<?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-WATSON</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">23-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">64</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">64</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#B3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF(Conver=8)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,Solvent=Water)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt(Tight)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Nosymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Int=UltraFine</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="1" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="0.0905" y3="-0.7086" z3="-0.8957"/>
                  <atom elementType="O" id="a2" x3="0.8006" y3="2.7855" z3="-0.3780"/>
                  <atom elementType="O" id="a3" x3="-0.8604" y3="-1.9090" z3="-3.2377"/>
                  <atom elementType="O" id="a4" x3="-3.6153" y3="2.2837" z3="-1.6652"/>
                  <atom elementType="O" id="a5" x3="-3.9381" y3="-3.8621" z3="1.2243"/>
                  <atom elementType="N" id="a6" x3="2.3060" y3="-0.0424" z3="-0.3851"/>
                  <atom elementType="N" id="a7" x3="-1.7732" y3="1.7838" z3="-0.3488"/>
                  <atom elementType="N" id="a8" x3="4.1830" y3="-0.9808" z3="-1.1376"/>
                  <atom elementType="N" id="a9" x3="3.1493" y3="1.0177" z3="1.6312"/>
                  <atom elementType="N" id="a10" x3="-4.1669" y3="3.9488" z3="0.6690"/>
                  <atom elementType="N" id="a11" x3="6.8138" y3="-0.6868" z3="0.3583"/>
                  <atom elementType="N" id="a12" x3="5.5379" y3="0.6065" z3="1.9161"/>
                  <atom elementType="C" id="a13" x3="-0.9047" y3="1.3947" z3="-1.4380"/>
                  <atom elementType="C" id="a14" x3="0.5650" y3="1.6026" z3="-1.1143"/>
                  <atom elementType="C" id="a15" x3="-0.9776" y3="-0.1149" z3="-1.6650"/>
                  <atom elementType="C" id="a16" x3="0.8970" y3="0.3409" z3="-0.3306"/>
                  <atom elementType="C" id="a17" x3="-0.7884" y3="-0.4986" z3="-3.1270"/>
                  <atom elementType="C" id="a18" x3="3.2794" y3="0.2838" z3="0.5158"/>
                  <atom elementType="C" id="a19" x3="-3.0767" y3="2.2019" z3="-0.5623"/>
                  <atom elementType="C" id="a20" x3="2.8973" y3="-0.8026" z3="-1.3591"/>
                  <atom elementType="C" id="a21" x3="-3.8034" y3="2.5330" z3="0.7377"/>
                  <atom elementType="C" id="a22" x3="4.4353" y3="-0.3070" z3="0.0310"/>
                  <atom elementType="C" id="a23" x3="-5.0683" y3="1.6751" z3="0.8876"/>
                  <atom elementType="C" id="a24" x3="5.5955" y3="-0.1243" z3="0.7767"/>
                  <atom elementType="C" id="a25" x3="-4.7670" y3="0.1975" z3="0.9770"/>
                  <atom elementType="C" id="a26" x3="4.3361" y3="1.1244" z3="2.2674"/>
                  <atom elementType="C" id="a27" x3="-4.7092" y3="-0.5746" z3="-0.1833"/>
                  <atom elementType="C" id="a28" x3="-4.5461" y3="-0.3947" z3="2.2205"/>
                  <atom elementType="C" id="a29" x3="6.8853" y3="-1.4704" z3="-0.8617"/>
                  <atom elementType="C" id="a30" x3="8.0257" y3="-0.4827" z3="1.1313"/>
                  <atom elementType="C" id="a31" x3="-4.4309" y3="-1.9388" z3="-0.1002"/>
                  <atom elementType="C" id="a32" x3="-4.2677" y3="-1.7590" z3="2.3036"/>
                  <atom elementType="C" id="a33" x3="-4.2101" y3="-2.5310" z3="1.1433"/>
                  <atom elementType="C" id="a34" x3="-3.8937" y3="-4.5915" z3="-0.0012"/>
                  <atom elementType="H" id="a35" x3="0.76183" y3="2.59085" z3="0.56126"/>
                  <atom elementType="H" id="a36" x3="-0.88027" y3="-2.29824" z3="-2.36038"/>
                  <atom elementType="H" id="a37" x3="-1.45337" y3="1.76248" z3="0.60899"/>
                  <atom elementType="H" id="a38" x3="-4.26165" y3="4.31783" z3="1.60438"/>
                  <atom elementType="H" id="a39" x3="-3.44622" y3="4.45796" z3="0.1776"/>
                  <atom elementType="H" id="a40" x3="-5.04373" y3="4.0478" z3="0.1776"/>
                  <atom elementType="H" id="a41" x3="-1.26757" y3="2.02154" z3="-2.25256"/>
                  <atom elementType="H" id="a42" x3="1.20957" y3="1.80745" z3="-1.96909"/>
                  <atom elementType="H" id="a43" x3="-1.94004" y3="-0.49996" z3="-1.32805"/>
                  <atom elementType="H" id="a44" x3="0.69215" y3="0.47047" z3="0.73211"/>
                  <atom elementType="H" id="a45" x3="0.22681" y3="-0.23099" z3="-3.41996"/>
                  <atom elementType="H" id="a46" x3="-1.6378" y3="-0.11446" z3="-3.69185"/>
                  <atom elementType="H" id="a47" x3="2.39272" y3="-1.22551" z3="-2.2278"/>
                  <atom elementType="H" id="a48" x3="-3.16225" y3="2.37174" z3="1.60432"/>
                  <atom elementType="H" id="a49" x3="-5.51082" y3="1.94535" z3="1.84637"/>
                  <atom elementType="H" id="a50" x3="-5.63867" y3="1.80563" z3="-0.03204"/>
                  <atom elementType="H" id="a51" x3="4.32211" y3="1.70701" z3="3.18852"/>
                  <atom elementType="H" id="a52" x3="-4.88152" y3="-0.11186" z3="-1.15504"/>
                  <atom elementType="H" id="a53" x3="-4.59103" y3="0.2086" z3="3.1272"/>
                  <atom elementType="H" id="a54" x3="6.87074" y3="-2.53162" z3="-0.61329"/>
                  <atom elementType="H" id="a55" x3="6.03096" y3="-1.23397" z3="-1.49598"/>
                  <atom elementType="H" id="a56" x3="7.80788" y3="-1.23397" z3="-1.39184"/>
                  <atom elementType="H" id="a57" x3="7.78943" y3="-0.52249" z3="2.19464"/>
                  <atom elementType="H" id="a58" x3="8.74656" y3="-1.26381" z3="0.8898"/>
                  <atom elementType="H" id="a59" x3="8.45096" y3="0.49143" z3="0.8898"/>
                  <atom elementType="H" id="a60" x3="-4.38597" y3="-2.54204" z3="-1.00694"/>
                  <atom elementType="H" id="a61" x3="-4.09516" y3="-2.22185" z3="3.27525"/>
                  <atom elementType="H" id="a62" x3="-3.90141" y3="-5.66047" z3="0.21173"/>
                  <atom elementType="H" id="a63" x3="-4.76228" y3="-4.33562" z3="-0.60799"/>
                  <atom elementType="H" id="a64" x3="-2.98349" y3="-4.33562" z3="-0.54354"/>
               </atomArray>
               <bondArray/>
               <formula concise="C22H30N7O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">442.2792999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/22C.7N.5O.30H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;6;7;8;9;10;11;12;1;2;3;4;5;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/rA:64nO0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0905,-.7086,-.8957;.8006,2.7855,-.378;-.8604,-1.909,-3.2377;-3.6153,2.2837,-1.6652;-3.9381,-3.8621,1.2243;2.306,-.0424,-.3851;-1.7732,1.7838,-.3488;4.183,-.9808,-1.1376;3.1493,1.0177,1.6312;-4.1669,3.9488,.669;6.8138,-.6868,.3583;5.5379,.6065,1.9161;-.9047,1.3947,-1.438;.565,1.6026,-1.1143;-.9776,-.1149,-1.665;.897,.3409,-.3306;-.7884,-.4986,-3.127;3.2794,.2838,.5158;-3.0767,2.2019,-.5623;2.8973,-.8026,-1.3591;-3.8034,2.533,.7377;4.4353,-.307,.031;-5.0683,1.6751,.8876;5.5955,-.1243,.7767;-4.767,.1975,.977;4.3361,1.1244,2.2674;-4.7092,-.5746,-.1833;-4.5461,-.3947,2.2205;6.8853,-1.4704,-.8617;8.0257,-.4827,1.1313;-4.4309,-1.9388,-.1002;-4.2677,-1.759,2.3036;-4.2101,-2.531,1.1433;-3.8937,-4.5915,-.0012;.7618,2.5909,.5613;-.8803,-2.2982,-2.3604;-1.4534,1.7625,.609;-4.2617,4.3178,1.6044;-3.4462,4.458,.1776;-5.0437,4.0478,.1776;-1.2676,2.0215,-2.2526;1.2096,1.8075,-1.9691;-1.94,-.5,-1.328;.6922,.4705,.7321;.2268,-.231,-3.42;-1.6378,-.1145,-3.6919;2.3927,-1.2255,-2.2278;-3.1622,2.3717,1.6043;-5.5108,1.9453,1.8464;-5.6387,1.8056,-.032;4.3221,1.707,3.1885;-4.8815,-.1119,-1.155;-4.591,.2086,3.1272;6.8707,-2.5316,-.6133;6.031,-1.234,-1.496;7.8079,-1.234,-1.3918;7.7894,-.5225,2.1946;8.7466,-1.2638,.8898;8.451,.4914,.8898;-4.386,-2.542,-1.0069;-4.0952,-2.2218,3.2753;-3.9014,-5.6605,.2117;-4.7623,-4.3356,-.608;-2.9835,-4.3356,-.5435;</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=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=64Gb</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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 19 20 21 21 22 23 23 23 25 25 26 27 27 28 28 29 29 29 30 30 30 31 31 32 32 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">15 16 14 35 17 36 19 33 34 16 18 20 13 19 37 20 22 18 26 21 38 39 40 24 29 30 24 26 14 15 41 16 42 17 43 44 45 46 22 21 47 23 48 24 25 49 50 27 28 51 31 52 32 53 54 55 56 57 58 59 33 60 33 61 62 63 64</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="67">1.444 1.4392 1.4131 0.96 1.4166 0.96 1.2301 1.361 1.4268 1.4612 1.3658 1.3698 1.4464 1.3855 1.01 1.3168 1.3723 1.3415 1.3508 1.4633 1.01 1.01 1.01 1.4056 1.4517 1.4519 1.3549 1.355 1.5192 1.5283 1.09 1.5219 1.09 1.5233 1.09 1.09 1.09 1.09 1.3857 1.5257 1.09 1.5357 1.09 1.3912 1.5107 1.09 1.09 1.3949 1.3949 1.09 1.3948 1.09 1.3949 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.3949 1.09 1.3948 1.09 1.09 1.09 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="118">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">15 14 17 33 16 16 18 13 13 19 20 18 21 21 21 38 38 39 24 24 29 24 7 7 7 14 14 15 2 2 2 13 13 16 1 1 1 13 13 17 1 1 1 6 6 14 3 3 3 15 15 45 6 6 9 4 4 7 6 6 8 10 10 10 19 19 23 8 8 18 21 21 21 25 25 49 11 11 12 23 23 27 9 9 12 25 25 31 25 25 32 11 11 11 54 54 55 11 11 11 57 57 58 27 27 33 28 28 33 5 5 31 5 5 5 62 62 63</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 2 3 5 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">16 35 36 34 18 20 20 19 37 37 22 26 38 39 40 39 40 40 29 30 30 26 14 15 41 15 41 41 13 16 42 16 42 42 13 17 43 17 43 43 6 14 44 14 44 44 15 45 46 45 46 46 9 22 22 7 21 21 8 47 47 19 23 48 23 48 48 18 24 24 25 49 50 49 50 50 12 22 22 27 28 28 12 51 51 31 52 52 32 53 53 54 55 56 55 56 56 57 58 59 58 59 59 33 60 60 33 61 61 31 32 32 62 63 64 63 64 64</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="118">108.8974 109.471 109.471 117.0693 126.8665 126.0408 107.0927 122.0106 121.218 116.7715 104.8512 110.4633 109.4712 109.4715 109.471 109.4714 109.4711 109.4712 120.5869 120.5808 118.8293 117.5107 112.5583 110.4218 102.0139 102.2961 113.7399 116.1781 112.7594 112.9095 98.7835 101.9643 115.512 115.5069 106.9599 108.414 110.0709 112.6704 110.1906 108.5041 109.5377 106.2665 111.3578 114.117 104.4044 111.2538 108.6313 105.7108 105.7109 108.1674 108.1676 119.9996 127.5864 105.1825 127.2311 124.7626 122.7502 112.4774 112.1478 125.6061 122.2461 106.7552 109.9054 109.0613 110.7476 111.4184 108.9188 110.7258 132.3941 116.8801 112.8243 106.3641 106.3645 105.7493 105.7494 119.9999 120.2011 120.7112 119.0876 120.0291 119.9731 119.9978 128.8272 115.4014 115.7714 120.0058 120.0018 119.9924 119.9964 120.0024 120.0013 109.4714 109.4714 109.4714 109.4707 109.4709 109.4715 109.4711 109.4712 109.4714 109.4713 109.4713 109.471 119.9958 119.9975 120.0067 120.0008 120.0012 119.998 119.9936 120.003 120.0034 109.4714 109.4713 109.4712 109.4713 109.471 109.4711</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="167">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="167">16 16 16 15 15 15 35 35 35 36 36 36 34 34 33 33 33 18 18 18 20 20 20 16 16 20 20 16 16 18 18 19 19 19 37 37 37 13 13 37 37 22 22 20 20 26 26 18 18 38 38 38 39 39 39 40 40 40 29 29 30 30 24 24 24 30 30 30 24 24 24 29 29 29 26 26 24 24 7 7 7 15 15 15 41 41 41 7 7 7 14 14 14 41 41 41 2 2 2 13 13 13 42 42 42 1 1 1 13 13 13 43 43 43 6 6 9 9 4 4 4 7 7 7 10 10 10 19 19 19 48 48 48 8 8 18 18 21 21 49 49 50 50 23 23 28 28 23 23 27 27 25 25 52 52 25 25 53 53 27 27 60 60 28 28 61 61</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="167">1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="167">15 15 15 16 16 16 14 14 14 17 17 17 33 33 34 34 34 16 16 16 16 16 16 18 18 18 18 20 20 20 20 13 13 13 13 13 13 19 19 19 19 20 20 22 22 18 18 26 26 21 21 21 21 21 21 21 21 21 24 24 24 24 29 29 29 29 29 29 30 30 30 30 30 30 24 24 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 27 27 28 28 28 28 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="167">13 17 43 6 14 44 13 16 42 15 45 46 31 32 62 63 64 1 14 44 1 14 44 9 22 9 22 8 47 8 47 14 15 41 14 15 41 4 21 4 21 6 47 18 24 6 22 12 51 19 23 48 19 23 48 19 23 48 12 22 12 22 54 55 56 54 55 56 57 58 59 57 58 59 11 22 9 51 2 16 42 2 16 42 2 16 42 1 17 43 1 17 43 1 17 43 1 6 44 1 6 44 1 6 44 3 45 46 3 45 46 3 45 46 8 24 8 24 10 23 48 10 23 48 25 49 50 25 49 50 25 49 50 11 12 11 12 27 28 27 28 27 28 31 52 31 52 32 53 32 53 33 60 33 60 33 61 33 61 5 32 5 32 5 31 5 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="167">-6.0971 115.654 -125.8061 -140.999 -17.2752 104.0278 90.8369 -24.0833 -146.6541 -8.3057 107.5842 -124.1959 0.0132 -179.9692 -166.8969 -46.8966 73.1033 -146.9377 94.0821 -27.5888 33.0441 -85.9361 152.393 0.0306 -179.9727 -179.9541 0.0427 179.9749 -0.0253 -0.0403 179.9595 153.1034 -93.2721 30.8202 -26.8964 86.7281 -149.1796 -0.0061 178.873 179.9937 -1.1272 0.0191 -179.9807 0.0092 179.9848 179.9917 -0.0043 0.0165 -179.9833 -154.8216 85.0141 -34.3231 -34.8213 -154.9856 85.6772 85.1787 -34.9856 -154.3228 -179.9502 -0.0002 -0.5954 179.3546 -99.9748 20.0249 140.0254 80.6593 -159.3411 -39.3405 38.7248 158.7249 -81.2753 -141.9092 -21.9092 98.0907 179.9345 -0.0164 -0.0065 179.9933 -38.5646 82.7958 -151.1275 -157.0707 -35.7103 90.3664 76.8347 -161.8048 -35.7281 -93.3115 147.6576 26.3204 26.6962 -92.3347 146.3281 151.1874 32.1565 -89.1806 154.6976 -84.4842 33.3279 33.4411 154.2593 -87.9286 -92.639 28.1793 145.9913 61.3516 -52.9403 175.6437 179.5322 65.2403 -66.1758 -58.1761 -172.468 56.116 -0.033 179.9873 179.9638 -0.016 -62.5571 57.0645 178.466 118.5378 -121.8406 -0.4392 -179.5082 -64.0088 64.9922 62.7795 178.2788 -52.7202 -60.0839 55.4154 -175.5835 0.1011 -179.9483 -179.9245 0.0261 -89.9831 89.9961 154.1496 -25.8712 25.8847 -154.1361 179.9964 -0.0033 0.0172 -179.9824 -179.9927 0.0073 -0.0135 179.9865 -0.0126 179.9874 179.9871 -0.0129 0.0052 -179.9946 -179.9948 0.0054 -179.9782 0.0043 0.0218 -179.9957 179.9819 -0.0005 -0.0183 179.9993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="167">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">64</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 63 out of a maximum of 362</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="186">0.00016 0.00037 0.00091 0.00098 0.00207 0.00273 0.00334 0.00408 0.00452 0.00598 0.00642 0.00664 0.00907 0.01081 0.01237 0.01387 0.01540 0.01573 0.01876 0.01965 0.02093 0.02136 0.02153 0.02157 0.02158 0.02160 0.02167 0.02173 0.02197 0.02206 0.02294 0.02352 0.02453 0.02534 0.03016 0.03323 0.03630 0.03792 0.04044 0.04161 0.04344 0.04666 0.04870 0.04999 0.05194 0.05325 0.05391 0.05437 0.05566 0.05590 0.05773 0.05920 0.05998 0.06155 0.06240 0.06408 0.07029 0.07198 0.07471 0.07599 0.07643 0.07688 0.08180 0.09041 0.09513 0.10177 0.10619 0.11285 0.11723 0.13025 0.13903 0.14611 0.15422 0.15513 0.15653 0.15756 0.15846 0.15916 0.15950 0.15987 0.15998 0.15998 0.16001 0.16010 0.16033 0.16040 0.16058 0.16116 0.16130 0.16238 0.16462 0.16666 0.16882 0.17988 0.18691 0.19552 0.20187 0.20287 0.21779 0.21966 0.22023 0.22860 0.23020 0.23582 0.23850 0.24000 0.24280 0.24839 0.24933 0.25020 0.25062 0.25188 0.25944 0.26769 0.27095 0.28290 0.28880 0.29143 0.30259 0.30735 0.31723 0.32089 0.33528 0.34182 0.34523 0.34624 0.34676 0.34746 0.34752 0.34779 0.34782 0.34796 0.34809 0.34811 0.34813 0.34815 0.34818 0.34825 0.34831 0.34834 0.34842 0.34853 0.34888 0.34906 0.34973 0.35020 0.35211 0.35452 0.35706 0.36169 0.37784 0.38101 0.38265 0.38771 0.39365 0.40060 0.41536 0.42145 0.42616 0.42789 0.43764 0.44279 0.45451 0.45711 0.46021 0.46049 0.46137 0.46445 0.46504 0.46559 0.47144 0.48775 0.49506 0.50159 0.50562 0.52181 0.52987 0.54238 0.55434 0.55790 0.56306 0.57688 0.60113 0.68949 0.72555 0.91720</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-8.29013492e-13</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
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                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.446906e-12</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</scalar>
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                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="166">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="166">16 16 16 15 15 15 35 35 35 36 36 36 34 34 33 33 33 18 18 18 20 20 20 16 16 20 20 16 16 18 18 19 19 19 37 37 37 13 13 37 37 22 22 20 20 26 26 18 18 38 38 38 39 39 39 40 40 40 29 29 30 30 24 24 24 30 30 30 24 24 24 29 29 29 26 26 24 24 7 7 7 15 15 15 41 41 41 7 7 7 14 14 14 41 41 41 2 2 2 13 13 13 42 42 42 1 1 1 13 13 13 43 43 43 6 6 9 9 4 4 4 7 7 7 10 10 10 19 19 19 48 48 48 8 8 18 18 21 21 49 49 50 50 23 23 28 28 23 23 27 27 25 25 52 52 25 25 53 53 27 27 60 60 28 28 61</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="166">1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="166">15 15 15 16 16 16 14 14 14 17 17 17 33 33 34 34 34 16 16 16 16 16 16 18 18 18 18 20 20 20 20 13 13 13 13 13 13 19 19 19 19 20 20 22 22 18 18 26 26 21 21 21 21 21 21 21 21 21 24 24 24 24 29 29 29 29 29 29 30 30 30 30 30 30 24 24 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 27 27 28 28 28 28 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="166">13 17 43 6 14 44 13 16 42 15 45 46 31 32 62 63 64 1 14 44 1 14 44 9 22 9 22 8 47 8 47 14 15 41 14 15 41 4 21 4 21 6 47 18 24 6 22 12 51 19 23 48 19 23 48 19 23 48 12 22 12 22 54 55 56 54 55 56 57 58 59 57 58 59 11 22 9 51 2 16 42 2 16 42 2 16 42 1 17 43 1 17 43 1 17 43 1 6 44 1 6 44 1 6 44 3 45 46 3 45 46 3 45 46 8 24 8 24 10 23 48 10 23 48 25 49 50 25 49 50 25 49 50 11 12 11 12 27 28 27 28 27 28 31 52 31 52 32 53 32 53 33 60 33 60 33 61 33 61 5 32 5 32 5 31 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="166">21.1104 143.8458 -97.6897 -158.7242 -36.773 81.9702 168.335 53.8303 -69.738 -60.7594 61.9537 -179.524 1.2574 -179.133 179.5623 -61.6295 60.774 170.6369 54.4038 -68.1023 -16.5849 -132.818 104.6759 -6.0656 174.5861 179.8626 0.5144 -174.6012 5.7753 -0.6941 179.6824 178.9964 -65.8761 57.8025 8.438 123.5655 -112.7559 4.3072 -176.876 174.2999 -6.8834 0.5523 -179.8453 -0.2 179.9869 -179.5276 -0.3152 0.0137 179.938 142.476 20.7925 -99.5211 -95.0813 143.2351 22.9215 22.0773 -99.6062 140.0802 -179.7817 0.2824 0.0245 -179.9114 -120.9509 -0.1267 120.6866 59.2301 -179.9458 -59.1325 0.5644 121.1667 -120.0443 -179.6123 -59.01 59.779 179.7728 -0.2857 0.2871 -179.6372 -24.3407 97.9958 -148.3938 -145.4392 -23.1027 90.5077 95.4685 -142.195 -28.5847 -114.8971 126.7959 2.629 3.0285 -115.2785 120.5546 122.4177 4.1106 -120.0563 156.694 -85.53 36.4822 36.7861 154.5621 -83.4256 -77.3878 40.3882 162.4004 58.1396 -65.8465 176.2086 176.0129 52.0268 -65.9181 -59.4802 176.5337 58.5888 -0.2084 179.643 -179.5517 0.2997 -19.1923 99.8761 -134.7678 161.9237 -79.0078 46.3483 -175.7187 -54.5462 61.1621 68.7146 -170.1129 -54.4045 -57.0527 64.1198 179.8281 -0.2349 179.8287 179.9608 0.0243 -109.0523 71.5353 131.2062 -48.2063 13.274 -166.1385 -179.7431 -0.0992 -0.3144 179.3295 -179.9048 0.6724 0.6651 -178.7577 -0.2673 179.3463 -179.9143 -0.3007 -0.4321 -179.9023 178.997 -0.4733 -179.8952 0.5086 0.4984 -179.0979 -179.7972 -0.1657 -0.3149</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="166">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="0.0905" y3="-0.7086" z3="-0.8957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="0.8006" y3="2.7855" z3="-0.3780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-0.8604" y3="-1.9090" z3="-3.2377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="-3.6153" y3="2.2837" z3="-1.6652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-3.9381" y3="-3.8621" z3="1.2243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="2.3060" y3="-0.0424" z3="-0.3851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-1.7732" y3="1.7838" z3="-0.3488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="4.1830" y3="-0.9808" z3="-1.1376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="3.1493" y3="1.0177" z3="1.6312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="-4.1669" y3="3.9488" z3="0.6690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="6.8138" y3="-0.6868" z3="0.3583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="5.5379" y3="0.6065" z3="1.9161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-0.9047" y3="1.3947" z3="-1.4380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="0.5650" y3="1.6026" z3="-1.1143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-0.9776" y3="-0.1149" z3="-1.6650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="0.8970" y3="0.3409" z3="-0.3306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-0.7884" y3="-0.4986" z3="-3.1270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.2794" y3="0.2838" z3="0.5158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-3.0767" y3="2.2019" z3="-0.5623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="2.8973" y3="-0.8026" z3="-1.3591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-3.8034" y3="2.5330" z3="0.7377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="4.4353" y3="-0.3070" z3="0.0310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-5.0683" y3="1.6751" z3="0.8876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="5.5955" y3="-0.1243" z3="0.7767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.7670" y3="0.1975" z3="0.9770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="4.3361" y3="1.1244" z3="2.2674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="-4.7092" y3="-0.5746" z3="-0.1833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a28" x3="-4.5461" y3="-0.3947" z3="2.2205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a29" x3="6.8853" y3="-1.4704" z3="-0.8617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a30" x3="8.0257" y3="-0.4827" z3="1.1313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a31" x3="-4.4309" y3="-1.9388" z3="-0.1002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a32" x3="-4.2677" y3="-1.7590" z3="2.3036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a33" x3="-4.2101" y3="-2.5310" z3="1.1433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a34" x3="-3.8937" y3="-4.5915" z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="0.76183" y3="2.59085" z3="0.56126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-0.88027" y3="-2.29824" z3="-2.36038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-1.45337" y3="1.76248" z3="0.60899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.26165" y3="4.31783" z3="1.60438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="-3.44622" y3="4.45796" z3="0.1776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-5.04373" y3="4.0478" z3="0.1776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-1.26757" y3="2.02154" z3="-2.25256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="1.20957" y3="1.80745" z3="-1.96909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-1.94004" y3="-0.49996" z3="-1.32805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="0.69215" y3="0.47047" z3="0.73211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="0.22681" y3="-0.23099" z3="-3.41996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-1.6378" y3="-0.11446" z3="-3.69185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="2.39272" y3="-1.22551" z3="-2.2278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a48" x3="-3.16225" y3="2.37174" z3="1.60432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a49" x3="-5.51082" y3="1.94535" z3="1.84637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a50" x3="-5.63867" y3="1.80563" z3="-0.03204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a51" x3="4.32211" y3="1.70701" z3="3.18852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a52" x3="-4.88152" y3="-0.11186" z3="-1.15504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a53" x3="-4.59103" y3="0.2086" z3="3.1272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a54" x3="6.87074" y3="-2.53162" z3="-0.61329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a56" x3="7.80788" y3="-1.23397" z3="-1.39184">
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                           <atom elementType="H" id="a57" x3="7.78943" y3="-0.52249" z3="2.19464">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a58" x3="8.74656" y3="-1.26381" z3="0.8898">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C22H30N7O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">442.2792999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/22C.7N.5O.30H">
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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a31" x3="-4.452885" y3="-1.919838" z3="-0.099005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a32" x3="-4.321346" y3="-1.74931" z3="2.308342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a33" x3="-4.246624" y3="-2.527184" z3="1.149687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a34" x3="-3.899679" y3="-4.726259" z3="0.183672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a35" x3="0.806166" y3="2.574388" z3="0.591086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a36" x3="-0.896892" y3="-2.272874" z3="-2.546254">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a37" x3="-1.456979" y3="1.762921" z3="0.623828">
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                           <atom elementType="H" id="a38" x3="-4.320734" y3="4.37896" z3="1.670218">
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                           <atom elementType="H" id="a40" x3="-5.073568" y3="4.134111" z3="0.219888">
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                           <atom elementType="H" id="a41" x3="-1.302273" y3="2.076079" z3="-2.258114">
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                           <atom elementType="H" id="a42" x3="1.162402" y3="1.826816" z3="-2.007824">
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                           <atom elementType="H" id="a43" x3="-1.972302" y3="-0.474653" z3="-1.392753">
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                           <atom elementType="H" id="a61" x3="-4.161766" y3="-2.21508" z3="3.278121">
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                           <atom elementType="H" id="a63" x3="-4.77282" y3="-4.603191" z3="-0.459069">
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                           <atom elementType="H" id="a64" x3="-2.991235" y3="-4.532803" z3="-0.393307">
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C22H30N7O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">442.2792999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/22C.7N.5O.30H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1859134 0.0577662 0.0532461</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="N" id="a6" x3="2.324259" y3="-0.083982" z3="-0.527686">
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                           <atom elementType="N" id="a7" x3="-1.799088" y3="1.814644" z3="-0.286332">
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                           <atom elementType="N" id="a8" x3="4.207583" y3="-0.985427" z3="-1.376038">
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                           <atom elementType="H" id="a43" x3="-1.890709" y3="-0.494217" z3="-1.448044">
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                           <atom elementType="H" id="a44" x3="0.745109" y3="0.358842" z3="0.694544">
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                           <atom elementType="H" id="a45" x3="0.196057" y3="0.122109" z3="-3.599375">
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                           <atom elementType="H" id="a46" x3="-1.585624" y3="0.130434" z3="-3.806951">
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                           <atom elementType="H" id="a47" x3="2.36187" y3="-1.10749" z3="-2.41774">
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                           <atom elementType="H" id="a48" x3="-3.327932" y3="2.433552" z3="1.664092">
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                           <atom elementType="H" id="a61" x3="-4.308799" y3="-2.174461" z3="3.329201">
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                           <atom elementType="H" id="a63" x3="-4.806938" y3="-4.753545" z3="-0.251953">
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                           <atom elementType="H" id="a64" x3="-3.023225" y3="-4.605386" z3="-0.214605">
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C22H30N7O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">442.2792999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/22C.7N.5O.30H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1833159 0.0569360 0.0527024</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                              </property>
                           </atom>
                           <atom elementType="H" id="a58" x3="8.749728" y3="-1.237915" z3="1.079933">
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                              </property>
                           </atom>
                           <atom elementType="H" id="a59" x3="8.397519" y3="0.500036" z3="1.216536">
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                           <atom elementType="H" id="a63" x3="-4.805183" y3="-4.697432" z3="-0.205924">
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                           <atom elementType="H" id="a64" x3="-3.034525" y3="-4.473746" z3="-0.302138">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C22H30N7O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">442.2792999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/22C.7N.5O.30H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1842152 0.0574283 0.0533334</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                           <atom elementType="O" id="a2" x3="0.890127" y3="2.623889" z3="-0.11588">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O" id="a4" x3="-3.524865" y3="2.590674" z3="-1.625077">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O" id="a5" x3="-3.789212" y3="-3.779693" z3="1.572004">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a6" x3="2.2521" y3="-0.218058" z3="-0.571443">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a7" x3="-1.84785" y3="1.76815" z3="-0.299054">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a8" x3="4.167968" y3="-1.053858" z3="-1.386086">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a17" x3="-0.797394" y3="-0.153879" z3="-3.371027">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a18" x3="3.21991" y3="0.052405" z3="0.372834">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C22H30N7O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">442.2792999999997</scalar>
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                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/22C.7N.5O.30H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;6;7;8;9;10;11;12;1;2;3;4;5;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/rA:64nO0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0114,.3415,-2.4563;.0463,1.7917,.8264;-.8751,1.1497,-5.0007;-3.6921,2.8736,-1.9611;-1.3478,-2.6427,2.8559;1.7185,-.2739,-1.0456;-2.1862,2.0788,-.4501;3.5764,-1.3892,-1.6436;2.2322,.1782,1.2897;-5.6254,3.222,-.3133;5.8351,-1.8506,.5586;4.3692,-.6971,1.9419;-1.0243,2.2091,-1.3224;.2282,1.7032,-.5623;-1.0923,1.3003,-2.5802;.3605,.2606,-1.103;-.8937,2.0398,-3.896;2.5113,-.337,.0775;-3.409,2.4559,-.8288;2.4122,-.9318,-2.0401;-4.5339,2.3299,.2223;3.6668,-1.0304,-.3047;-5.0711,.8865,.3851;4.6529,-1.212,.7147;-4.0758,-.0647,1.0155;3.2245,-.0539,2.1574;-3.4642,-1.0718,.264;-3.7492,.0327,2.3796;6.2766,-2.4479,-.6975;6.7836,-1.9908,1.6597;-2.5477,-1.9596,.8354;-2.8356,-.8356,2.9626;-2.2249,-1.8397,2.1933;-.6821,-3.6694,2.1213;.7903,1.2829,1.2397;-.1312,.5467,-4.8593;-1.9833,1.8238,.5118;-6.5634,2.846,-.1575;-5.592,4.1613,.09;-5.435,3.3042,-1.3329;-.9135,3.2591,-1.61;1.1016,2.2736,-.906;-2.04,.7524,-2.6035;-.3053,-.408,-.5361;.029,2.6373,-3.8423;-1.7365,2.7207,-4.0413;2.0011,-1.0301,-3.033;-4.2198,2.7307,1.1867;-5.9698,.9462,1.0106;-5.3804,.5135,-.5963;3.0774,.3324,3.1635;-3.706,-1.1775,-.79;-4.2213,.7914,2.9985;6.4562,-3.5198,-.5525;5.5305,-2.3099,-1.475;7.2198,-1.9864,-1.0132;6.3796,-1.5285,2.5556;6.9765,-3.0531,1.8479;7.7329,-1.5116,1.3941;-2.104,-2.7329,.2204;-2.5856,-.7603,4.0157;-.0331,-4.1753,2.8362;-1.3944,-4.3903,1.7047;-.074,-3.2501,1.3117;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1841354 0.0757215 0.0615478</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="64">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="64">8 8 8 8 8 7 7 7 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 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">0.008035914 0.011286953 0.011028165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002920946 0.007313307 0.005529453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002689618 -0.015280338 -0.010429193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002157210 0.003180456 0.007314310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000136212 -0.007102153 0.013925996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025800468 -0.003278811 -0.010818683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026075328 0.012929157 0.006155023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019368032 -0.003349801 -0.010058936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012072164 0.002220425 0.006561804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000024716 0.003579456 0.004346637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035609933 0.019906948 0.017549522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010724509 0.003098462 -0.000603146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014178659 0.001894583 -0.004413158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005983365 0.028404322 0.014821486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002586232 0.007443961 -0.018655215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011133765 -0.018576044 -0.008578004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003511808 -0.020680851 0.021635064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003429893 0.006299091 0.010564087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031836446 -0.016263333 -0.000348225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012878095 -0.007371837 -0.010551250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004588788 -0.030194611 -0.001803231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006152993 -0.002441954 -0.005712992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014076759 -0.011612974 0.001339430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053499611 -0.015514493 -0.004126219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001812908 0.008288322 -0.001917034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001116359 -0.004207438 -0.005402312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000015326 -0.005183731 0.000138351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002208635 -0.008766393 0.000132948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004857420 0.004159283 -0.002214808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005702668 0.000264739 0.001739212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001219609 0.007877003 -0.011632133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001353935 0.000252799 0.012938280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001188657 -0.005989897 -0.013476478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001064131 0.002214343 0.001025545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000674445 0.001633642 0.008513248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002552901 -0.002595644 0.004615835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000450694 -0.000637673 -0.000966536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003750471 0.010412251 0.008456060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004600982 0.013998669 -0.003263221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010208437 0.007571133 -0.007213088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005476136 -0.007374150 -0.010252182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005869915 -0.018540660 -0.010874856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000053036 -0.004061226 0.004080397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004589367 0.001281298 0.004676580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003362936 0.014592836 -0.012087060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007959974 0.012185247 -0.008600737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003233925 0.005109932 0.008882768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001497813 0.004362575 -0.000436339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014294188 0.008495074 -0.007048134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012919438 0.009868895 0.006775691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001182464 -0.001150648 -0.001337253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000251977 -0.001736724 0.002467336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005055 -0.002417262 -0.001527476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000967661 -0.006457656 -0.002890025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008522882 -0.005457122 0.000142998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003819920 -0.000526405 -0.000249863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002379013 0.001312044 0.001610127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000120009 -0.000747362 -0.000428586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005886781 0.003533053 0.002147732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000233980 0.008410873 0.004016826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000413346 -0.000410683 -0.003463619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000431258 0.001389881 0.005780149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001617946 -0.006336799 -0.002948100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002529575 -0.000506339 -0.004582967</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053499611</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010015354</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">3</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1615.71212752</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT92414.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-10-23T16:56:46.000</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="64">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="64">O O O O O N N N 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 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="64">-0.543622 -0.558985 -0.590686 -0.538731 -0.536893 -0.546904 -0.531564 -0.578010 -0.557938 -0.484472 -0.495259 -0.566082 0.022223 0.132133 0.108904 0.315260 0.114033 0.541520 0.614792 0.285567 -0.094442 0.202478 -0.259408 0.535393 0.089126 0.220652 -0.144468 -0.131440 -0.184763 -0.167513 -0.159352 -0.133700 0.363996 -0.093564 0.325511 0.329370 0.296724 0.392066 0.385067 0.382183 0.156455 0.160750 0.136755 0.144464 0.106612 0.120762 0.163058 0.193448 0.155044 0.151274 0.114216 0.115012 0.112614 0.117940 0.166168 0.114307 0.135243 0.127482 0.126329 0.118188 0.107635 0.136216 0.130239 0.130586</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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               <property>
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                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="64">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="64">O O O O O N N N 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 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="64">-0.559470 -0.601932 -0.572165 -0.567962 -0.529576 -0.567041 -0.527470 -0.574111 -0.609521 -0.523756 -0.488013 -0.562925 -0.012556 0.148638 0.190333 0.357022 0.043724 0.569395 0.656386 0.298726 -0.079483 0.182170 -0.260617 0.558077 0.085718 0.245602 -0.138991 -0.135994 -0.196154 -0.184104 -0.145349 -0.126652 0.350411 -0.095666 0.350920 0.331614 0.309952 0.373774 0.382811 0.367023 0.156851 0.128506 0.128932 0.136554 0.105369 0.130472 0.160811 0.198657 0.159254 0.150847 0.121415 0.113166 0.112203 0.129656 0.158835 0.129651 0.153629 0.129656 0.129768 0.117906 0.109854 0.137188 0.129007 0.129028</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-18.8042 9.2974 1.3713</array>
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            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1615.7121275</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.557E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.251E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">66.3739049,-7.6256623,-58.7482426,-57.63441,-6.0341922,2.8258733</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H30N7O5)]</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">-7.2654932 3.5771986 0.7116544</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                  </atom>
                  <atom elementType="H" id="a42" x3="1.101585" y3="2.273649" z3="-0.906003">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a43" x3="-2.039981" y3="0.752365" z3="-2.603516">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H" id="a44" x3="-0.305343" y3="-0.40797" z3="-0.536085">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a45" x3="0.029023" y3="2.637319" z3="-3.842331">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a46" x3="-1.736503" y3="2.720738" z3="-4.041297">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a47" x3="2.001119" y3="-1.030136" z3="-3.033017">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a48" x3="-4.219817" y3="2.730698" z3="1.186712">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a49" x3="-5.969786" y3="0.946243" z3="1.010603">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  <atom elementType="H" id="a50" x3="-5.38043" y3="0.513522" z3="-0.596321">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a51" x3="3.077407" y3="0.332379" z3="3.163523">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a52" x3="-3.706024" y3="-1.177541" z3="-0.789954">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a53" x3="-4.221347" y3="0.79139" z3="2.998521">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a54" x3="6.456187" y3="-3.519791" z3="-0.552533">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a55" x3="5.530462" y3="-2.309924" z3="-1.475041">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a56" x3="7.21978" y3="-1.986421" z3="-1.013178">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a57" x3="6.37956" y3="-1.528451" z3="2.555567">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a58" x3="6.976501" y3="-3.053122" z3="1.847873">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a59" x3="7.732926" y3="-1.511619" z3="1.394078">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a60" x3="-2.104049" y3="-2.732877" z3="0.220443">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a61" x3="-2.585639" y3="-0.760304" z3="4.015711">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a62" x3="-0.033054" y3="-4.175304" z3="2.836163">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a63" x3="-1.394449" y3="-4.390285" z3="1.704656">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a64" x3="-0.074019" y3="-3.250132" z3="1.311681">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C22H30N7O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">442.2792999999997</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/22C.7N.5O.30H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;6;7;8;9;10;11;12;1;2;3;4;5;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/rA:64nO0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0114,.3415,-2.4563;.0463,1.7917,.8264;-.8751,1.1497,-5.0007;-3.6921,2.8736,-1.9611;-1.3478,-2.6427,2.8559;1.7185,-.2739,-1.0456;-2.1862,2.0788,-.4501;3.5764,-1.3892,-1.6436;2.2322,.1782,1.2897;-5.6254,3.222,-.3133;5.8351,-1.8506,.5586;4.3692,-.6971,1.9419;-1.0243,2.2091,-1.3224;.2282,1.7032,-.5623;-1.0923,1.3003,-2.5802;.3605,.2606,-1.103;-.8937,2.0398,-3.896;2.5113,-.337,.0775;-3.409,2.4559,-.8288;2.4122,-.9318,-2.0401;-4.5339,2.3299,.2223;3.6668,-1.0304,-.3047;-5.0711,.8865,.3851;4.6529,-1.212,.7147;-4.0758,-.0647,1.0155;3.2245,-.0539,2.1574;-3.4642,-1.0718,.264;-3.7492,.0327,2.3796;6.2766,-2.4479,-.6975;6.7836,-1.9908,1.6597;-2.5477,-1.9596,.8354;-2.8356,-.8356,2.9626;-2.2249,-1.8397,2.1933;-.6821,-3.6694,2.1213;.7903,1.2829,1.2397;-.1312,.5467,-4.8593;-1.9833,1.8238,.5118;-6.5634,2.846,-.1575;-5.592,4.1613,.09;-5.435,3.3042,-1.3329;-.9135,3.2591,-1.61;1.1016,2.2736,-.906;-2.04,.7524,-2.6035;-.3053,-.408,-.5361;.029,2.6373,-3.8423;-1.7365,2.7207,-4.0413;2.0011,-1.0301,-3.033;-4.2198,2.7307,1.1867;-5.9698,.9462,1.0106;-5.3804,.5135,-.5963;3.0774,.3324,3.1635;-3.706,-1.1775,-.79;-4.2213,.7914,2.9985;6.4562,-3.5198,-.5525;5.5305,-2.3099,-1.475;7.2198,-1.9864,-1.0132;6.3796,-1.5285,2.5556;6.9765,-3.0531,1.8479;7.7329,-1.5116,1.3941;-2.104,-2.7329,.2204;-2.5856,-.7603,4.0157;-.0331,-4.1753,2.8362;-1.3944,-4.3903,1.7047;-.074,-3.2501,1.3117;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">remark line goes here</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 19 20 21 21 22 23 23 23 25 25 26 27 27 28 28 29 29 29 30 30 30 31 31 32 32 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">15 16 14 35 17 36 19 33 34 16 18 20 13 19 37 20 22 18 26 21 38 39 40 24 29 30 24 26 14 15 41 16 42 17 43 44 45 46 22 21 47 23 48 24 25 49 50 27 28 51 31 52 32 53 54 55 56 57 58 59 33 60 33 61 62 63 64</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="67">1.4502 1.4058 1.4034 0.9916 1.4187 0.968 1.2397 1.3613 1.4273 1.4605 1.3761 1.3795 1.4588 1.3345 1.0156 1.3121 1.3891 1.3464 1.3384 1.508 1.0225 1.0228 1.0404 1.3527 1.4593 1.46 1.3607 1.3306 1.55 1.5532 1.0943 1.5463 1.0984 1.5224 1.0949 1.1008 1.1006 1.0932 1.4008 1.5446 1.0792 1.5487 1.0906 1.4299 1.5141 1.0966 1.0945 1.3975 1.4061 1.0877 1.3981 1.0865 1.3887 1.087 1.0964 1.0865 1.0965 1.0861 1.096 1.0961 1.4009 1.083 1.4047 1.085 1.09 1.0957 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="118">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">15 14 17 33 16 16 18 13 13 19 20 18 21 21 21 38 38 39 24 24 29 24 7 7 7 14 14 15 2 2 2 13 13 16 1 1 1 13 13 17 1 1 1 6 6 14 3 3 3 15 15 45 6 6 9 4 4 7 6 6 8 10 10 10 19 19 23 8 8 18 21 21 21 25 25 49 11 11 12 23 23 27 9 9 12 25 25 31 25 25 32 11 11 11 54 54 55 11 11 11 57 57 58 27 27 33 28 28 33 5 5 31 5 5 5 62 62 63</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">1 2 3 5 6 6 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">16 35 36 34 18 20 20 19 37 37 22 26 38 39 40 39 40 40 29 30 30 26 14 15 41 15 41 41 13 16 42 16 42 42 13 17 43 17 43 43 6 14 44 14 44 44 15 45 46 45 46 46 9 22 22 7 21 21 8 47 47 19 23 48 23 48 48 18 24 24 25 49 50 49 50 50 12 22 22 27 28 28 12 51 51 31 52 52 32 53 53 54 55 56 55 56 56 57 58 59 58 59 59 33 60 60 33 61 61 31 32 32 62 63 64 63 64 64</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="118">108.5119 106.4243 106.6851 118.3184 125.7714 127.86 106.0654 122.3351 115.4446 121.523 105.0063 111.3277 113.0974 112.308 105.2056 107.9153 110.259 107.9358 123.8485 121.74 114.4112 120.5512 108.7345 113.396 108.8728 103.9773 111.1144 110.6793 111.0984 114.5795 112.3323 101.6637 108.6387 107.8821 106.5607 107.3209 108.4274 114.2025 110.3647 109.7283 107.7551 105.0873 111.7584 114.0317 108.6569 109.5567 111.7112 111.5714 107.3039 109.3246 108.4701 108.3368 126.7159 105.9795 127.301 124.3094 118.8656 116.8147 113.2416 121.0111 125.7461 103.7176 109.7332 107.7634 113.5916 111.2249 110.4526 109.7031 134.368 115.9287 113.6555 107.0644 108.7413 109.6035 110.183 107.3628 117.703 125.4782 116.8187 121.1005 120.8686 118.0284 128.0714 115.963 115.9655 121.6548 119.6254 118.7189 121.1184 119.9888 118.8903 109.6302 110.8712 109.6227 109.3458 107.977 109.3411 109.8489 109.6879 109.7531 109.6608 109.6327 108.2335 119.526 119.3349 121.1379 120.2032 121.042 118.7527 124.7345 115.7993 119.465 105.9028 111.4473 111.3337 109.339 109.3735 109.3642</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="118">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="167">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="167">16 16 16 15 15 15 35 35 35 36 36 36 34 34 33 33 33 18 18 18 20 20 20 16 16 20 20 16 16 18 18 19 19 19 37 37 37 13 13 37 37 22 22 20 20 26 26 18 18 38 38 38 39 39 39 40 40 40 29 29 30 30 24 24 24 30 30 30 24 24 24 29 29 29 26 26 24 24 7 7 7 15 15 15 41 41 41 7 7 7 14 14 14 41 41 41 2 2 2 13 13 13 42 42 42 1 1 1 13 13 13 43 43 43 6 6 9 9 4 4 4 7 7 7 10 10 10 19 19 19 48 48 48 8 8 18 18 21 21 49 49 50 50 23 23 28 28 23 23 27 27 25 25 52 52 25 25 53 53 27 27 60 60 28 28 61 61</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="167">1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="167">15 15 15 16 16 16 14 14 14 17 17 17 33 33 34 34 34 16 16 16 16 16 16 18 18 18 18 20 20 20 20 13 13 13 13 13 13 19 19 19 19 20 20 22 22 18 18 26 26 21 21 21 21 21 21 21 21 21 24 24 24 24 29 29 29 29 29 29 30 30 30 30 30 30 24 24 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 27 27 28 28 28 28 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="167">13 17 43 6 14 44 13 16 42 15 45 46 31 32 62 63 64 1 14 44 1 14 44 9 22 9 22 8 47 8 47 14 15 41 14 15 41 4 21 4 21 6 47 18 24 6 22 12 51 19 23 48 19 23 48 19 23 48 12 22 12 22 54 55 56 54 55 56 57 58 59 57 58 59 11 22 9 51 2 16 42 2 16 42 2 16 42 1 17 43 1 17 43 1 17 43 1 6 44 1 6 44 1 6 44 3 45 46 3 45 46 3 45 46 8 24 8 24 10 23 48 10 23 48 25 49 50 25 49 50 25 49 50 11 12 11 12 27 28 27 28 27 28 31 52 31 52 32 53 32 53 33 60 33 60 33 61 33 61 5 32 5 32 5 31 5 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="167">21.1104 143.8458 -97.6897 -158.7242 -36.773 81.9702 168.335 53.8303 -69.738 -60.7594 61.9537 -179.524 1.2574 -179.133 179.5623 -61.6295 60.774 170.6369 54.4038 -68.1023 -16.5849 -132.818 104.6759 -6.0656 174.5861 179.8626 0.5144 -174.6012 5.7753 -0.6941 179.6824 178.9964 -65.8761 57.8025 8.438 123.5655 -112.7559 4.3072 -176.876 174.2999 -6.8834 0.5523 -179.8453 -0.2 179.9869 -179.5276 -0.3152 0.0137 179.938 142.476 20.7925 -99.5211 -95.0813 143.2351 22.9215 22.0773 -99.6062 140.0802 -179.7817 0.2824 0.0245 -179.9114 -120.9509 -0.1267 120.6866 59.2301 -179.9458 -59.1325 0.5644 121.1667 -120.0443 -179.6123 -59.01 59.779 179.7728 -0.2857 0.2871 -179.6372 -24.3407 97.9958 -148.3938 -145.4392 -23.1027 90.5077 95.4685 -142.195 -28.5847 -114.8971 126.7959 2.629 3.0285 -115.2785 120.5546 122.4177 4.1106 -120.0563 156.694 -85.53 36.4822 36.7861 154.5621 -83.4256 -77.3878 40.3882 162.4004 58.1396 -65.8465 176.2086 176.0129 52.0268 -65.9181 -59.4802 176.5337 58.5888 -0.2084 179.643 -179.5517 0.2997 -19.1923 99.8761 -134.7678 161.9237 -79.0078 46.3483 -175.7187 -54.5462 61.1621 68.7146 -170.1129 -54.4045 -57.0527 64.1198 179.8281 -0.2349 179.8287 179.9608 0.0243 -109.0523 71.5353 131.2062 -48.2063 13.274 -166.1385 -179.7431 -0.0992 -0.3144 179.3295 -179.9048 0.6724 0.6651 -178.7577 -0.2673 179.3463 -179.9143 -0.3007 -0.4321 -179.9023 178.997 -0.4733 -179.8952 0.5086 0.4984 -179.0979 -179.7972 -0.1657 -0.3149 179.3166</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="167">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="186">0.00016 0.00040 0.00087 0.00096 0.00176 0.00210 0.00289 0.00352 0.00376 0.00412 0.00540 0.00566 0.00585 0.00596 0.00692 0.00884 0.00947 0.01183 0.01377 0.01474 0.01495 0.01759 0.01778 0.01831 0.02032 0.02203 0.02273 0.02365 0.02418 0.02613 0.02765 0.02775 0.02834 0.03107 0.03151 0.03499 0.03656 0.03727 0.04090 0.04266 0.04365 0.04432 0.04534 0.04617 0.04814 0.04866 0.04968 0.05015 0.05263 0.05333 0.05451 0.05541 0.05796 0.05832 0.06199 0.06207 0.06222 0.06260 0.06265 0.06304 0.06651 0.06921 0.07245 0.08149 0.08488 0.08726 0.08775 0.10179 0.10943 0.10979 0.11541 0.11575 0.11950 0.12028 0.12111 0.12386 0.12589 0.12680 0.12851 0.13080 0.13216 0.13519 0.13883 0.14264 0.14489 0.15111 0.16126 0.16560 0.16669 0.17365 0.17469 0.17793 0.17955 0.18154 0.18233 0.18310 0.18427 0.18503 0.18589 0.19056 0.19197 0.19532 0.19731 0.19774 0.20247 0.21026 0.21505 0.21647 0.22101 0.22148 0.22885 0.23292 0.23403 0.23679 0.23874 0.24800 0.25588 0.25932 0.26844 0.27812 0.28677 0.29250 0.29708 0.30035 0.30531 0.31116 0.31558 0.31880 0.32011 0.32432 0.32729 0.32841 0.32942 0.32952 0.33093 0.33192 0.33243 0.33268 0.33386 0.33865 0.33953 0.34042 0.34310 0.34643 0.34754 0.35039 0.35332 0.35494 0.35685 0.35695 0.36007 0.36169 0.36248 0.36526 0.36618 0.36643 0.37224 0.37287 0.37804 0.38240 0.38451 0.38818 0.39048 0.39497 0.40818 0.41048 0.41590 0.42900 0.43722 0.44037 0.45192 0.45595 0.46304 0.47001 0.47666 0.49893 0.50570 0.51972 0.53403 0.53760 0.53904 0.56763 0.59772 0.63976 0.72795 0.77452</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 84.69 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">0.00001606 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="352">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 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 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</array>
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                        <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 0.000138 0.000016</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.085461e-12</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">64</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">64</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">64</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">0.1841354 0.0757215 0.0615478</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">-1615.71212752</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=11111111111111</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   195 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">192 vectors produced by pass  0 Test12= 6.69D-14 1.00D-09 XBig12= 3.23D+02 9.71D+00.</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">192 vectors produced by pass  1 Test12= 6.69D-14 1.00D-09 XBig12= 6.91D+01 1.30D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">192 vectors produced by pass  2 Test12= 6.69D-14 1.00D-09 XBig12= 4.34D-01 5.58D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">192 vectors produced by pass  3 Test12= 6.69D-14 1.00D-09 XBig12= 1.22D-03 1.90D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">192 vectors produced by pass  4 Test12= 6.69D-14 1.00D-09 XBig12= 2.14D-06 1.07D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">130 vectors produced by pass  5 Test12= 6.69D-14 1.00D-09 XBig12= 2.40D-09 2.90D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">18 vectors produced by pass  6 Test12= 6.69D-14 1.00D-09 XBig12= 2.48D-12 1.03D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 6.69D-14 1.00D-09 XBig12= 2.53D-15 3.66D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1111 with   195 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      383.83 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">PT24109.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-10-23T17:30:19.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="120">-14.46976 -14.41035 -14.38857 -14.37966 -14.34713 -14.33891 -14.33140 -10.32496 -10.29954 -10.28661 -10.28542 -10.26884 -10.26388 -10.26288 -10.26272 -10.25810 -10.25652 -10.25359 -10.23901 -10.23892 -10.22614 -10.22479 -10.21336 -10.21327 -10.20682 -10.20210 -10.20206 -10.19663 -10.19532 -1.08766 -1.07678 -1.06984 -1.04208 -1.03520 -1.02297 -1.01370 -0.99224 -0.95865 -0.95434 -0.90832 -0.87630 -0.86775 -0.82114 -0.79624 -0.78137 -0.77093 -0.76112 -0.75313 -0.72537 -0.71457 -0.71224 -0.69582 -0.67365 -0.65327 -0.64626 -0.63730 -0.62871 -0.62231 -0.60941 -0.60194 -0.60090 -0.58520 -0.57690 -0.56505 -0.54631 -0.53966 -0.53652 -0.53435 -0.52592 -0.51350 -0.50964 -0.50352 -0.49227 -0.48850 -0.48464 -0.48031 -0.47538 -0.47176 -0.46886 -0.46770 -0.46384 -0.45546 -0.44951 -0.44185 -0.44088 -0.43635 -0.42912 -0.42888 -0.42304 -0.42022 -0.41196 -0.40795 -0.40570 -0.40209 -0.39873 -0.39163 -0.38882 -0.38691 -0.38320 -0.37555 -0.37210 -0.36137 -0.35638 -0.35277 -0.34097 -0.33177 -0.32881 -0.32468 -0.30524 -0.29953 -0.29215 -0.28920 -0.28608 -0.27955 -0.27320 -0.26918 -0.26344 -0.26079 -0.22740 -0.21648</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="535">-0.03031 -0.01693 -0.01454 -0.00638 -0.00422 0.02918 0.03486 0.05916 0.07548 0.07927 0.08487 0.08806 0.09824 0.09958 0.10175 0.10892 0.11303 0.11654 0.12231 0.12686 0.13242 0.13534 0.13695 0.13849 0.14155 0.14543 0.14707 0.15242 0.15357 0.15553 0.15958 0.16101 0.16422 0.16698 0.17091 0.17328 0.17848 0.18325 0.18632 0.18786 0.19102 0.19583 0.19874 0.20893 0.21154 0.21301 0.22050 0.22503 0.22856 0.23180 0.24074 0.24473 0.25200 0.25434 0.25675 0.26394 0.26472 0.28474 0.29798 0.30651 0.31825 0.32115 0.32470 0.33467 0.33516 0.34333 0.34777 0.35952 0.37061 0.38548 0.39023 0.44094 0.45207 0.46152 0.47668 0.47861 0.48271 0.48663 0.49017 0.49483 0.49986 0.50503 0.50928 0.51063 0.52078 0.52347 0.53118 0.53363 0.53759 0.53922 0.54247 0.54931 0.55210 0.55338 0.55814 0.56151 0.56541 0.57503 0.57762 0.58162 0.58985 0.59232 0.59447 0.59980 0.60323 0.60888 0.61413 0.61714 0.62683 0.62907 0.63366 0.64621 0.65032 0.65177 0.65893 0.66339 0.66737 0.67667 0.67978 0.68161 0.68315 0.69441 0.69758 0.70637 0.71231 0.72058 0.73114 0.73272 0.73740 0.74102 0.74904 0.75159 0.75837 0.76090 0.76531 0.76990 0.77357 0.77945 0.78359 0.79015 0.79196 0.79402 0.80378 0.80970 0.81328 0.81993 0.82604 0.82925 0.83101 0.83317 0.83901 0.84196 0.84261 0.84818 0.85060 0.85376 0.85868 0.86462 0.87041 0.87405 0.88102 0.88229 0.88659 0.88882 0.89575 0.89907 0.90180 0.90471 0.90966 0.91732 0.92169 0.92746 0.93563 0.94128 0.94529 0.95246 0.95998 0.96388 0.96588 0.97148 0.98164 0.98759 1.00015 1.00598 1.01647 1.02366 1.02599 1.03022 1.03761 1.04484 1.05252 1.05708 1.07287 1.07951 1.08543 1.09132 1.10172 1.10635 1.13808 1.14600 1.15009 1.17100 1.17578 1.18039 1.18769 1.19551 1.20605 1.21949 1.22418 1.22725 1.23638 1.24896 1.25234 1.25502 1.26029 1.26392 1.27173 1.29578 1.30022 1.30340 1.30836 1.31412 1.31868 1.33398 1.34365 1.35201 1.35515 1.36489 1.37100 1.38221 1.38627 1.39200 1.39670 1.40781 1.41045 1.41778 1.42172 1.42481 1.43394 1.44561 1.44934 1.45398 1.46617 1.47088 1.48971 1.49573 1.51839 1.53227 1.54422 1.54830 1.55766 1.56709 1.57830 1.59618 1.60439 1.60956 1.61289 1.61882 1.63109 1.63722 1.66138 1.66242 1.67429 1.68861 1.69523 1.70540 1.71398 1.71554 1.72301 1.73671 1.74683 1.75153 1.76253 1.76986 1.77579 1.77663 1.78483 1.79529 1.80180 1.80431 1.81230 1.81369 1.82692 1.83513 1.84309 1.84787 1.85494 1.85656 1.86437 1.86834 1.87130 1.87606 1.88303 1.88554 1.88964 1.89802 1.90107 1.90799 1.91460 1.91845 1.92286 1.92800 1.93408 1.93787 1.94160 1.95122 1.95725 1.96478 1.97654 1.97776 1.97931 1.98561 1.99657 2.00158 2.00862 2.01687 2.02515 2.02541 2.02982 2.03306 2.03438 2.03668 2.04082 2.04180 2.04411 2.05364 2.06704 2.06801 2.07957 2.08733 2.08893 2.09077 2.09583 2.11391 2.12341 2.12518 2.14004 2.14886 2.15760 2.16224 2.16243 2.16949 2.17449 2.18302 2.19143 2.19924 2.20234 2.21461 2.21751 2.22488 2.23383 2.24803 2.25233 2.26390 2.27027 2.27642 2.28013 2.28417 2.29530 2.29933 2.30411 2.30534 2.31738 2.32047 2.33178 2.34543 2.35242 2.36070 2.37238 2.38955 2.39610 2.39743 2.40708 2.41000 2.41133 2.41628 2.44130 2.44912 2.45355 2.46084 2.46525 2.47006 2.47812 2.48642 2.49507 2.50172 2.50328 2.51052 2.52410 2.53142 2.53557 2.53855 2.54736 2.55466 2.56556 2.56956 2.57352 2.57959 2.58165 2.58821 2.59312 2.59571 2.60059 2.61010 2.61986 2.62160 2.62921 2.63296 2.63940 2.65494 2.66051 2.66131 2.66676 2.67509 2.67766 2.68863 2.69249 2.69847 2.70725 2.71441 2.72033 2.72206 2.72397 2.72969 2.73576 2.74119 2.74773 2.75180 2.76040 2.76860 2.78064 2.78940 2.79298 2.80182 2.80881 2.82024 2.82423 2.83382 2.83921 2.84110 2.84863 2.85232 2.85794 2.86103 2.87437 2.88655 2.89285 2.90617 2.91898 2.93837 2.94561 2.95745 2.96666 2.97952 3.00299 3.00427 3.02241 3.03179 3.04735 3.05474 3.06336 3.09362 3.09617 3.11520 3.12377 3.14455 3.15444 3.17747 3.18280 3.20545 3.21296 3.22223 3.24787 3.25955 3.26917 3.29758 3.30501 3.31404 3.33903 3.34388 3.35016 3.36547 3.37521 3.38684 3.38761 3.40372 3.40760 3.42942 3.43717 3.43820 3.45126 3.45266 3.48591 3.50366 3.50886 3.51915 3.52509 3.54689 3.55644 3.60837 3.81810 3.91015 4.02177 4.04027 4.05676 4.08148 4.13976 4.14863 4.15686 4.17912 4.18183 4.19888 4.21833 4.23295 4.27050 4.32865 4.34238 4.36312 4.40668 4.41998 4.44029 4.44555 4.46603 4.48615 4.51545 4.52323 4.53448 4.57769 4.63193 4.64199 4.69713 4.72608 4.79459 4.84549 4.85505</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="64">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="64">O O O O O N N N 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 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="64">-0.559471 -0.601932 -0.572165 -0.567961 -0.529576 -0.567042 -0.527471 -0.574109 -0.609522 -0.523756 -0.488012 -0.562924 -0.012556 0.148639 0.190334 0.357022 0.043724 0.569394 0.656385 0.298725 -0.079483 0.182170 -0.260617 0.558077 0.085717 0.245602 -0.138991 -0.135994 -0.196154 -0.184105 -0.145348 -0.126652 0.350411 -0.095666 0.350920 0.331614 0.309952 0.373774 0.382811 0.367023 0.156851 0.128506 0.128932 0.136554 0.105369 0.130472 0.160811 0.198657 0.159254 0.150847 0.121415 0.113166 0.112203 0.129656 0.158835 0.129651 0.153629 0.129656 0.129768 0.117906 0.109854 0.137188 0.129007 0.129028</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O O O O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.559471 -0.251012 -0.240552 -0.567961 -0.529576 -0.567042 -0.217519 -0.574109 -0.609522 0.599851 -0.488012 -0.562924 0.144295 0.277144 0.319266 0.493576 0.279565 0.569394 0.656385 0.459536 0.119174 0.182170 0.049483 0.558077 0.085717 0.367017 -0.025825 -0.023791 0.221989 0.228948 -0.027442 -0.016798 0.350411 0.299557</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">437.743 -126.580 322.033 44.183 -0.121 391.721</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">475.851 -130.043 364.210 48.356 15.420 473.683</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">-7.0212 -2.5485 0.0005 0.0008 0.0009 1.6200 10.0511 11.8755 16.3638</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="186">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</array>
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