254406">
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                           <atom elementType="H" id="a61" x3="-0.182276" y3="-6.105703" z3="0.657129">
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                           <atom elementType="H" id="a62" x3="1.158962" y3="-5.090607" z3="1.02545">
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                           <atom elementType="H" id="a63" x3="1.008435" y3="5.645609" z3="0.973933">
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                           <atom elementType="H" id="a64" x3="-4.959366" y3="3.756893" z3="-0.822365">
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                           <atom elementType="H" id="a65" x3="-6.300981" y3="2.744301" z3="-1.197996">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C27H34N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.3156999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/27C.4N.34H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;4;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/rA:65nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5166,-.1856,-.8363;-.3614,-.3573,.5629;.1922,-5.1766,.7571;-5.3386,2.8292,-.9165;3.4514,-.153,.2493;5.8979,-.0022,-.1888;4.5121,-1.511,-1.6131;2.0161,-.371,-.2335;4.2842,.9201,-1.8385;1.063,-.1967,.9603;6.1475,1.3487,.4665;4.7552,-2.7678,-.7914;-1.1091,.7438,.3349;-.877,-1.6616,.4207;-2.4706,.6418,-.0604;-2.2397,-1.8118,.0346;-3.0485,-.6566,-.2118;-.4935,2.0944,.5159;-.0671,-2.7855,.6535;-2.7303,-3.1388,-.0882;-3.2388,1.8104,-.2948;-4.4104,-.7155,-.6034;-.5805,-4.0816,.5267;-1.9442,-4.2363,.1465;-4.573,1.7256,-.6806;-5.1424,.4234,-.8286;-.5459,2.7248,1.7687;.0814,2.7611,-.5754;-.0014,3.9987,1.9297;.6235,4.0361,-.4058;.5864,4.654,.8453;3.537,.8235,.7256;3.7331,-.9073,.9856;5.9991,-.8038,.5419;6.6165,-.1782,-.9915;3.5476,-1.5592,-2.1186;5.2795,-1.3934,-2.3803;1.7491,.3623,-.9984;1.8867,-1.3649,-.6664;4.1464,1.8637,-1.3145;5.151,.979,-2.4954;3.3983,.691,-2.4266;1.1739,.7936,1.3922;1.2701,-.9139,1.7534;7.1769,1.3323,.8343;6.064,2.1822,-.2332;5.499,1.5321,1.3255;4.692,-3.6125,-1.4826;5.7459,-2.7943,-.3344;4.0008,-2.9245,-.0171;.9708,-2.6865,.9352;-3.7616,-3.2981,-.3762;-2.7788,2.7828,-.1732;-4.9,-1.6725,-.7324;-2.3573,-5.2347,.0429;-6.1832,.3387,-1.1278;-1.008,2.2177,2.6099;.0937,2.2902,-1.5534;-.0418,4.479,2.9021;1.0685,4.5456,-1.2544;-.1823,-6.1057,.6571;1.159,-5.0906,1.0254;1.0084,5.6456,.9739;-4.9594,3.7569,-.8224;-6.301,2.7443,-1.198;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1740339 0.1061943 0.0720324</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="2" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                           <atom elementType="C" id="a8" x3="2.014327" y3="-0.332433" z3="-0.234541">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C27H34N4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.3156999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/27C.4N.34H">
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</formula>
</molecule>
                  </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="2" id="mol.l202.orient" spinMultiplicity="1">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                        <bondArray/>
                        <formula concise="C27H34N4"/>
                        <property dictRef="cml:molmass">
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;4;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/rA:65nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5254,-.1687,-.827;-.3536,-.3211,.5834;.3051,-5.1336,.7969;-5.4104,2.7577,-.8822;3.4602,-.179,.262;5.9125,-.1545,-.1675;4.4302,-1.4001,-1.7385;2.0154,-.2785,-.2317;4.3727,1.0479,-1.7056;1.0697,-.1342,.9738;6.2689,1.1041,.6111;4.5824,-2.7508,-1.0546;-1.1218,.7623,.3483;-.8436,-1.6371,.4495;-2.4787,.6271,-.0571;-2.1939,-1.8198,.0391;-3.0243,-.6822,-.2236;-.5357,2.1272,.5186;-.0193,-2.7434,.719;-2.6565,-3.1561,-.0839;-3.2727,1.7775,-.2992;-4.3751,-.7746,-.6427;-.5038,-4.0476,.5862;-1.8516,-4.2348,.1745;-4.5966,1.6596,-.7008;-5.1316,.3488,-.8709;-.594,2.7645,1.7676;.0204,2.7971,-.5806;-.0766,4.0513,1.9161;.5359,4.0846,-.4231;.4908,4.711,.8236;3.5997,.744,.8252;3.7019,-1.0124,.9229;5.9434,-1.026,.4853;6.6192,-.3118,-.9843;3.4668,-1.3269,-2.2427;5.2072,-1.2564,-2.4917;1.787,.5198,-.9415;1.8315,-1.2314,-.7326;4.2855,1.9368,-1.0847;5.2503,1.1217,-2.3467;3.4828,.9371,-2.3215;1.1638,.856,1.4097;1.2956,-.8492,1.7637;7.2702,.9455,1.021;6.3123,1.9949,-.0181;5.6018,1.2907,1.4552;4.4534,-3.5132,-1.8276;5.5704,-2.8971,-.6151;3.8219,-2.9319,-.2918;1.0062,-2.6223,1.036;-3.6794,-3.3385,-.3877;-2.8396,2.7611,-.1689;-4.8356,-1.743,-.7914;-2.2409,-5.2424,.0678;-6.165,.2413,-1.188;-1.0393,2.2536,2.6155;.0384,2.3194,-1.5552;-.1215,4.5379,2.8851;.9666,4.5973,-1.2771;-.1384,-6.0269,.954;1.1614,-4.9991,1.3147;.8912,5.7128,.9427;-4.9508,3.6466,-1.0238;-6.2187,2.6309,-1.4752;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1741923 0.1057660 0.0721767</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="65">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="65">7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012267089 0.001976968 -0.028401303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022254636 0.034247975 0.017257288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019085387 0.024856732 -0.007978506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013216048 -0.025527595 0.005710663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018900050 0.014330503 0.014619307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003953941 0.011924357 0.010677032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010557429 -0.002226327 0.003882215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001113080 -0.030043526 -0.000209552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001102528 -0.004424476 -0.001525595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017408264 0.007639765 0.011752765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016505451 0.010728140 0.006620432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002409452 -0.022863679 -0.007590473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012095461 -0.009200517 0.005248746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001063613 -0.042085767 0.001229318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012070751 0.008491470 -0.005051966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006691065 -0.004230178 -0.002262459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012325808 -0.012064882 -0.003917782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002011325 0.019206091 -0.002099337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001769156 -0.011116974 -0.001936625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006581792 -0.016808059 0.002870054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006684029 0.010791043 -0.002806062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011604227 0.006480340 -0.004369477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036776361 -0.030322531 0.014805479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034052802 0.012826914 -0.012263279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006851339 0.054715147 -0.004303110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002409823 -0.038573054 0.002130939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001767213 0.009660239 0.009449204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001064767 0.011337152 -0.008675924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000417326 0.000617843 0.000981237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001262667 0.002152975 0.000222425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002221910 0.001634017 0.000242208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004876650 -0.002255338 -0.002516044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000190574 0.001093651 -0.005162863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003553643 -0.000557898 -0.005129892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005143646 -0.001831162 0.001113805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002426910 0.002766034 0.003910483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001976061 0.003142701 0.003286426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000945868 0.006665728 0.003423412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000323891 -0.000888647 -0.000383809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001357396 -0.003496652 -0.002649879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002165900 -0.000900985 0.003985077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003542813 0.000114923 0.003185603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009550636 0.003771647 -0.007307180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004162461 -0.005497907 -0.008449581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000880789 -0.001712076 -0.001076226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000234770 -0.001496479 0.000372441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000239399 -0.000645802 -0.001922158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000557751 0.001724934 -0.000527647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001688235 0.002353656 -0.000054450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001089861 0.001457195 -0.000439919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003920717 0.005306496 -0.000468745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001889092 0.003300693 0.000604128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002291611 -0.004911353 0.000951746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003146682 0.000882151 0.001112908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000923562 0.001174120 0.000271257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001135905 0.000530087 0.000414552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000039415 -0.001262578 -0.002317831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001885977 -0.001049613 0.002109436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000445411 -0.000766174 -0.000421125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000642734 -0.000464449 0.000015323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003685181 0.004189819 0.001108091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004485412 -0.003257192 -0.001534494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000211618 -0.000319900 -0.000076766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004258393 -0.003754309 -0.001425271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004987140 0.002464571 0.001691331</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054715147</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010650271</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">4</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1268.14721915</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT119841S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-10-19T00:07:00.000</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="65">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="65">N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="65">-0.408480 -0.570183 -0.689949 -0.693207 -0.072870 -0.066762 -0.070771 -0.208437 -0.210984 -0.120352 -0.369952 -0.369144 0.282228 0.317030 0.049765 0.051684 0.144145 -0.048891 -0.163689 -0.164193 -0.194846 -0.150935 0.315071 -0.121169 0.324409 -0.107920 -0.080571 -0.100925 -0.090852 -0.098528 -0.083425 0.178675 0.183447 0.179570 0.178424 0.177532 0.176216 0.141093 0.148152 0.182019 0.186299 0.180727 0.176252 0.175741 0.149405 0.147789 0.149521 0.151109 0.153261 0.148595 0.135946 0.129877 0.128323 0.129005 0.127023 0.134464 0.129724 0.139193 0.122683 0.124468 0.299139 0.297065 0.119980 0.295757 0.296225</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">2.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-10.27154 -10.26805 -10.26195 -10.26190 -10.26105 -10.25926 -10.25344 -10.25281 -10.23455 -10.23408 -10.23029 -10.22925 -10.22921 -10.21745 -10.21556 -10.21433 -10.21417 -10.21370 -10.21054 -10.20914 -10.20822 -10.20798 -10.20730 -10.20581 -10.20454 -10.20366 -1.03491 -1.03013 -0.94183 -0.93655 -0.88770 -0.88439 -0.85991 -0.83849 -0.81075 -0.80611 -0.79204 -0.78701 -0.78165 -0.76447 -0.76295 -0.75405 -0.73349 -0.71997 -0.68689 -0.67625 -0.66513 -0.65898 -0.64347 -0.62484 -0.62444 -0.61014 -0.60679 -0.58468 -0.57238 -0.56118 -0.54883 -0.53746 -0.53410 -0.52773 -0.52549 -0.52161 -0.51336 -0.50805 -0.49850 -0.49137 -0.48926 -0.47691 -0.47145 -0.46701 -0.46180 -0.45869 -0.45409 -0.44887 -0.44352 -0.44101 -0.43728 -0.43448 -0.43170 -0.42519 -0.42242 -0.42081 -0.41317 -0.41092 -0.40631 -0.40510 -0.39449 -0.38883 -0.38738 -0.38593 -0.38428 -0.38000 -0.37743 -0.37587 -0.36994 -0.36926 -0.36265 -0.35038 -0.34943 -0.32700 -0.29052 -0.27240 -0.27078 -0.26289 -0.24743 -0.20551</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="524">-0.10125 -0.04266 -0.03039 -0.02685 -0.02214 0.01200 0.03890 0.04206 0.04767 0.06659 0.07673 0.08316 0.08424 0.08770 0.08958 0.08971 0.09485 0.09715 0.10240 0.10962 0.11336 0.11875 0.12082 0.12531 0.12608 0.13126 0.13333 0.13996 0.14177 0.14346 0.14546 0.14946 0.15155 0.15821 0.16139 0.16321 0.16641 0.17457 0.17646 0.17846 0.18004 0.18557 0.18741 0.19156 0.19554 0.20469 0.20809 0.21611 0.21966 0.22492 0.22588 0.22956 0.23376 0.23624 0.24437 0.24831 0.25239 0.26785 0.27577 0.28413 0.29073 0.30027 0.30900 0.32226 0.32551 0.32752 0.34320 0.35683 0.36467 0.37162 0.39915 0.41738 0.43561 0.43789 0.44771 0.45864 0.46539 0.46764 0.47135 0.48129 0.48455 0.49285 0.49650 0.50065 0.50840 0.50993 0.51194 0.51690 0.51991 0.52475 0.53216 0.53408 0.53694 0.53852 0.54210 0.54482 0.55175 0.55447 0.56404 0.56682 0.57206 0.57335 0.57411 0.57486 0.58096 0.58593 0.58857 0.59174 0.59510 0.59553 0.59859 0.60261 0.60829 0.61300 0.61452 0.61768 0.62668 0.62964 0.63964 0.64546 0.65156 0.65547 0.65977 0.67558 0.67811 0.68190 0.68460 0.69570 0.70313 0.71475 0.72573 0.73649 0.74905 0.75165 0.76042 0.76280 0.76597 0.77655 0.78171 0.78940 0.79327 0.79620 0.80155 0.80387 0.81019 0.81187 0.81483 0.81858 0.82724 0.83028 0.83418 0.83712 0.84013 0.84431 0.84843 0.85063 0.85554 0.85928 0.86192 0.86527 0.86735 0.86939 0.87474 0.88105 0.88418 0.89022 0.89298 0.89645 0.90170 0.90596 0.90986 0.91260 0.91974 0.92443 0.93473 0.93644 0.94474 0.94812 0.95391 0.95706 0.97034 0.97505 0.97732 0.98374 0.98844 0.99513 1.00688 1.00884 1.01230 1.02503 1.03094 1.03990 1.04496 1.05937 1.06671 1.07636 1.08788 1.09783 1.11571 1.11853 1.12559 1.13806 1.15474 1.16293 1.16593 1.17457 1.17924 1.18958 1.19611 1.20227 1.21381 1.21987 1.23829 1.24061 1.24657 1.24912 1.26593 1.27927 1.28858 1.29218 1.30369 1.31129 1.31359 1.33995 1.35110 1.35575 1.36142 1.37535 1.37766 1.38186 1.38271 1.38714 1.39019 1.40036 1.40329 1.40733 1.42213 1.43032 1.43666 1.44631 1.45522 1.47839 1.48548 1.49843 1.52211 1.53827 1.54350 1.55495 1.56278 1.57589 1.58830 1.60264 1.61165 1.62253 1.63064 1.63562 1.64930 1.66694 1.67422 1.68419 1.68811 1.71402 1.72899 1.73074 1.73872 1.74934 1.75726 1.76523 1.77048 1.77397 1.78381 1.79329 1.80316 1.81699 1.82139 1.82570 1.82775 1.83216 1.83479 1.83910 1.84834 1.85002 1.85355 1.86027 1.86378 1.86693 1.87035 1.87406 1.87887 1.88882 1.89569 1.90073 1.91140 1.91266 1.91905 1.92693 1.93271 1.93797 1.94092 1.94891 1.95611 1.96268 1.96395 1.96659 1.97401 1.98611 1.99212 1.99666 2.01197 2.01804 2.02413 2.02707 2.03546 2.04094 2.04455 2.05123 2.05382 2.06567 2.07091 2.07870 2.08284 2.08891 2.09530 2.10037 2.10341 2.11007 2.13274 2.13960 2.14284 2.14629 2.14998 2.16171 2.17055 2.17376 2.18694 2.19380 2.19647 2.20190 2.21554 2.22317 2.22473 2.23315 2.24758 2.25101 2.25631 2.26064 2.27030 2.27528 2.28056 2.29127 2.29950 2.30262 2.31791 2.32237 2.32617 2.33298 2.33405 2.34197 2.35535 2.35749 2.36149 2.37031 2.37715 2.38656 2.38893 2.39244 2.39856 2.40685 2.41222 2.41825 2.41906 2.42133 2.42713 2.42903 2.43420 2.44811 2.45178 2.46422 2.47024 2.48210 2.49269 2.49518 2.50188 2.50606 2.51665 2.51939 2.52104 2.52516 2.53025 2.54180 2.55492 2.55653 2.56285 2.56786 2.58078 2.58157 2.58444 2.59590 2.60044 2.61547 2.61881 2.63296 2.63723 2.64274 2.65301 2.65525 2.65640 2.66617 2.67506 2.67989 2.69302 2.70129 2.70730 2.71349 2.71997 2.72840 2.74119 2.74921 2.75100 2.76618 2.76731 2.77938 2.78309 2.79286 2.80167 2.80978 2.81270 2.82627 2.82715 2.83438 2.84087 2.85368 2.86587 2.86758 2.87176 2.87781 2.88104 2.88364 2.91593 2.91680 2.93111 2.93736 2.94309 2.95690 2.97885 2.98448 2.99721 3.01334 3.04969 3.05403 3.08496 3.11257 3.14862 3.15941 3.17797 3.19580 3.19656 3.20390 3.21050 3.23057 3.23457 3.23790 3.26112 3.27873 3.28170 3.29008 3.29269 3.31632 3.32504 3.33713 3.33874 3.35642 3.38261 3.38559 3.39691 3.40380 3.43082 3.43491 3.44492 3.45763 3.46116 3.46786 3.48724 3.49129 3.51083 3.51898 3.52522 3.55569 3.55700 3.59519 3.71740 3.80708 3.87919 4.04711 4.05979 4.07465 4.10912 4.11670 4.12706 4.13125 4.13552 4.15426 4.16115 4.18627 4.27491 4.31083 4.31882 4.36456 4.37962 4.39539 4.40625 4.43096 4.45795 4.48761 4.50201 4.51273 4.55241 4.58836 4.61423 4.62460 4.75052 4.76705 4.85181 4.94052</array>
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               </property>
            <formula convention="iupac:inchi" inline="InChI=1/27C.4N.34H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;4;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/rA:65nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5254,-.1687,-.827;-.3536,-.3211,.5834;.3051,-5.1336,.7969;-5.4104,2.7577,-.8822;3.4602,-.179,.262;5.9125,-.1545,-.1675;4.4302,-1.4001,-1.7385;2.0154,-.2785,-.2317;4.3727,1.0479,-1.7056;1.0697,-.1342,.9738;6.2689,1.1041,.6111;4.5824,-2.7508,-1.0546;-1.1218,.7623,.3483;-.8436,-1.6371,.4495;-2.4787,.6271,-.0571;-2.1939,-1.8198,.0391;-3.0243,-.6822,-.2236;-.5357,2.1272,.5186;-.0193,-2.7434,.719;-2.6565,-3.1561,-.0839;-3.2727,1.7775,-.2992;-4.3751,-.7746,-.6427;-.5038,-4.0476,.5862;-1.8516,-4.2348,.1745;-4.5966,1.6596,-.7008;-5.1316,.3488,-.8709;-.594,2.7645,1.7676;.0204,2.7971,-.5806;-.0766,4.0513,1.9161;.5359,4.0846,-.4231;.4908,4.711,.8236;3.5997,.744,.8252;3.7019,-1.0124,.9229;5.9434,-1.026,.4853;6.6192,-.3118,-.9843;3.4668,-1.3269,-2.2427;5.2072,-1.2564,-2.4917;1.787,.5198,-.9415;1.8315,-1.2314,-.7326;4.2855,1.9368,-1.0847;5.2503,1.1217,-2.3467;3.4828,.9371,-2.3215;1.1638,.856,1.4097;1.2956,-.8492,1.7637;7.2702,.9455,1.021;6.3123,1.9949,-.0181;5.6018,1.2907,1.4552;4.4534,-3.5132,-1.8276;5.5704,-2.8971,-.6151;3.8219,-2.9319,-.2918;1.0062,-2.6223,1.036;-3.6794,-3.3385,-.3877;-2.8396,2.7611,-.1689;-4.8356,-1.743,-.7914;-2.2409,-5.2424,.0678;-6.165,.2413,-1.188;-1.0393,2.2536,2.6155;.0384,2.3194,-1.5552;-.1215,4.5379,2.8851;.9666,4.5973,-1.2771;-.1384,-6.0269,.954;1.1614,-4.9991,1.3147;.8912,5.7128,.9427;-4.9508,3.6466,-1.0238;-6.2187,2.6309,-1.4752;</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 =  2 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="68">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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 27 27 28 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">5 6 7 9 10 13 14 23 61 62 25 64 65 8 32 33 11 34 35 12 36 37 10 38 39 40 41 42 43 44 45 46 47 48 49 50 15 18 16 19 17 21 17 20 22 27 28 23 51 24 52 25 53 26 54 24 55 26 56 29 57 30 58 31 59 31 60 63</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="68">1.5234 1.5359 1.535 1.5084 1.4876 1.3488 1.4107 1.3704 1.0096 1.0097 1.3788 1.0106 1.0105 1.5301 1.0902 1.0908 1.5223 1.0893 1.0915 1.5215 1.0899 1.0916 1.539 1.0924 1.092 1.0878 1.0893 1.0879 1.086 1.0892 1.0935 1.0914 1.0919 1.0934 1.0912 1.0923 1.4226 1.4952 1.423 1.4057 1.4281 1.4186 1.4327 1.4194 1.4173 1.4033 1.4023 1.3977 1.0801 1.3705 1.0825 1.3884 1.0826 1.3734 1.0826 1.4216 1.0854 1.426 1.0863 1.3949 1.0855 1.3958 1.0855 1.3967 1.0852 1.3959 1.0852 1.0854</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">5 5 5 6 6 7 10 10 13 23 23 61 25 25 64 1 1 1 8 8 32 1 1 1 11 11 34 1 1 1 12 12 36 5 5 5 10 10 38 1 1 1 40 40 41 2 2 2 8 8 43 6 6 6 45 45 46 7 7 7 48 48 49 2 2 15 2 2 16 13 13 17 14 14 17 15 15 16 13 13 27 14 14 23 16 16 24 15 15 25 17 17 26 3 3 19 20 20 23 4 4 21 22 22 25 18 18 29 18 18 30 27 27 31 28 28 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">6 7 9 7 9 9 13 14 14 61 62 62 64 65 65 8 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 10 38 39 38 39 39 40 41 42 41 42 42 8 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 15 18 18 16 19 19 17 21 21 17 20 20 16 22 22 27 28 28 23 51 51 24 52 52 25 53 53 26 54 54 19 24 24 23 55 55 21 26 26 25 56 56 29 57 57 30 58 58 31 59 59 31 60 60 30 63 63</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="120">108.9365 112.0674 110.5506 108.5628 109.5205 107.1519 119.3233 118.3284 122.3383 117.7628 118.2827 114.2415 116.7721 116.7004 113.0801 115.4683 105.9077 106.4624 110.036 110.7929 107.7919 116.0181 105.997 105.1901 110.3852 110.5042 108.3523 116.0453 105.9985 105.0671 110.855 110.8423 107.5228 108.7481 111.0718 111.3322 108.1778 109.7336 107.7206 109.5569 108.4131 109.2934 110.1858 109.9272 109.4376 111.7529 107.6295 107.8349 110.286 112.2764 106.8218 106.6261 112.9081 113.179 107.3431 107.1244 109.2976 106.8298 112.9956 113.0439 107.3384 107.2135 109.0779 121.1052 119.3501 119.5446 118.4741 120.8122 120.7134 118.9932 120.3598 120.646 120.0586 117.07 122.8707 119.0249 117.2789 123.6961 119.9754 120.1477 119.8182 120.853 121.6552 117.4917 122.2221 119.4 118.3774 120.9421 119.4893 119.5686 121.3842 120.2913 118.3245 121.3475 119.9869 118.6222 120.5188 120.0966 119.3845 122.2209 119.6691 118.0534 121.6933 119.4482 118.8585 119.8865 119.9044 120.2089 119.9082 120.0108 120.0765 120.2079 119.5653 120.2264 120.1862 119.5719 120.2409 119.9819 120.0013 120.0157</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="120">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|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="178">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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="178">6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 13 13 13 14 14 14 10 10 14 14 10 10 13 13 61 61 62 62 64 64 65 65 1 1 1 32 32 32 33 33 33 1 1 1 34 34 34 35 35 35 1 1 1 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 2 2 18 18 2 2 15 15 2 2 19 19 2 2 16 16 13 13 21 21 13 13 17 17 14 14 20 20 14 14 17 17 15 15 16 16 13 13 28 28 13 13 27 27 14 14 51 51 16 16 52 52 15 15 53 53 17 17 54 54 3 3 19 19 4 4 21 21 18 18 57 57 18 18 58 58 27 27 59 59 28 28 60 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="178">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="178">5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 23 23 23 23 25 25 25 25 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 17 17 17 17 21 21 21 21 17 17 17 17 20 20 20 20 22 22 22 22 27 27 27 27 28 28 28 28 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="178">8 32 33 8 32 33 8 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 40 41 42 40 41 42 40 41 42 8 43 44 8 43 44 15 18 15 18 16 19 16 19 19 24 19 24 21 26 21 26 10 38 39 10 38 39 10 38 39 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 2 43 44 2 43 44 2 43 44 17 21 17 21 27 28 27 28 17 20 17 20 23 51 23 51 16 22 16 22 25 53 25 53 15 22 15 22 24 52 24 52 26 54 26 54 29 57 29 57 30 58 30 58 3 24 3 24 23 55 23 55 4 26 4 26 25 56 25 56 20 55 20 55 22 56 22 56 31 59 31 59 31 60 31 60 30 63 30 63 29 63 29 63</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="178">-176.4755 61.4958 -53.0568 -56.3266 -178.3553 67.0921 63.1339 -58.8948 -173.4474 -66.519 56.3805 171.0409 171.191 -65.9095 48.7509 54.5041 177.4035 -67.9361 -59.5208 64.0063 177.6815 60.8456 -175.6274 -61.9521 179.0443 -57.4287 56.2466 49.2429 169.522 -71.2592 -70.7979 49.4812 168.7 171.628 -68.0929 51.126 -97.6149 23.6158 138.5281 81.2593 -157.51 -42.5977 178.5314 -1.5317 -0.2957 179.6412 -178.2313 1.9659 0.607 -179.1958 162.5156 -19.914 18.4063 -164.0232 20.3893 -162.3981 158.5696 -24.2178 -174.3773 -55.4411 64.6021 -54.5858 64.3503 -175.6065 64.5172 -176.5467 -56.5034 179.2872 -63.0723 61.7624 58.7203 176.3609 -58.8045 -61.1198 56.5207 -178.6446 177.929 -64.2573 60.241 56.9682 174.7818 -60.7199 -62.3585 55.4551 179.9534 -175.8062 64.5152 -54.4866 63.4582 -56.2204 -175.2222 -53.8088 -173.4874 67.5108 -0.4153 179.9513 179.6479 0.0145 -89.1162 93.6746 90.8217 -86.3875 -0.2064 -179.9041 179.5966 -0.1011 -179.9799 0.0983 0.2217 -179.7001 0.7855 -179.3177 -179.5822 0.3146 179.7236 -0.2683 0.0963 -179.8956 -0.4765 179.6337 179.203 -0.6868 -0.1205 179.6259 -179.809 -0.0626 -0.4315 179.5353 179.46 -0.5732 -178.3938 1.7532 -1.1753 178.9717 178.3962 -0.8336 1.1826 -178.0472 177.4818 -0.121 -2.5932 179.804 0.2224 -179.9074 -179.5265 0.3437 176.8648 -0.3908 -3.1433 179.6011 0.1416 -179.783 -179.8259 0.2496 -177.7349 2.394 -0.0986 -179.9697 -177.0498 2.8752 0.2782 -179.7968 0.4437 -179.801 -179.7038 0.0516 -0.4583 179.8933 178.771 -0.8773 0.2837 179.9157 -179.4701 0.162 -0.2765 -179.9085 179.3695 -0.2625</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="178">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|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="189">0.00184 0.00240 0.00251 0.00364 0.00419 0.00495 0.00542 0.00580 0.00591 0.00674 0.00703 0.00749 0.00824 0.01052 0.01092 0.01349 0.01362 0.01484 0.01549 0.01620 0.01627 0.01644 0.01734 0.01771 0.01807 0.01873 0.01909 0.02023 0.02155 0.02188 0.02239 0.02304 0.02318 0.02389 0.02507 0.02542 0.02582 0.02725 0.02798 0.02818 0.02827 0.02864 0.02884 0.02995 0.03819 0.03900 0.03917 0.03978 0.04033 0.04059 0.04257 0.04384 0.04401 0.04448 0.04620 0.04718 0.04726 0.04926 0.04942 0.05708 0.05933 0.06121 0.07141 0.07348 0.07477 0.07677 0.08071 0.08279 0.10894 0.11461 0.11512 0.11523 0.11668 0.11943 0.11977 0.12000 0.12044 0.12210 0.12369 0.12390 0.12469 0.12535 0.12739 0.12846 0.12874 0.12910 0.13035 0.13341 0.14386 0.14489 0.14573 0.14718 0.14886 0.15479 0.16438 0.16645 0.16965 0.17576 0.17601 0.18095 0.18164 0.18545 0.18882 0.19155 0.19170 0.19295 0.19307 0.19359 0.19472 0.19760 0.20191 0.20757 0.21161 0.21592 0.22370 0.22625 0.23170 0.23642 0.23993 0.24766 0.25729 0.26717 0.27351 0.27730 0.28350 0.28514 0.29431 0.30111 0.30587 0.30951 0.32214 0.33331 0.33563 0.34188 0.34334 0.34352 0.34430 0.34458 0.34504 0.34597 0.34702 0.34782 0.34871 0.34955 0.35094 0.35193 0.35246 0.35307 0.35342 0.35493 0.35730 0.35783 0.36005 0.36099 0.36150 0.36261 0.36280 0.36316 0.36345 0.36392 0.36462 0.36696 0.36731 0.36784 0.36975 0.37528 0.37867 0.38827 0.40906 0.40995 0.41442 0.41660 0.43899 0.44192 0.46751 0.46963 0.47118 0.47447 0.47453 0.47788 0.47986 0.48590 0.49858 0.50784 0.50927 0.51774 0.52173 0.55306 0.67661</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 75.79 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">0.00000476 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="366">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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178</array>
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">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 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">5 5 5 6 6 7 10 10 13 23 23 61 25 25 64 1 1 1 8 8 32 1 1 1 11 11 34 1 1 1 12 12 36 5 5 5 10 10 38 1 1 1 40 40 41 2 2 2 8 8 43 6 6 6 45 45 46 7 7 7 48 48 49 2 2 15 2 2 16 13 13 17 14 14 17 15 15 16 13 13 27 14 14 23 16 16 24 15 15 25 17 17 26 3 3 19 20 20 23 4 4 21 22 22 25 18 18 29 18 18 30 27 27 31 28 28 31 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">6 7 9 7 9 9 13 14 14 61 62 62 64 65 65 8 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 10 38 39 38 39 39 40 41 42 41 42 42 8 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 15 18 18 16 19 19 17 21 21 17 20 20 16 22 22 27 28 28 23 51 51 24 52 52 25 53 53 26 54 54 19 24 24 23 55 55 21 26 26 25 56 56 29 57 57 30 58 58 31 59 59 31 60 60 30 63 63</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="120">108.9365 112.0674 110.5506 108.5628 109.5205 107.1519 119.3233 118.3284 122.3383 117.7628 118.2827 114.2415 116.7721 116.7004 113.0801 115.4683 105.9077 106.4624 110.036 110.7929 107.7919 116.0181 105.997 105.1901 110.3852 110.5042 108.3523 116.0453 105.9985 105.0671 110.855 110.8423 107.5228 108.7481 111.0718 111.3322 108.1778 109.7336 107.7206 109.5569 108.4131 109.2934 110.1858 109.9272 109.4376 111.7529 107.6295 107.8349 110.286 112.2764 106.8218 106.6261 112.9081 113.179 107.3431 107.1244 109.2976 106.8298 112.9956 113.0439 107.3384 107.2135 109.0779 121.1052 119.3501 119.5446 118.4741 120.8122 120.7134 118.9932 120.3598 120.646 120.0586 117.07 122.8707 119.0249 117.2789 123.6961 119.9754 120.1477 119.8182 120.853 121.6552 117.4917 122.2221 119.4 118.3774 120.9421 119.4893 119.5686 121.3842 120.2913 118.3245 121.3475 119.9869 118.6222 120.5188 120.0966 119.3845 122.2209 119.6691 118.0534 121.6933 119.4482 118.8585 119.8865 119.9044 120.2089 119.9082 120.0108 120.0765 120.2079 119.5653 120.2264 120.1862 119.5719 120.2409 119.9819 120.0013 120.0157</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="177">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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="177">6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 13 13 13 14 14 14 10 10 14 14 10 10 13 13 61 61 62 62 64 64 65 65 1 1 1 32 32 32 33 33 33 1 1 1 34 34 34 35 35 35 1 1 1 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 2 2 18 18 2 2 15 15 2 2 19 19 2 2 16 16 13 13 21 21 13 13 17 17 14 14 20 20 14 14 17 17 15 15 16 16 13 13 28 28 13 13 27 27 14 14 51 51 16 16 52 52 15 15 53 53 17 17 54 54 3 3 19 19 4 4 21 21 18 18 57 57 18 18 58 58 27 27 59 59 28 28 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="177">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="177">5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 23 23 23 23 25 25 25 25 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 17 17 17 17 21 21 21 21 17 17 17 17 20 20 20 20 22 22 22 22 27 27 27 27 28 28 28 28 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="177">8 32 33 8 32 33 8 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 40 41 42 40 41 42 40 41 42 8 43 44 8 43 44 15 18 15 18 16 19 16 19 19 24 19 24 21 26 21 26 10 38 39 10 38 39 10 38 39 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 2 43 44 2 43 44 2 43 44 17 21 17 21 27 28 27 28 17 20 17 20 23 51 23 51 16 22 16 22 25 53 25 53 15 22 15 22 24 52 24 52 26 54 26 54 29 57 29 57 30 58 30 58 3 24 3 24 23 55 23 55 4 26 4 26 25 56 25 56 20 55 20 55 22 56 22 56 31 59 31 59 31 60 31 60 30 63 30 63 29 63 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="177">-176.4755 61.4958 -53.0568 -56.3266 -178.3553 67.0921 63.1339 -58.8948 -173.4474 -66.519 56.3805 171.0409 171.191 -65.9095 48.7509 54.5041 177.4035 -67.9361 -59.5208 64.0063 177.6815 60.8456 -175.6274 -61.9521 179.0443 -57.4287 56.2466 49.2429 169.522 -71.2592 -70.7979 49.4812 168.7 171.628 -68.0929 51.126 -97.6149 23.6158 138.5281 81.2593 -157.51 -42.5977 178.5314 -1.5317 -0.2957 179.6412 -178.2313 1.9659 0.607 -179.1958 162.5156 -19.914 18.4063 -164.0232 20.3893 -162.3981 158.5696 -24.2178 -174.3773 -55.4411 64.6021 -54.5858 64.3503 -175.6065 64.5172 -176.5467 -56.5034 179.2872 -63.0723 61.7624 58.7203 176.3609 -58.8045 -61.1198 56.5207 -178.6446 177.929 -64.2573 60.241 56.9682 174.7818 -60.7199 -62.3585 55.4551 179.9534 -175.8062 64.5152 -54.4866 63.4582 -56.2204 -175.2222 -53.8088 -173.4874 67.5108 -0.4153 179.9513 179.6479 0.0145 -89.1162 93.6746 90.8217 -86.3875 -0.2064 -179.9041 179.5966 -0.1011 -179.9799 0.0983 0.2217 -179.7001 0.7855 -179.3177 -179.5822 0.3146 179.7236 -0.2683 0.0963 -179.8956 -0.4765 179.6337 179.203 -0.6868 -0.1205 179.6259 -179.809 -0.0626 -0.4315 179.5353 179.46 -0.5732 -178.3938 1.7532 -1.1753 178.9717 178.3962 -0.8336 1.1826 -178.0472 177.4818 -0.121 -2.5932 179.804 0.2224 -179.9074 -179.5265 0.3437 176.8648 -0.3908 -3.1433 179.6011 0.1416 -179.783 -179.8259 0.2496 -177.7349 2.394 -0.0986 -179.9697 -177.0498 2.8752 0.2782 -179.7968 0.4437 -179.801 -179.7038 0.0516 -0.4583 179.8933 178.771 -0.8773 0.2837 179.9157 -179.4701 0.162 -0.2765 -179.9085 179.3695</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="177">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="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">65</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">65</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">65</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">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1741923 0.1057660 0.0721767</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">-1268.14721915</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=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111111111111111</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">There are   198 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">195 vectors produced by pass  0 Test12= 5.82D-14 1.00D-09 XBig12= 7.44D+02 1.64D+01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">195 vectors produced by pass  1 Test12= 5.82D-14 1.00D-09 XBig12= 6.34D+01 9.45D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">195 vectors produced by pass  2 Test12= 5.82D-14 1.00D-09 XBig12= 7.50D-01 8.91D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">195 vectors produced by pass  3 Test12= 5.82D-14 1.00D-09 XBig12= 2.33D-03 4.90D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">195 vectors produced by pass  4 Test12= 5.82D-14 1.00D-09 XBig12= 3.41D-06 1.22D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  5 Test12= 5.82D-14 1.00D-09 XBig12= 3.40D-09 3.80D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">14 vectors produced by pass  6 Test12= 5.82D-14 1.00D-09 XBig12= 2.94D-12 1.45D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 5.82D-14 1.00D-09 XBig12= 2.78D-15 4.67D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass  8 Test12= 5.82D-14 1.00D-09 XBig12= 9.34D-16 1.53D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1111 with   198 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      463.94 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">PT20765.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-10-19T00:50:17.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="106">-10.27154 -10.26805 -10.26195 -10.26190 -10.26105 -10.25926 -10.25344 -10.25281 -10.23455 -10.23408 -10.23029 -10.22925 -10.22921 -10.21745 -10.21556 -10.21433 -10.21417 -10.21370 -10.21054 -10.20914 -10.20822 -10.20798 -10.20730 -10.20581 -10.20454 -10.20366 -1.03491 -1.03013 -0.94183 -0.93655 -0.88770 -0.88439 -0.85991 -0.83849 -0.81075 -0.80611 -0.79204 -0.78701 -0.78165 -0.76447 -0.76295 -0.75405 -0.73349 -0.71997 -0.68689 -0.67625 -0.66513 -0.65898 -0.64347 -0.62484 -0.62444 -0.61014 -0.60679 -0.58468 -0.57238 -0.56118 -0.54883 -0.53746 -0.53410 -0.52773 -0.52549 -0.52161 -0.51336 -0.50805 -0.49850 -0.49137 -0.48926 -0.47691 -0.47145 -0.46701 -0.46180 -0.45869 -0.45409 -0.44887 -0.44352 -0.44101 -0.43728 -0.43448 -0.43170 -0.42519 -0.42242 -0.42081 -0.41317 -0.41092 -0.40631 -0.40510 -0.39449 -0.38883 -0.38738 -0.38593 -0.38428 -0.38000 -0.37743 -0.37587 -0.36994 -0.36926 -0.36265 -0.35038 -0.34943 -0.32700 -0.29052 -0.27240 -0.27078 -0.26289 -0.24743 -0.20551</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="524">-0.10125 -0.04266 -0.03039 -0.02685 -0.02214 0.01200 0.03890 0.04206 0.04767 0.06659 0.07673 0.08316 0.08424 0.08770 0.08958 0.08971 0.09485 0.09715 0.10240 0.10962 0.11336 0.11875 0.12082 0.12531 0.12608 0.13126 0.13333 0.13996 0.14177 0.14346 0.14546 0.14946 0.15155 0.15821 0.16139 0.16321 0.16641 0.17457 0.17646 0.17846 0.18004 0.18557 0.18741 0.19156 0.19554 0.20469 0.20809 0.21611 0.21966 0.22492 0.22588 0.22956 0.23376 0.23624 0.24437 0.24831 0.25239 0.26785 0.27577 0.28413 0.29073 0.30027 0.30900 0.32226 0.32551 0.32752 0.34320 0.35683 0.36467 0.37162 0.39915 0.41738 0.43561 0.43789 0.44771 0.45864 0.46539 0.46764 0.47135 0.48129 0.48455 0.49285 0.49650 0.50065 0.50840 0.50993 0.51194 0.51690 0.51991 0.52475 0.53216 0.53408 0.53694 0.53852 0.54210 0.54482 0.55175 0.55447 0.56404 0.56682 0.57206 0.57335 0.57411 0.57486 0.58096 0.58593 0.58857 0.59174 0.59510 0.59553 0.59859 0.60261 0.60829 0.61300 0.61452 0.61768 0.62668 0.62964 0.63964 0.64546 0.65156 0.65547 0.65977 0.67558 0.67811 0.68190 0.68460 0.69570 0.70313 0.71475 0.72573 0.73649 0.74905 0.75165 0.76042 0.76280 0.76597 0.77655 0.78171 0.78940 0.79327 0.79620 0.80155 0.80387 0.81019 0.81187 0.81483 0.81858 0.82724 0.83028 0.83418 0.83712 0.84013 0.84431 0.84843 0.85063 0.85554 0.85928 0.86192 0.86527 0.86735 0.86939 0.87474 0.88105 0.88418 0.89022 0.89298 0.89645 0.90170 0.90596 0.90986 0.91260 0.91974 0.92443 0.93473 0.93644 0.94474 0.94812 0.95391 0.95706 0.97034 0.97505 0.97732 0.98374 0.98844 0.99513 1.00688 1.00884 1.01230 1.02503 1.03094 1.03990 1.04496 1.05937 1.06671 1.07636 1.08788 1.09783 1.11571 1.11853 1.12559 1.13806 1.15474 1.16293 1.16593 1.17457 1.17924 1.18958 1.19611 1.20227 1.21381 1.21987 1.23829 1.24061 1.24657 1.24912 1.26593 1.27927 1.28858 1.29218 1.30369 1.31129 1.31359 1.33995 1.35110 1.35575 1.36142 1.37535 1.37766 1.38186 1.38271 1.38714 1.39019 1.40036 1.40329 1.40733 1.42213 1.43032 1.43666 1.44631 1.45522 1.47839 1.48548 1.49843 1.52211 1.53827 1.54350 1.55495 1.56278 1.57589 1.58830 1.60264 1.61165 1.62253 1.63064 1.63562 1.64930 1.66694 1.67422 1.68419 1.68811 1.71402 1.72899 1.73074 1.73872 1.74934 1.75726 1.76523 1.77048 1.77397 1.78381 1.79329 1.80316 1.81699 1.82139 1.82570 1.82775 1.83216 1.83479 1.83910 1.84834 1.85002 1.85355 1.86027 1.86378 1.86693 1.87035 1.87406 1.87887 1.88882 1.89569 1.90073 1.91140 1.91266 1.91905 1.92693 1.93271 1.93797 1.94091 1.94891 1.95611 1.96268 1.96395 1.96659 1.97401 1.98611 1.99212 1.99666 2.01197 2.01804 2.02413 2.02707 2.03546 2.04094 2.04455 2.05123 2.05382 2.06567 2.07091 2.07870 2.08284 2.08891 2.09530 2.10037 2.10341 2.11007 2.13274 2.13960 2.14284 2.14629 2.14998 2.16171 2.17055 2.17376 2.18694 2.19380 2.19647 2.20190 2.21554 2.22317 2.22473 2.23315 2.24758 2.25101 2.25631 2.26064 2.27030 2.27528 2.28056 2.29127 2.29950 2.30262 2.31791 2.32237 2.32617 2.33298 2.33405 2.34197 2.35535 2.35749 2.36149 2.37031 2.37715 2.38656 2.38893 2.39244 2.39856 2.40685 2.41222 2.41825 2.41906 2.42133 2.42713 2.42903 2.43420 2.44811 2.45178 2.46422 2.47024 2.48210 2.49269 2.49518 2.50188 2.50606 2.51665 2.51939 2.52104 2.52516 2.53025 2.54180 2.55492 2.55653 2.56285 2.56786 2.58078 2.58157 2.58444 2.59590 2.60044 2.61547 2.61881 2.63296 2.63723 2.64274 2.65301 2.65525 2.65640 2.66617 2.67506 2.67989 2.69302 2.70129 2.70730 2.71349 2.71997 2.72840 2.74119 2.74921 2.75100 2.76618 2.76731 2.77938 2.78309 2.79286 2.80167 2.80978 2.81270 2.82627 2.82715 2.83438 2.84087 2.85368 2.86587 2.86758 2.87176 2.87781 2.88104 2.88364 2.91593 2.91680 2.93111 2.93736 2.94309 2.95690 2.97885 2.98448 2.99721 3.01334 3.04969 3.05403 3.08496 3.11257 3.14862 3.15941 3.17797 3.19580 3.19656 3.20390 3.21050 3.23057 3.23457 3.23790 3.26112 3.27873 3.28170 3.29008 3.29269 3.31632 3.32504 3.33713 3.33874 3.35642 3.38261 3.38559 3.39691 3.40380 3.43082 3.43491 3.44492 3.45763 3.46116 3.46786 3.48724 3.49129 3.51083 3.51898 3.52522 3.55569 3.55700 3.59519 3.71740 3.80708 3.87919 4.04711 4.05979 4.07465 4.10912 4.11670 4.12706 4.13125 4.13552 4.15426 4.16115 4.18627 4.27491 4.31083 4.31882 4.36456 4.37962 4.39539 4.40625 4.43096 4.45795 4.48761 4.50201 4.51273 4.55241 4.58836 4.61423 4.62460 4.75052 4.76705 4.85181 4.94052</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="65">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="65">N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="65">-0.421657 -0.590651 -0.669566 -0.673318 -0.064336 -0.066466 -0.069784 -0.223340 -0.200492 -0.101806 -0.359392 -0.360406 0.292831 0.316142 0.044438 0.035834 0.123620 -0.061917 -0.156003 -0.145656 -0.182283 -0.131060 0.297857 -0.114921 0.296760 -0.105854 -0.077808 -0.084424 -0.093147 -0.095515 -0.083862 0.177772 0.178528 0.173821 0.171475 0.170860 0.174036 0.154794 0.158294 0.179954 0.181851 0.177862 0.174370 0.173833 0.155825 0.148339 0.147288 0.157143 0.149905 0.146458 0.130156 0.128863 0.125952 0.129767 0.127007 0.130365 0.127843 0.128706 0.122127 0.121863 0.298849 0.297154 0.119756 0.292342 0.293023</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">2.00000</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.421657 -0.590651 -0.073562 -0.087953 0.291964 0.278831 0.275112 0.089747 0.339175 0.246397 0.092059 0.093101 0.292831 0.316142 0.044438 0.035834 0.123620 -0.061917 -0.025846 -0.016792 -0.056331 -0.001293 0.297857 0.012085 0.296760 0.024511 0.050035 0.044281 0.028979 0.026348 0.035893</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">2.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">487.759 -45.887 627.494 59.576 -14.728 276.560</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">551.540 -52.397 707.690 68.576 -15.699 339.300</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-5.3710 -0.0007 -0.0006 -0.0006 6.4782 8.0645 20.8961 21.7179 33.1486</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="189">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="189">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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