<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-MILES</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">GMALLOCI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">Rhodamine-6G opt 6-31G**</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-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">#N</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=NoRaman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=XQC</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="C" id="a1" x3="3.3425" y3="-4.9465" z3="-0.2215"/>
                  <atom elementType="C" id="a2" x3="3.4321" y3="-6.3485" z3="-0.1651"/>
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                  <atom elementType="C" id="a5" x3="5.8620" y3="-6.1496" z3="-0.1089"/>
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                  <atom elementType="C" id="a13" x3="9.5164" y3="-3.9768" z3="0.2908"/>
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                  <atom elementType="C" id="a27" x3="1.7551" y3="-7.5397" z3="-1.4122"/>
                  <atom elementType="C" id="a28" x3="1.6491" y3="-9.0528" z3="-1.5141"/>
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                  <atom elementType="H" id="a41" x3="9.3644" y3="-7.8742" z3="-0.0031"/>
                  <atom elementType="H" id="a42" x3="9.5215" y3="-2.8974" z3="0.4137"/>
                  <atom elementType="H" id="a43" x3="12.6872" y3="-4.0940" z3="-0.3607"/>
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                  <atom elementType="H" id="a45" x3="12.4238" y3="-3.9538" z3="1.4018"/>
                  <atom elementType="H" id="a46" x3="6.1942" y3="-2.4353" z3="2.0455"/>
                  <atom elementType="H" id="a47" x3="7.5082" y3="0.3649" z3="-1.8321"/>
                  <atom elementType="H" id="a48" x3="6.5132" y3="1.4044" z3="0.1812"/>
                  <atom elementType="H" id="a49" x3="5.8852" y3="0.0001" z3="2.1140"/>
                  <atom elementType="H" id="a50" x3="8.5583" y3="-3.8912" z3="-4.0264"/>
                  <atom elementType="H" id="a51" x3="6.9020" y3="-4.0127" z3="-4.6139"/>
                  <atom elementType="H" id="a52" x3="13.5644" y3="-6.2462" z3="-0.5991"/>
                  <atom elementType="H" id="a53" x3="13.3539" y3="-5.9514" z3="1.1695"/>
                  <atom elementType="H" id="a54" x3="0.7549" y3="-7.1053" z3="-1.5240"/>
                  <atom elementType="H" id="a55" x3="2.3683" y3="-7.1572" z3="-2.2347"/>
                  <atom elementType="H" id="a56" x3="1.0550" y3="-9.4553" z3="-0.6887"/>
                  <atom elementType="H" id="a57" x3="1.1634" y3="-9.3359" z3="-2.4516"/>
                  <atom elementType="H" id="a58" x3="2.6410" y3="-9.5158" z3="-1.4939"/>
                  <atom elementType="H" id="a59" x3="8.6158" y3="-2.6984" z3="-6.1074"/>
                  <atom elementType="H" id="a60" x3="7.0349" y3="-1.9378" z3="-5.8253"/>
                  <atom elementType="H" id="a61" x3="8.4569" y3="-1.3894" z3="-4.9288"/>
                  <atom elementType="H" id="a62" x3="14.9736" y3="-7.8301" z3="0.6758"/>
                  <atom elementType="H" id="a63" x3="13.5830" y3="-8.3630" z3="1.6346"/>
                  <atom elementType="H" id="a64" x3="13.6691" y3="-8.7357" z3="-0.1058"/>
               </atomArray>
               <bondArray/>
               <formula concise="C28H31N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">412.31119999999976</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=1/28C.2N.3O.31H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;25;27;28;29;30;31;32;33;24;26;6;22;23;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/rA:64nC0C0C0C0C0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0N0C0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3425,-4.9465,-.2215;3.4321,-6.3485,-.1651;4.7032,-6.9381,-.1208;4.5244,-4.1776,-.2158;5.862,-6.1496,-.1089;7.0489,-6.8213,-.0527;7.0522,-3.9585,-.0092;5.7978,-4.7613,-.1344;8.2318,-6.1042,.0299;9.3831,-6.7889,.0456;10.7098,-6.1112,.1733;10.7061,-4.6137,.2924;9.5164,-3.9768,.2908;8.2237,-4.6452,.1036;7.0169,-2.4656,.0378;7.3845,-1.6485,-1.0445;7.2126,-.2621,-.9946;6.6652,.3282,.1401;6.3134,-.4603,1.2285;6.4972,-1.8439,1.1855;8.0709,-2.1813,-2.2254;9.2782,-2.1037,-2.3784;7.1431,-2.6611,-3.0878;11.7421,-6.8976,.199;2.0155,-4.2353,-.2376;2.2953,-7.18,-.1047;1.7551,-7.5397,-1.4122;1.6491,-9.0528,-1.5141;7.6627,-3.3061,-4.2668;7.9573,-2.2699,-5.3413;11.9704,-3.8179,.4158;13.1971,-6.6549,.3453;13.8886,-7.9754,.6563;11.5364,-7.899,.0969;4.4193,-3.0969,-.2497;2.116,-3.2204,-.6423;1.2811,-4.7595,-.8584;1.6292,-4.1636,.7862;4.7973,-8.0202,-.0757;1.5879,-6.8132,.5286;9.3644,-7.8742,-.0031;9.5215,-2.8974,.4137;12.6872,-4.094,-.3607;11.7823,-2.7442,.2942;12.4238,-3.9538,1.4018;6.1942,-2.4353,2.0455;7.5082,.3649,-1.8321;6.5132,1.4044,.1812;5.8852,.0001,2.114;8.5583,-3.8912,-4.0264;6.902,-4.0127,-4.6139;13.5644,-6.2462,-.5991;13.3539,-5.9514,1.1695;.7549,-7.1053,-1.524;2.3683,-7.1572,-2.2347;1.055,-9.4553,-.6887;1.1634,-9.3359,-2.4516;2.641,-9.5158,-1.4939;8.6158,-2.6984,-6.1074;7.0349,-1.9378,-5.8253;8.4569,-1.3894,-4.9288;14.9736,-7.8301,.6758;13.583,-8.363,1.6346;13.6691,-8.7357,-.1058;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=mol.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=8Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=mol</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)</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=8,8=3,13=1,38=5,53=1/2,8</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=8,8=3,13=1,38=5,53=1/2,8</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">Rhodamine-6G opt 6-31G**</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 1 2 2 3 3 4 4 5 5 6 7 7 7 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 21 23 24 24 25 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">2 4 25 3 26 5 39 8 35 6 8 9 8 14 15 10 14 11 41 12 24 13 31 14 42 16 20 17 21 18 47 19 48 20 49 46 22 23 29 32 34 36 37 38 27 40 28 54 55 56 57 58 30 50 51 59 60 61 43 44 45 33 52 53 62 63 64</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="67">1.406 1.41 1.5057 1.4019 1.4097 1.4017 1.0871 1.4032 1.0863 1.3649 1.39 1.3858 1.4946 1.3626 1.4941 1.3396 1.4609 1.4952 1.0866 1.5022 1.298 1.3495 1.499 1.4673 1.0864 1.405 1.4049 1.3979 1.4661 1.3913 1.0872 1.3893 1.0877 1.3964 1.086 1.0868 1.2194 1.3545 1.4409 1.4823 1.0274 1.0972 1.0952 1.0966 1.4597 1.0179 1.5202 1.0962 1.0949 1.0937 1.0931 1.0948 1.5215 1.0965 1.0947 1.0973 1.0933 1.0932 1.0922 1.0968 1.0937 1.5227 1.0926 1.0949 1.0949 1.0958 1.0987</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="116">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">2 2 4 1 1 3 2 2 5 1 1 8 3 3 6 5 8 8 14 4 4 5 6 6 10 9 9 11 10 10 12 11 11 13 12 12 14 7 7 9 7 7 16 15 15 17 16 16 18 17 17 19 18 18 20 15 15 19 16 16 22 21 11 11 32 1 1 1 36 36 37 2 2 27 26 26 26 28 28 54 27 27 27 56 56 57 23 23 23 30 30 50 29 29 29 59 59 60 12 12 12 43 43 44 24 24 24 33 33 52 32 32 32 62 62 63</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">4 25 25 3 26 26 5 39 39 8 35 35 6 8 8 9 14 15 15 5 7 7 10 14 14 11 41 41 12 24 24 13 31 31 14 42 42 9 13 13 16 20 20 17 21 21 18 47 47 19 48 48 20 49 49 19 46 46 22 23 23 29 32 34 34 36 37 38 37 38 38 27 40 40 28 54 55 54 55 55 56 57 58 57 58 58 30 50 51 50 51 51 59 60 61 60 61 61 43 44 45 44 45 45 33 52 53 52 53 53 62 63 64 63 64 64</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="116">119.3529 121.8439 118.7654 118.583 122.5803 118.7991 120.8822 119.8961 119.2113 122.2823 117.469 120.2281 116.2575 121.5678 122.1689 119.345 117.2474 121.3014 121.4182 117.2873 122.8953 119.748 118.0231 121.0033 120.973 122.1341 119.6838 118.1523 117.1549 115.643 127.182 118.2005 122.2535 119.5457 124.1856 117.6882 118.1109 120.2585 122.5781 117.1618 123.4139 118.4643 117.9499 121.1373 122.1126 116.5344 119.887 120.7338 119.378 119.8527 120.3726 119.7745 120.3244 119.8686 119.8049 120.817 120.5811 118.5615 122.7822 108.715 128.375 115.6281 133.1104 115.4255 111.464 111.1081 111.7751 109.3521 107.1613 108.4297 108.9216 113.9156 111.9959 112.8871 109.336 109.3522 112.3045 108.9032 109.6579 107.2148 110.7059 110.2569 110.8859 108.0932 108.8183 107.9898 110.0487 110.734 107.3254 111.106 110.4999 107.0176 110.0771 110.863 111.7491 108.4107 107.6805 107.936 111.1488 111.4648 110.9707 106.331 109.721 107.0182 108.9004 107.8122 108.6666 110.3807 109.7808 111.2331 109.7908 111.2508 111.5756 107.904 107.589 108.5904</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="116">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="156">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="156">4 4 25 25 2 2 25 25 2 2 2 4 4 4 1 1 26 26 1 1 3 3 2 2 39 39 1 1 35 35 3 8 3 3 6 6 5 5 14 14 15 15 8 8 15 15 8 8 14 14 6 6 14 14 6 6 10 10 9 9 41 41 10 10 24 24 10 10 12 12 11 11 31 31 11 11 11 13 13 13 12 12 42 42 7 7 20 20 7 7 16 16 15 15 21 21 15 15 17 17 16 16 47 47 17 17 48 48 18 18 49 49 16 22 21 21 21 11 11 11 34 34 34 2 2 2 40 40 40 26 26 26 54 54 54 55 55 55 23 23 23 50 50 50 51 51 51 24 24 24 52 52 52 53 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="156">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="156">2 2 2 2 4 4 4 4 25 25 25 25 25 25 3 3 3 3 26 26 26 26 5 5 5 5 8 8 8 8 6 6 8 8 8 8 9 9 8 8 8 8 14 14 14 14 15 15 15 15 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 24 24 24 24 13 13 13 13 31 31 31 31 31 31 14 14 14 14 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 23 23 29 29 29 32 32 32 32 32 32 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="156">3 26 3 26 8 35 8 35 36 37 38 36 37 38 5 39 5 39 27 40 27 40 6 8 6 8 5 7 5 7 9 9 4 7 4 7 10 14 4 5 4 5 9 13 9 13 16 20 16 20 11 41 11 41 7 13 7 13 12 24 12 24 13 31 13 31 32 34 32 34 14 42 14 42 43 44 45 43 44 45 7 9 7 9 17 21 17 21 19 46 19 46 18 47 18 47 22 23 22 23 19 48 19 48 20 49 20 49 15 46 15 46 29 29 30 50 51 33 52 53 33 52 53 28 54 55 28 54 55 56 57 58 56 57 58 56 57 58 59 60 61 59 60 61 59 60 61 62 63 64 62 63 64 62 63 64</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="156">-0.7495 176.9944 -178.4828 -0.739 -1.0197 -179.3678 176.7838 -1.5643 -159.2928 -39.6367 81.0538 22.9609 142.6171 -96.6925 1.1156 179.93 -176.715 2.0994 87.6123 -42.0288 -94.6485 135.7104 179.4278 0.2863 0.6054 -178.536 2.362 -174.5961 -179.3343 3.7076 -176.7834 2.3524 -1.983 175.0753 178.9267 -4.0151 -178.1533 2.1101 177.9824 1.0962 0.0452 -176.8411 3.1786 -177.2948 -178.8868 0.6398 -104.7293 70.4012 77.4197 -107.4498 -178.1488 -0.173 1.5877 179.5636 -4.9548 175.4936 175.3165 -4.2351 0.3161 178.805 -177.6895 0.7995 0.6596 -179.5392 -177.6306 2.1706 -178.1897 1.9713 0.1227 -179.7162 -3.6277 177.822 176.5656 -1.9848 50.4234 168.8525 -71.971 -129.778 -11.3489 107.8276 -174.105 5.4354 4.4397 -176.0199 173.7977 -11.7237 -1.3562 173.1223 -173.3864 4.2697 2.0128 179.669 -0.1986 179.4058 -174.9721 4.6323 -98.4675 85.3285 76.2508 -99.9532 1.1345 -179.0187 -178.4753 1.3715 -0.4813 -179.9413 179.671 0.2109 -1.1258 -178.8284 178.3346 0.632 -175.939 8.1324 -85.0887 38.1422 154.6227 165.6957 -74.5261 46.142 -14.4606 105.3176 -134.0143 125.9325 -114.9147 3.9749 -104.8742 14.2786 133.1681 55.3893 174.9534 -65.4964 -64.0411 55.5229 175.0732 178.9252 -61.5107 58.0395 163.2307 -76.8252 43.63 40.2178 160.1619 -79.3829 -78.4175 41.5265 161.9817 174.7913 -65.8354 55.6053 56.6191 175.9924 -62.567 -66.35 53.0233 174.4639</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="156">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 out of a maximum of 349</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">0.00067 0.00097 0.00169 0.00289 0.00399 0.00442 0.00470 0.00499 0.00530 0.00708 0.00995 0.01029 0.01133 0.01312 0.01339 0.01442 0.01480 0.01511 0.01656 0.01687 0.01761 0.01819 0.01839 0.01911 0.01949 0.01975 0.02002 0.02020 0.02036 0.02052 0.02080 0.02106 0.02145 0.02156 0.02168 0.02180 0.02187 0.02205 0.02223 0.02238 0.02259 0.02328 0.02526 0.02876 0.04184 0.04496 0.04968 0.05330 0.05461 0.05553 0.05583 0.05598 0.05609 0.05739 0.05748 0.05757 0.06948 0.07045 0.07082 0.07210 0.07378 0.08849 0.09703 0.11707 0.12444 0.13027 0.13651 0.14987 0.15163 0.15530 0.15858 0.15921 0.15960 0.15984 0.15990 0.15994 0.15997 0.15999 0.16000 0.16001 0.16002 0.16005 0.16010 0.16014 0.16028 0.16032 0.16051 0.16061 0.16089 0.16117 0.16193 0.16268 0.20629 0.21674 0.21892 0.22001 0.22057 0.22145 0.22595 0.22866 0.23094 0.23398 0.23987 0.24153 0.24237 0.24504 0.24580 0.24852 0.24970 0.25011 0.25020 0.25041 0.25094 0.25219 0.25585 0.26829 0.29645 0.30179 0.30342 0.30983 0.31676 0.32079 0.32343 0.32698 0.32974 0.33381 0.33610 0.33836 0.33977 0.34000 0.34039 0.34057 0.34061 0.34098 0.34164 0.34210 0.34243 0.34252 0.34260 0.34285 0.34323 0.34349 0.34384 0.34430 0.34443 0.34458 0.34500 0.34614 0.34905 0.35083 0.35151 0.35175 0.35200 0.35251 0.35260 0.35281 0.35355 0.35829 0.36593 0.37668 0.38325 0.39946 0.40893 0.41381 0.41728 0.42853 0.43440 0.44081 0.44440 0.44822 0.45015 0.45483 0.45928 0.46099 0.46345 0.47016 0.48094 0.49463 0.51410 0.52121 0.53592 0.54350 0.54871 0.59754 0.83254 0.95678</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.88722487e-12</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
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                     </list>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="155">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="155">4 4 25 25 2 2 25 25 2 2 2 4 4 4 1 1 26 26 1 1 3 3 2 2 39 39 1 1 35 35 3 8 3 3 6 6 5 5 14 14 15 15 8 8 15 15 8 8 14 14 6 6 14 14 6 6 10 10 9 9 41 41 10 10 24 24 10 10 12 12 11 11 31 31 11 11 11 13 13 13 12 12 42 42 7 7 20 20 7 7 16 16 15 15 21 21 15 15 17 17 16 16 47 47 17 17 48 48 18 18 49 49 16 22 21 21 21 11 11 11 34 34 34 2 2 2 40 40 40 26 26 26 54 54 54 55 55 55 23 23 23 50 50 50 51 51 51 24 24 24 52 52 52 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="155">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="155">2 2 2 2 4 4 4 4 25 25 25 25 25 25 3 3 3 3 26 26 26 26 5 5 5 5 8 8 8 8 6 6 8 8 8 8 9 9 8 8 8 8 14 14 14 14 15 15 15 15 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 24 24 24 24 13 13 13 13 31 31 31 31 31 31 14 14 14 14 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 23 23 29 29 29 32 32 32 32 32 32 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="155">3 26 3 26 8 35 8 35 36 37 38 36 37 38 5 39 5 39 27 40 27 40 6 8 6 8 5 7 5 7 9 9 4 7 4 7 10 14 4 5 4 5 9 13 9 13 16 20 16 20 11 41 11 41 7 13 7 13 12 24 12 24 13 31 13 31 32 34 32 34 14 42 14 42 43 44 45 43 44 45 7 9 7 9 17 21 17 21 19 46 19 46 18 47 18 47 22 23 22 23 19 48 19 48 20 49 20 49 15 46 15 46 29 29 30 50 51 33 52 53 33 52 53 28 54 55 28 54 55 56 57 58 56 57 58 56 57 58 59 60 61 59 60 61 59 60 61 62 63 64 62 63 64 62 63</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="155">0.1004 -179.1157 179.7249 0.5088 -0.1746 179.7655 -179.795 0.1452 -179.7341 -59.886 60.5139 -0.1182 119.7299 -119.8702 -0.2704 179.4763 178.924 -1.3293 -177.9617 -4.4123 2.8402 176.3896 -179.7208 0.5227 0.5245 -179.2319 0.3954 179.3671 -179.5452 -0.5736 -179.9098 -0.1487 -0.5713 -179.5983 179.6823 0.6553 -179.4797 0.0283 -179.9698 -1.026 4.6573 -176.3988 0.9101 -178.4739 176.283 -3.1011 -100.8326 80.7778 83.8616 -94.528 179.6092 0.7244 0.1068 -178.778 -0.4152 179.0211 179.0686 -1.4952 1.8052 -179.9923 -179.3245 -1.122 -2.2417 174.7352 179.7201 -3.303 161.1657 0.8337 -20.7555 178.9125 0.8471 179.6162 -176.2874 2.4817 64.3843 -175.8725 -57.0772 -118.6455 1.0976 119.893 -179.5995 0.999 1.6248 -177.7767 -177.9045 2.6399 0.4494 -179.0062 178.3124 -1.223 -0.178 -179.7134 -0.4077 179.7985 179.0976 -0.6963 -170.1088 10.5556 10.4183 -168.9173 0.0809 -179.7839 179.8688 0.004 0.199 -179.9563 -179.9368 -0.092 -0.1489 179.3831 -179.995 -0.463 -179.7093 0.9597 -86.6581 36.5932 153.0666 -169.6933 -49.0496 69.8173 -9.283 111.3608 -129.7723 81.8966 -156.6839 -42.0743 -91.7162 29.7033 144.3129 59.7583 179.3377 -60.8005 -59.688 59.8914 179.7533 -177.383 -57.8036 62.0583 -175.7809 -56.388 64.7664 62.7912 -177.8158 -56.6615 -60.0985 59.2944 -179.5513 -179.2887 -59.8506 61.2513 59.908 179.3461 -59.552 -58.2391 61.199</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="155">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C" id="a1" x3="3.3425" y3="-4.9465" z3="-0.2215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="3.4321" y3="-6.3485" z3="-0.1651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="4.7032" y3="-6.9381" z3="-0.1208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="4.5244" y3="-4.1776" z3="-0.2158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="5.8620" y3="-6.1496" z3="-0.1089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="7.0489" y3="-6.8213" z3="-0.0527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="7.0522" y3="-3.9585" z3="-0.0092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="5.7978" y3="-4.7613" z3="-0.1344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="8.2318" y3="-6.1042" z3="0.0299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="9.3831" y3="-6.7889" z3="0.0456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="10.7098" y3="-6.1112" z3="0.1733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="10.7061" y3="-4.6137" z3="0.2924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="9.5164" y3="-3.9768" z3="0.2908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="8.2237" y3="-4.6452" z3="0.1036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="7.0169" y3="-2.4656" z3="0.0378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="7.3845" y3="-1.6485" z3="-1.0445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="7.2126" y3="-0.2621" z3="-0.9946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="6.6652" y3="0.3282" z3="0.1401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="6.3134" y3="-0.4603" z3="1.2285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="6.4972" y3="-1.8439" z3="1.1855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="8.0709" y3="-2.1813" z3="-2.2254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a22" x3="9.2782" y3="-2.1037" z3="-2.3784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a23" x3="7.1431" y3="-2.6611" z3="-3.0878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a24" x3="11.7421" y3="-6.8976" z3="0.1990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="2.0155" y3="-4.2353" z3="-0.2376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a26" x3="2.2953" y3="-7.1800" z3="-0.1047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="1.7551" y3="-7.5397" z3="-1.4122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a28" x3="1.6491" y3="-9.0528" z3="-1.5141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a29" x3="7.6627" y3="-3.3061" z3="-4.2668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a30" x3="7.9573" y3="-2.2699" z3="-5.3413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a31" x3="11.9704" y3="-3.8179" z3="0.4158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a32" x3="13.1971" y3="-6.6549" z3="0.3453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a33" x3="13.8886" y3="-7.9754" z3="0.6563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="11.5364" y3="-7.8990" z3="0.0969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.4193" y3="-3.0969" z3="-0.2497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="2.1160" y3="-3.2204" z3="-0.6423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="1.2811" y3="-4.7595" z3="-0.8584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="1.6292" y3="-4.1636" z3="0.7862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="4.7973" y3="-8.0202" z3="-0.0757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="1.5879" y3="-6.8132" z3="0.5286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="9.3644" y3="-7.8742" z3="-0.0031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="9.5215" y3="-2.8974" z3="0.4137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="12.6872" y3="-4.0940" z3="-0.3607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="11.7823" y3="-2.7442" z3="0.2942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="12.4238" y3="-3.9538" z3="1.4018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="6.1942" y3="-2.4353" z3="2.0455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="7.5082" y3="0.3649" z3="-1.8321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a48" x3="6.5132" y3="1.4044" z3="0.1812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a49" x3="5.8852" y3="0.0001" z3="2.1140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a50" x3="8.5583" y3="-3.8912" z3="-4.0264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a51" x3="6.9020" y3="-4.0127" z3="-4.6139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a52" x3="13.5644" y3="-6.2462" z3="-0.5991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a53" x3="13.3539" y3="-5.9514" z3="1.1695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a54" x3="0.7549" y3="-7.1053" z3="-1.5240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a55" x3="2.3683" y3="-7.1572" z3="-2.2347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a56" x3="1.0550" y3="-9.4553" z3="-0.6887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a57" x3="1.1634" y3="-9.3359" z3="-2.4516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a58" x3="2.6410" y3="-9.5158" z3="-1.4939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a59" x3="8.6158" y3="-2.6984" z3="-6.1074">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a60" x3="7.0349" y3="-1.9378" z3="-5.8253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a61" x3="8.4569" y3="-1.3894" z3="-4.9288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a62" x3="14.9736" y3="-7.8301" z3="0.6758">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a63" x3="13.5830" y3="-8.3630" z3="1.6346">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a64" x3="13.6691" y3="-8.7357" z3="-0.1058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C28H31N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.31119999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/28C.2N.3O.31H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;25;27;28;29;30;31;32;33;24;26;6;22;23;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/rA:64nC0C0C0C0C0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0N0C0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3425,-4.9465,-.2215;3.4321,-6.3485,-.1651;4.7032,-6.9381,-.1208;4.5244,-4.1776,-.2158;5.862,-6.1496,-.1089;7.0489,-6.8213,-.0527;7.0522,-3.9585,-.0092;5.7978,-4.7613,-.1344;8.2318,-6.1042,.0299;9.3831,-6.7889,.0456;10.7098,-6.1112,.1733;10.7061,-4.6137,.2924;9.5164,-3.9768,.2908;8.2237,-4.6452,.1036;7.0169,-2.4656,.0378;7.3845,-1.6485,-1.0445;7.2126,-.2621,-.9946;6.6652,.3282,.1401;6.3134,-.4603,1.2285;6.4972,-1.8439,1.1855;8.0709,-2.1813,-2.2254;9.2782,-2.1037,-2.3784;7.1431,-2.6611,-3.0878;11.7421,-6.8976,.199;2.0155,-4.2353,-.2376;2.2953,-7.18,-.1047;1.7551,-7.5397,-1.4122;1.6491,-9.0528,-1.5141;7.6627,-3.3061,-4.2668;7.9573,-2.2699,-5.3413;11.9704,-3.8179,.4158;13.1971,-6.6549,.3453;13.8886,-7.9754,.6563;11.5364,-7.899,.0969;4.4193,-3.0969,-.2497;2.116,-3.2204,-.6423;1.2811,-4.7595,-.8584;1.6292,-4.1636,.7862;4.7973,-8.0202,-.0757;1.5879,-6.8132,.5286;9.3644,-7.8742,-.0031;9.5215,-2.8974,.4137;12.6872,-4.094,-.3607;11.7823,-2.7442,.2942;12.4238,-3.9538,1.4018;6.1942,-2.4353,2.0455;7.5082,.3649,-1.8321;6.5132,1.4044,.1812;5.8852,.0001,2.114;8.5583,-3.8912,-4.0264;6.902,-4.0127,-4.6139;13.5644,-6.2462,-.5991;13.3539,-5.9514,1.1695;.7549,-7.1053,-1.524;2.3683,-7.1572,-2.2347;1.055,-9.4553,-.6887;1.1634,-9.3359,-2.4516;2.641,-9.5158,-1.4939;8.6158,-2.6984,-6.1074;7.0349,-1.9378,-5.8253;8.4569,-1.3894,-4.9288;14.9736,-7.8301,.6758;13.583,-8.363,1.6346;13.6691,-8.7357,-.1058;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1414578 0.0902783 0.0685560</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">41.6773 -25.7838 -0.1869</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">49.0086</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">264.5015 -16.6878 -174.5080</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-251.1243 6.5095 4.8074</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1246.0894 1420.0604 270.0837 399.1361 -2097.7885 251.8685 -1265.5228 813.1031 77.8719 -16.2729</array>
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C" id="a1" x3="3.382106" y3="-4.838258" z3="-0.211241">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a33" x3="13.917686" y3="-7.971129" z3="0.657901">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a34" x3="11.539938" y3="-7.914774" z3="0.100478">
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                           <atom elementType="H" id="a35" x3="4.465544" y3="-2.998958" z3="-0.178524">
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                           <atom elementType="H" id="a36" x3="2.143438" y3="-3.117579" z3="-0.609793">
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                           <atom elementType="H" id="a37" x3="1.327817" y3="-4.655352" z3="-0.892948">
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                           <atom elementType="H" id="a64" x3="13.720232" y3="-8.722823" z3="-0.113968">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C28H31N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.31119999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/28C.2N.3O.31H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="H" id="a60" x3="6.407301" y3="-2.082384" z3="-5.683624">
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                           <atom elementType="H" id="a61" x3="7.987349" y3="-1.532802" z3="-5.085341">
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                           <atom elementType="H" id="a63" x3="13.512727" y3="-8.50102" z3="1.6758">
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                           <atom elementType="H" id="a64" x3="13.639873" y3="-8.816842" z3="-0.069633">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C28H31N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.31119999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/28C.2N.3O.31H">
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C28H31N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">412.31119999999976</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/28C.2N.3O.31H">
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</molecule>
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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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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;25;27;28;29;30;31;32;33;24;26;6;22;23;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/rA:64nC0C0C0C0C0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0N0C0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4203,-4.589,-.9499;3.4952,-6.0287,-1.0945;4.7348,-6.6799,-.9156;4.5615,-3.8948,-.6438;5.8595,-5.9402,-.6115;7.0205,-6.6321,-.4588;7.0204,-3.8387,-.1532;5.8279,-4.5249,-.4556;8.181,-5.9884,-.1563;9.3126,-6.7614,-.0299;10.5652,-6.1762,.2749;10.6304,-4.7453,.4921;9.4739,-4.0134,.3449;8.2114,-4.5767,.0088;7.0034,-2.3629,.0953;7.383,-1.3819,-.8492;7.3645,-.0291,-.4781;6.9724,.3651,.7967;6.5909,-.6012,1.7276;6.6092,-1.9507,1.3768;7.8061,-1.6634,-2.2586;8.2919,-.8176,-2.9907;7.582,-2.9323,-2.6315;11.6205,-7.0262,.3778;2.1054,-3.8788,-1.1439;2.3754,-6.7129,-1.4139;2.2583,-8.1629,-1.5583;2.0828,-8.8977,-.2255;7.9639,-3.3127,-3.9832;6.8487,-3.0151,-4.9712;11.8843,-4.0253,.9353;13.065,-6.7651,.3122;13.8171,-8.0902,.2296;11.3817,-7.9946,.2077;4.5073,-2.817,-.5391;2.2265,-2.8033,-1.0039;1.7024,-4.0399,-2.1513;1.3479,-4.222,-.4282;4.8313,-7.7534,-1.0066;1.5147,-6.1895,-1.4712;9.235,-7.832,-.1862;9.519,-2.9432,.5131;12.6897,-4.0798,.1987;11.6611,-2.9691,1.0989;12.2669,-4.4293,1.8777;6.3215,-2.701,2.1062;7.663,.704,-1.2185;6.9623,1.4174,1.0608;6.2814,-.3109,2.7265;8.8853,-2.7894,-4.2445;8.1625,-4.3834,-3.9113;13.2958,-6.153,-.5668;13.3925,-6.2159,1.1976;1.3952,-8.3441,-2.2038;3.1346,-8.5361,-2.0966;1.1805,-8.5556,.2894;1.9899,-9.9731,-.4045;2.9381,-8.7341,.4362;7.1345,-3.3795,-5.9628;5.9223,-3.515,-4.6752;6.6649,-1.9401,-5.04;14.8927,-7.9011,.1934;13.6106,-8.7146,1.1044;13.5407,-8.6481,-.6709;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1393670 0.0958486 0.0706390</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">6 6 6 6 6 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 7 6 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014090981 0.022870910 -0.000680452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015083575 -0.000922191 0.010375584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003986595 -0.000286877 -0.002578392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019194185 -0.005892005 0.000678133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008939517 -0.019053502 -0.001368757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021617100 0.012158991 0.000647344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028232590 -0.010150217 -0.004404440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020134488 0.035123532 0.003663181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025892520 0.015918931 -0.000254925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050038420 -0.000784263 0.004143928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066111978 0.024334848 -0.001029016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009219640 -0.028958026 -0.001794890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022719196 -0.007453860 -0.004722670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023385317 -0.006404467 0.003279212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013323009 0.001416991 0.005771966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000656839 0.008049718 0.014137655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000141980 0.003350812 0.004746211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001320308 0.005350814 -0.001167386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000245446 -0.003145723 0.004534334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005705016 0.002606379 0.000804311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002030477 0.000465827 -0.011278822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010053619 -0.008374548 -0.007972070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014275993 -0.009046230 0.005102826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028106524 -0.030693229 0.000773768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001114679 0.000394908 -0.003001359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007363754 0.005423423 0.006754099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014105564 -0.013210877 -0.002838444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001868835 -0.004624276 -0.007209872</array>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000871131 0.000695613 -0.006154375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004778173 0.004482184 -0.000065781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005223625 0.000033688 0.002431330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002135080 -0.003704089 0.000730081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000167967 0.010732224 0.000532671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003087261 -0.001385092 -0.000073242</array>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003791247 0.001130212 -0.001454582</array>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001258630 0.004123886 0.004074943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001727663 0.002696996 0.004602127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002569964 0.003103306 0.001748653</array>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000353547 0.001493079 -0.002903477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001578497 0.002545052 0.003327976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000466564 -0.000330098 0.000497249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000892780 -0.002205266 -0.001902301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000316722 -0.000239007 0.001416813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002377196 0.000430419 0.000469407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000046922 0.000718969 -0.000176702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001423466 -0.001817215 0.001002179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001667872 0.000563068 -0.000175357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000173324 0.000403179 -0.001359816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000607417 0.002039823 0.001126802</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066111978</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010243273</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">5</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1420.78365382</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT53618.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-10-19T02:44:29.000</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">C C C C C O C C C C C C C C C C C C C C C O O N C N C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="64">0.120258 0.182062 -0.130113 -0.205423 0.285429 -0.555483 0.017376 0.117343 0.355074 -0.221763 0.380649 0.134038 -0.155534 0.081889 -0.027913 0.080955 -0.110414 -0.086976 -0.085647 -0.110148 0.528764 -0.498394 -0.453228 -0.576813 -0.396928 -0.578631 -0.060427 -0.302113 0.028101 -0.340197 -0.396421 -0.041647 -0.370625 0.322911 0.122175 0.129910 0.130566 0.142237 0.122070 0.273777 0.143426 0.141234 0.145165 0.138408 0.151876 0.127317 0.129473 0.121510 0.121068 0.131178 0.133063 0.162503 0.160663 0.114324 0.121182 0.107829 0.097111 0.108241 0.122970 0.124712 0.128308 0.142220 0.140305 0.135169</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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                  </module>
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               </property>
            <formula convention="iupac:inchi" inline="InChI=1/28C.2N.3O.31H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;25;27;28;29;30;31;32;33;24;26;6;22;23;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/rA:64nC0C0C0C0C0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0O0O0N0C0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4203,-4.589,-.9499;3.4952,-6.0287,-1.0945;4.7348,-6.6799,-.9156;4.5615,-3.8948,-.6438;5.8595,-5.9402,-.6115;7.0205,-6.6321,-.4588;7.0204,-3.8387,-.1532;5.8279,-4.5249,-.4556;8.181,-5.9884,-.1563;9.3126,-6.7614,-.0299;10.5652,-6.1762,.2749;10.6304,-4.7453,.4921;9.4739,-4.0134,.3449;8.2114,-4.5767,.0088;7.0034,-2.3629,.0953;7.383,-1.3819,-.8492;7.3645,-.0291,-.4781;6.9724,.3651,.7967;6.5909,-.6012,1.7276;6.6092,-1.9507,1.3768;7.8061,-1.6634,-2.2586;8.2919,-.8176,-2.9907;7.582,-2.9323,-2.6315;11.6205,-7.0262,.3778;2.1054,-3.8788,-1.1439;2.3754,-6.7129,-1.4139;2.2583,-8.1629,-1.5583;2.0828,-8.8977,-.2255;7.9639,-3.3127,-3.9832;6.8487,-3.0151,-4.9712;11.8843,-4.0253,.9353;13.065,-6.7651,.3122;13.8171,-8.0902,.2296;11.3817,-7.9946,.2077;4.5073,-2.817,-.5391;2.2265,-2.8033,-1.0039;1.7024,-4.0399,-2.1513;1.3479,-4.222,-.4282;4.8313,-7.7534,-1.0066;1.5147,-6.1895,-1.4712;9.235,-7.832,-.1862;9.519,-2.9432,.5131;12.6897,-4.0798,.1987;11.6611,-2.9691,1.0989;12.2669,-4.4293,1.8777;6.3215,-2.701,2.1062;7.663,.704,-1.2185;6.9623,1.4174,1.0608;6.2814,-.3109,2.7265;8.8853,-2.7894,-4.2445;8.1625,-4.3834,-3.9113;13.2958,-6.153,-.5668;13.3925,-6.2159,1.1976;1.3952,-8.3441,-2.2038;3.1346,-8.5361,-2.0966;1.1805,-8.5556,.2894;1.9899,-9.9731,-.4045;2.9381,-8.7341,.4362;7.1345,-3.3795,-5.9628;5.9223,-3.515,-4.6752;6.6649,-1.9401,-5.04;14.8927,-7.9011,.1934;13.6106,-8.7146,1.1044;13.5407,-8.6481,-.6709;</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">Rhodamine-6G opt 6-31G**</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 1 2 2 3 3 4 4 5 5 6 7 7 7 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 21 23 24 24 25 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">2 4 25 3 26 5 39 8 35 6 8 9 8 14 15 10 14 11 41 12 24 13 31 14 42 16 20 17 21 18 47 19 48 20 49 46 22 23 29 32 34 36 37 38 27 40 28 54 55 56 57 58 30 50 51 59 60 61 43 44 45 33 52 53 62 63 64</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="67">1.4489 1.3704 1.5069 1.4116 1.3505 1.3801 1.0817 1.4269 1.0842 1.3602 1.4241 1.3611 1.4087 1.4105 1.4966 1.3762 1.4216 1.4158 1.0848 1.4488 1.3589 1.3765 1.5122 1.4227 1.0843 1.4137 1.4027 1.4029 1.4982 1.3907 1.0839 1.3949 1.085 1.3945 1.0853 1.0852 1.2196 1.3415 1.4553 1.4694 1.0118 1.0914 1.0969 1.0972 1.4619 1.0089 1.532 1.0929 1.0941 1.0938 1.0942 1.0937 1.5193 1.0914 1.0913 1.0945 1.0935 1.0927 1.0928 1.0919 1.0944 1.5259 1.0957 1.0921 1.0926 1.0945 1.0948</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="116">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">2 2 4 1 1 3 2 2 5 1 1 8 3 3 6 5 8 8 14 4 4 5 6 6 10 9 9 11 10 10 12 11 11 13 12 12 14 7 7 9 7 7 16 15 15 17 16 16 18 17 17 19 18 18 20 15 15 19 16 16 22 21 11 11 32 1 1 1 36 36 37 2 2 27 26 26 26 28 28 54 27 27 27 56 56 57 23 23 23 30 30 50 29 29 29 59 59 60 12 12 12 43 43 44 24 24 24 33 33 52 32 32 32 62 62 63</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">4 25 25 3 26 26 5 39 39 8 35 35 6 8 8 9 14 15 15 5 7 7 10 14 14 11 41 41 12 24 24 13 31 31 14 42 42 9 13 13 16 20 20 17 21 21 18 47 47 19 48 48 20 49 49 19 46 46 22 23 23 29 32 34 34 36 37 38 37 38 38 27 40 40 28 54 55 54 55 55 56 57 58 57 58 58 30 50 51 50 51 51 59 60 61 60 61 61 43 44 45 44 45 45 33 52 53 52 53 53 62 63 64 63 64 64</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="116">118.8545 120.0366 121.1078 119.4155 118.9535 121.6262 119.7567 121.7051 118.5378 123.0132 118.9132 118.0736 116.595 122.5924 120.8121 120.8019 118.9847 120.4254 120.4264 116.3654 124.3653 119.2615 117.1139 120.9124 121.9718 121.0042 118.8383 120.1481 118.7064 116.4153 124.8513 118.1144 123.4667 118.3522 124.0808 118.2427 117.6657 119.2199 124.7015 116.0759 124.7718 116.4018 118.8074 119.2692 125.0255 115.7033 121.2995 117.9012 120.799 119.4998 120.0447 120.4554 119.9313 120.4569 119.6116 121.1913 119.0318 119.7752 123.1568 113.0813 123.7584 117.4925 130.4587 113.7439 113.2383 110.5566 111.694 111.7809 107.6505 107.5289 107.4253 126.3174 117.2567 116.1361 113.5195 106.6219 108.83 110.1125 110.8627 106.5797 110.732 109.8112 111.4082 108.3224 108.269 108.2046 111.1125 108.5764 104.0643 111.7223 111.6344 109.419 109.4084 110.8698 110.9283 108.3098 108.3289 108.9208 112.9446 109.5708 111.4981 107.4505 107.7178 107.4289 109.4298 110.0078 110.3623 109.7456 109.4409 107.8327 109.6779 111.0469 111.2651 108.1181 108.0253 108.6039</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="116">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="156">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="156">4 4 25 25 2 2 25 25 2 2 2 4 4 4 1 1 26 26 1 1 3 3 2 2 39 39 1 1 35 35 3 8 3 3 6 6 5 5 14 14 15 15 8 8 15 15 8 8 14 14 6 6 14 14 6 6 10 10 9 9 41 41 10 10 24 24 10 10 12 12 11 11 31 31 11 11 11 13 13 13 12 12 42 42 7 7 20 20 7 7 16 16 15 15 21 21 15 15 17 17 16 16 47 47 17 17 48 48 18 18 49 49 16 22 21 21 21 11 11 11 34 34 34 2 2 2 40 40 40 26 26 26 54 54 54 55 55 55 23 23 23 50 50 50 51 51 51 24 24 24 52 52 52 53 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="156">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="156">2 2 2 2 4 4 4 4 25 25 25 25 25 25 3 3 3 3 26 26 26 26 5 5 5 5 8 8 8 8 6 6 8 8 8 8 9 9 8 8 8 8 14 14 14 14 15 15 15 15 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 24 24 24 24 13 13 13 13 31 31 31 31 31 31 14 14 14 14 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 23 23 29 29 29 32 32 32 32 32 32 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="156">3 26 3 26 8 35 8 35 36 37 38 36 37 38 5 39 5 39 27 40 27 40 6 8 6 8 5 7 5 7 9 9 4 7 4 7 10 14 4 5 4 5 9 13 9 13 16 20 16 20 11 41 11 41 7 13 7 13 12 24 12 24 13 31 13 31 32 34 32 34 14 42 14 42 43 44 45 43 44 45 7 9 7 9 17 21 17 21 19 46 19 46 18 47 18 47 22 23 22 23 19 48 19 48 20 49 20 49 15 46 15 46 29 29 30 50 51 33 52 53 33 52 53 28 54 55 28 54 55 56 57 58 56 57 58 56 57 58 59 60 61 59 60 61 59 60 61 62 63 64 62 63 64 62 63 64</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="156">0.1004 -179.1157 179.7249 0.5088 -0.1746 179.7655 -179.795 0.1452 -179.7341 -59.886 60.5139 -0.1182 119.7299 -119.8702 -0.2704 179.4763 178.924 -1.3293 -177.9617 -4.4123 2.8402 176.3896 -179.7208 0.5227 0.5245 -179.2319 0.3954 179.3671 -179.5452 -0.5736 -179.9098 -0.1487 -0.5713 -179.5983 179.6823 0.6553 -179.4797 0.0283 -179.9698 -1.026 4.6573 -176.3988 0.9101 -178.4739 176.283 -3.1011 -100.8326 80.7778 83.8616 -94.528 179.6092 0.7244 0.1068 -178.778 -0.4152 179.0211 179.0686 -1.4952 1.8052 -179.9923 -179.3245 -1.122 -2.2417 174.7352 179.7201 -3.303 161.1657 0.8337 -20.7555 178.9125 0.8471 179.6162 -176.2874 2.4817 64.3843 -175.8725 -57.0772 -118.6455 1.0976 119.893 -179.5995 0.999 1.6248 -177.7767 -177.9045 2.6399 0.4494 -179.0062 178.3124 -1.223 -0.178 -179.7134 -0.4077 179.7985 179.0976 -0.6963 -170.1088 10.5556 10.4183 -168.9173 0.0809 -179.7839 179.8688 0.004 0.199 -179.9563 -179.9368 -0.092 -0.1489 179.3831 -179.995 -0.463 -179.7093 0.9597 -86.6581 36.5932 153.0666 -169.6933 -49.0496 69.8173 -9.283 111.3608 -129.7723 81.8966 -156.6839 -42.0743 -91.7162 29.7033 144.3129 59.7583 179.3377 -60.8005 -59.688 59.8914 179.7533 -177.383 -57.8036 62.0583 -175.7809 -56.388 64.7664 62.7912 -177.8158 -56.6615 -60.0985 59.2944 -179.5513 -179.2887 -59.8506 61.2513 59.908 179.3461 -59.552 -58.2391 61.199 -177.6991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="156">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">0.00068 0.00096 0.00180 0.00227 0.00256 0.00269 0.00299 0.00344 0.00432 0.00442 0.00466 0.00525 0.00977 0.00982 0.01210 0.01325 0.01355 0.01479 0.01541 0.01567 0.01613 0.01657 0.01681 0.01696 0.01712 0.01762 0.01776 0.01852 0.01966 0.01997 0.02105 0.02203 0.02288 0.02314 0.02410 0.02559 0.02621 0.02662 0.02684 0.02758 0.02783 0.02843 0.03157 0.03300 0.04394 0.04412 0.04432 0.04474 0.04504 0.04527 0.04564 0.04571 0.04601 0.04831 0.05107 0.05804 0.05821 0.05927 0.05929 0.06017 0.06749 0.08030 0.08367 0.09696 0.10927 0.11206 0.11595 0.11632 0.11739 0.11839 0.12130 0.12182 0.12316 0.12354 0.12427 0.12485 0.12509 0.12531 0.12610 0.12627 0.13185 0.13300 0.13552 0.13603 0.13639 0.14523 0.14673 0.14754 0.14870 0.16069 0.16250 0.16484 0.16679 0.16849 0.17061 0.17645 0.18499 0.18644 0.18676 0.19147 0.19309 0.19533 0.19591 0.19808 0.20120 0.20828 0.20925 0.21363 0.21856 0.22216 0.22430 0.22725 0.23866 0.24032 0.24206 0.24322 0.25321 0.25718 0.26937 0.28320 0.28485 0.29716 0.29887 0.30016 0.31375 0.31513 0.32223 0.32657 0.33023 0.33071 0.33175 0.33418 0.33809 0.33830 0.33914 0.33952 0.34019 0.34088 0.34119 0.34169 0.34215 0.34260 0.34398 0.34692 0.34741 0.34801 0.34867 0.34908 0.34917 0.35216 0.35599 0.35647 0.35763 0.36003 0.36171 0.36312 0.36335 0.36450 0.36549 0.36780 0.36876 0.37520 0.37817 0.37886 0.38711 0.39354 0.41311 0.42453 0.43682 0.45118 0.45838 0.46080 0.46318 0.46883 0.47526 0.47814 0.48003 0.48617 0.50551 0.50818 0.51584 0.53158 0.53850 0.55125 0.64911 0.83919</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 82.21 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">0.00002639 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="339">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 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</array>
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                     <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">0.1393670 0.0958486 0.0706390</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">-1420.78365382</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= 6.28D-14 1.00D-09 XBig12= 1.49D+03 3.49D+01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">192 vectors produced by pass  1 Test12= 6.28D-14 1.00D-09 XBig12= 1.42D+02 1.03D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">192 vectors produced by pass  2 Test12= 6.28D-14 1.00D-09 XBig12= 1.37D+00 1.14D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">192 vectors produced by pass  3 Test12= 6.28D-14 1.00D-09 XBig12= 2.93D-03 6.00D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">192 vectors produced by pass  4 Test12= 6.28D-14 1.00D-09 XBig12= 4.47D-06 1.38D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">134 vectors produced by pass  5 Test12= 6.28D-14 1.00D-09 XBig12= 4.97D-09 4.14D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">22 vectors produced by pass  6 Test12= 6.28D-14 1.00D-09 XBig12= 4.38D-12 1.16D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 6.28D-14 1.00D-09 XBig12= 4.36D-15 4.96D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 4.26D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1119 with   195 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      558.71 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">PT20174.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2021-10-19T03:26:33.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="113">-10.33008 -10.28904 -10.28693 -10.27038 -10.26876 -10.25763 -10.24697 -10.23367 -10.23265 -10.23225 -10.22529 -10.22525 -10.22463 -10.22164 -10.22019 -10.21502 -10.21495 -10.21211 -10.21104 -10.20965 -10.20699 -10.20536 -10.20504 -10.19570 -10.19179 -10.18781 -10.18407 -10.18321 -1.13515 -1.11086 -1.02233 -0.96944 -0.96404 -0.89936 -0.88175 -0.87183 -0.83121 -0.81292 -0.79159 -0.78924 -0.77934 -0.77363 -0.76317 -0.75546 -0.74558 -0.71718 -0.70368 -0.68205 -0.67206 -0.65771 -0.64775 -0.64323 -0.63740 -0.62273 -0.61044 -0.60837 -0.59099 -0.57570 -0.56476 -0.54378 -0.53589 -0.52388 -0.51783 -0.50058 -0.49841 -0.49491 -0.48529 -0.48209 -0.47833 -0.47473 -0.47132 -0.46821 -0.46171 -0.45852 -0.45425 -0.44930 -0.44316 -0.44183 -0.43915 -0.43740 -0.43315 -0.42971 -0.41919 -0.41275 -0.41085 -0.40120 -0.39541 -0.39245 -0.39187 -0.38823 -0.38635 -0.38457 -0.37926 -0.37882 -0.37570 -0.37383 -0.37042 -0.36511 -0.36416 -0.36100 -0.35740 -0.35028 -0.34522 -0.33602 -0.32348 -0.30835 -0.28800 -0.27994 -0.27250 -0.26982 -0.25633 -0.24076 -0.20997</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="532">-0.10392 -0.05907 -0.02978 -0.02194 -0.01148 -0.00720 0.03708 0.04523 0.07523 0.07780 0.08847 0.09257 0.09502 0.10143 0.11021 0.11313 0.11761 0.12098 0.12438 0.12819 0.13289 0.13818 0.14210 0.14348 0.14677 0.14763 0.14996 0.15174 0.15738 0.16070 0.16150 0.16341 0.16989 0.17765 0.17899 0.17996 0.18181 0.18341 0.18515 0.18770 0.18834 0.19128 0.19396 0.19659 0.20871 0.21448 0.22366 0.22643 0.22702 0.22940 0.23484 0.23953 0.24249 0.24909 0.26197 0.26923 0.27341 0.28244 0.29062 0.29434 0.31019 0.32043 0.33149 0.34104 0.34514 0.35872 0.36370 0.37246 0.38260 0.40287 0.41776 0.42154 0.43068 0.44815 0.45481 0.46725 0.47315 0.47665 0.48280 0.48638 0.48913 0.50515 0.50798 0.50986 0.51147 0.51631 0.51683 0.52449 0.52566 0.53087 0.53274 0.53432 0.53856 0.53964 0.54664 0.54708 0.54861 0.55049 0.55383 0.55731 0.56046 0.56407 0.56939 0.57478 0.57730 0.58484 0.59204 0.59416 0.59682 0.59713 0.60809 0.61055 0.61428 0.62052 0.62226 0.62802 0.63143 0.63621 0.64339 0.64898 0.65002 0.65325 0.65767 0.67093 0.68168 0.68676 0.69223 0.70100 0.71288 0.72133 0.72618 0.73283 0.74176 0.74513 0.75269 0.75954 0.76148 0.76782 0.76971 0.77507 0.79548 0.79678 0.80165 0.80357 0.80602 0.81285 0.81724 0.82179 0.82378 0.82542 0.83008 0.83618 0.83872 0.84037 0.84104 0.85283 0.85931 0.86046 0.86504 0.86793 0.86928 0.87159 0.87405 0.87728 0.88179 0.88498 0.88519 0.89901 0.89999 0.91005 0.91345 0.91660 0.91993 0.92372 0.92567 0.92922 0.93233 0.93652 0.94204 0.95323 0.95901 0.96301 0.96970 0.98033 0.98381 0.99364 0.99864 1.00235 1.00936 1.01911 1.02378 1.04100 1.05156 1.05436 1.06796 1.07595 1.08052 1.09137 1.09453 1.10587 1.12109 1.13272 1.14815 1.15477 1.15588 1.16978 1.17913 1.18328 1.18898 1.20211 1.20840 1.21965 1.22187 1.23261 1.24393 1.25487 1.25592 1.26047 1.26405 1.27755 1.28492 1.29525 1.29707 1.31123 1.31875 1.32449 1.32963 1.33502 1.33920 1.34458 1.35072 1.36550 1.37109 1.37562 1.38702 1.39663 1.40159 1.40722 1.42113 1.42707 1.43160 1.45526 1.45619 1.46571 1.47542 1.48663 1.51942 1.53167 1.54860 1.55821 1.57628 1.57823 1.59034 1.59947 1.60498 1.61533 1.62749 1.64319 1.64898 1.65311 1.65515 1.66382 1.68160 1.68638 1.69520 1.69624 1.69819 1.70625 1.71906 1.74029 1.75368 1.75641 1.76893 1.77298 1.77761 1.78562 1.79417 1.80018 1.80313 1.81042 1.81644 1.82014 1.82928 1.83783 1.84046 1.84862 1.85503 1.85991 1.86471 1.86556 1.87116 1.87287 1.88064 1.88511 1.88912 1.89650 1.89873 1.90507 1.91485 1.91977 1.92402 1.93660 1.94074 1.94339 1.94532 1.95503 1.96140 1.96560 1.96924 1.98121 1.98512 1.98965 2.00749 2.01474 2.02146 2.02390 2.02909 2.03854 2.03924 2.04005 2.04598 2.04689 2.05039 2.05521 2.05758 2.06226 2.06717 2.06801 2.07811 2.08037 2.08223 2.09118 2.09560 2.10264 2.10461 2.10670 2.13277 2.14190 2.14220 2.16025 2.16736 2.17550 2.17868 2.18023 2.18639 2.19397 2.20430 2.20600 2.21479 2.21825 2.21884 2.23799 2.24566 2.25366 2.26202 2.26949 2.28480 2.28830 2.29152 2.29671 2.29909 2.30434 2.31092 2.31826 2.32945 2.33227 2.34255 2.34734 2.35006 2.36276 2.37625 2.37818 2.38536 2.40371 2.40502 2.41281 2.41490 2.42475 2.42605 2.42886 2.43157 2.43962 2.44819 2.45950 2.46608 2.47284 2.48661 2.49148 2.50218 2.50948 2.52335 2.52912 2.53340 2.54316 2.54704 2.55166 2.55342 2.56107 2.56325 2.57357 2.57652 2.58344 2.59124 2.59873 2.60552 2.61311 2.62186 2.62626 2.63985 2.64429 2.65331 2.66432 2.67177 2.67569 2.68661 2.69048 2.69261 2.70658 2.71043 2.71309 2.72108 2.73124 2.73572 2.73943 2.75541 2.75719 2.76966 2.77469 2.78135 2.78348 2.79198 2.80379 2.81165 2.81674 2.83004 2.84132 2.84781 2.85413 2.85797 2.85873 2.86834 2.87583 2.88351 2.89179 2.89344 2.90327 2.90818 2.91772 2.93681 2.95242 2.96372 2.98328 2.99055 3.02417 3.02685 3.03344 3.07805 3.08942 3.10147 3.11293 3.15641 3.16225 3.17700 3.19086 3.19756 3.19860 3.20831 3.21622 3.21718 3.22015 3.23306 3.28771 3.29473 3.29653 3.31951 3.33214 3.35447 3.37042 3.38106 3.39874 3.40113 3.41551 3.42885 3.43599 3.43943 3.44645 3.45694 3.46179 3.47051 3.47597 3.48138 3.51938 3.52154 3.52686 3.54792 3.56825 3.66488 3.70459 3.83925 3.99576 4.07572 4.09769 4.10453 4.11170 4.12054 4.13110 4.13725 4.15802 4.18138 4.20308 4.21507 4.27514 4.33202 4.34709 4.36489 4.36935 4.37199 4.39913 4.44541 4.46119 4.47386 4.51527 4.53266 4.54491 4.60087 4.61437 4.62688 4.66087 4.74921 4.79979 4.82146 4.95530</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">C C C C C O C C C C C C C C C C C C C C C O O N C N C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="64">0.118491 0.334144 -0.174910 -0.189752 0.289701 -0.540890 0.034782 0.112247 0.301076 -0.201707 0.335339 0.124521 -0.195686 0.120385 -0.067191 0.053351 -0.113448 -0.089708 -0.084039 -0.090714 0.608945 -0.522771 -0.488204 -0.604283 -0.415286 -0.586009 -0.064501 -0.319114 0.035362 -0.338627 -0.390835 -0.028316 -0.367059 0.297730 0.125379 0.138593 0.143254 0.142721 0.132623 0.297790 0.131867 0.124673 0.139888 0.128264 0.141724 0.127593 0.126146 0.122130 0.125420 0.133474 0.131359 0.137331 0.138171 0.139467 0.138404 0.123468 0.123793 0.122243 0.125619 0.125572 0.127991 0.132536 0.130304 0.129181</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">C C C C C O C C C C C C C C C C C C C C C O O N C N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.118491 0.334144 -0.042286 -0.064372 0.289701 -0.540890 0.034782 0.112247 0.301076 -0.069840 0.335339 0.124521 -0.071014 0.120385 -0.067191 0.053351 0.012697 0.032422 0.041380 0.036880 0.608945 -0.522771 -0.488204 -0.306553 0.009281 -0.288219 0.213370 0.050391 0.300195 0.040555 0.019040 0.247186 0.024962</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">848.063 3.112 507.569 88.369 35.190 320.501</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">935.457 2.129 574.756 96.127 29.772 374.480</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">-0.0010 -0.0004 0.0004 1.5010 2.8634 4.4062 9.6941 20.8871 24.6540</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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