<?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-EXP-1-22</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">CLIN7</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">1a-2a</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">20-Apr-2026</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">3-Jul-2019</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:nactiveatoms">
<scalar dataType="xsd:integer">53</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">53</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">76</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">76</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">465</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">RmPW1PW91</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31G(d,p)</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FTS</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt=(calcfc,ts,noeigen,maxstep=5,notrust)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq=noraman</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">mpw1pw91/6-31g(d,p)</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="1" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-1.44094" y3="-1.6350" z3="-0.48667"/>
<atom elementType="C" id="a2" x3="-2.90215" y3="-1.28284" z3="-0.77242"/>
<atom elementType="C" id="a3" x3="-3.47425" y3="-0.27149" z3="0.2755"/>
<atom elementType="C" id="a4" x3="-2.43283" y3="0.86818" z3="0.48892"/>
<atom elementType="C" id="a5" x3="-1.12268" y3="0.81885" z3="0.07832"/>
<atom elementType="C" id="a6" x3="-0.50512" y3="-0.40895" z3="-0.54047"/>
<atom elementType="H" id="a7" x3="-1.36931" y3="-2.12659" z3="0.48754"/>
<atom elementType="H" id="a8" x3="-0.33066" y3="-0.15989" z3="-1.60149"/>
<atom elementType="C" id="a9" x3="-4.63726" y3="0.49661" z3="-0.31121"/>
<atom elementType="C" id="a10" x3="-4.37837" y3="1.45138" z3="-1.27444"/>
<atom elementType="C" id="a11" x3="-3.86728" y3="-0.96042" z3="1.59591"/>
<atom elementType="H" id="a12" x3="-4.24581" y3="-0.23601" z3="2.32473"/>
<atom elementType="H" id="a13" x3="-4.64191" y3="-1.71592" z3="1.42921"/>
<atom elementType="H" id="a14" x3="-3.00415" y3="-1.45648" z3="2.04599"/>
<atom elementType="H" id="a15" x3="-2.97742" y3="-0.85707" z3="-1.77948"/>
<atom elementType="H" id="a16" x3="-3.52068" y3="-2.1861" z3="-0.76719"/>
<atom elementType="H" id="a17" x3="-1.11531" y3="-2.37101" z3="-1.22672"/>
<atom elementType="C" id="a18" x3="-0.27986" y3="2.06232" z3="0.13614"/>
<atom elementType="H" id="a19" x3="-0.76055" y3="2.82607" z3="0.75716"/>
<atom elementType="H" id="a20" x3="-3.29137" y3="1.73755" z3="-0.47025"/>
<atom elementType="H" id="a21" x3="-2.69647" y3="1.60413" z3="1.25424"/>
<atom elementType="H" id="a22" x3="-5.6069" y3="0.47042" z3="0.18741"/>
<atom elementType="H" id="a23" x3="-5.13598" y3="2.1848" z3="-1.53455"/>
<atom elementType="C" id="a24" x3="0.94859" y3="-0.67258" z3="0.05762"/>
<atom elementType="C" id="a25" x3="1.79092" y3="0.62966" z3="-0.19397"/>
<atom elementType="H" id="a26" x3="1.65084" y3="0.84459" z3="-1.26632"/>
<atom elementType="C" id="a27" x3="1.17779" y3="1.81321" z3="0.57122"/>
<atom elementType="H" id="a28" x3="1.21293" y3="1.64195" z3="1.65108"/>
<atom elementType="H" id="a29" x3="-0.25673" y3="2.46318" z3="-0.89011"/>
<atom elementType="H" id="a30" x3="1.73944" y3="2.73205" z3="0.38559"/>
<atom elementType="C" id="a31" x3="1.57759" y3="-1.85123" z3="-0.7252"/>
<atom elementType="H" id="a32" x3="1.05143" y3="-2.78318" z3="-0.48949"/>
<atom elementType="H" id="a33" x3="1.44209" y3="-1.67625" z3="-1.80305"/>
<atom elementType="C" id="a34" x3="3.07678" y3="-2.01898" z3="-0.44947"/>
<atom elementType="H" id="a35" x3="3.45845" y3="-2.85717" z3="-1.04323"/>
<atom elementType="H" id="a36" x3="3.24481" y3="-2.29274" z3="0.59903"/>
<atom elementType="C" id="a37" x3="3.84063" y3="-0.74153" z3="-0.80653"/>
<atom elementType="H" id="a38" x3="4.91351" y3="-0.87484" z3="-0.62231"/>
<atom elementType="H" id="a39" x3="3.73523" y3="-0.56483" z3="-1.88677"/>
<atom elementType="C" id="a40" x3="3.3559" y3="0.52006" z3="-0.04812"/>
<atom elementType="C" id="a41" x3="0.82423" y3="-1.04346" z3="1.55467"/>
<atom elementType="H" id="a42" x3="0.32074" y3="-2.00604" z3="1.67964"/>
<atom elementType="H" id="a43" x3="1.80038" y3="-1.14077" z3="2.02649"/>
<atom elementType="H" id="a44" x3="0.26156" y3="-0.30199" z3="2.13085"/>
<atom elementType="C" id="a45" x3="3.87232" y3="0.49303" z3="1.40883"/>
<atom elementType="H" id="a46" x3="3.62992" y3="-0.4294" z3="1.94036"/>
<atom elementType="H" id="a47" x3="4.96413" y3="0.57807" z3="1.40517"/>
<atom elementType="H" id="a48" x3="3.48829" y3="1.33162" z3="1.99843"/>
<atom elementType="C" id="a49" x3="3.99942" y3="1.74762" z3="-0.73705"/>
<atom elementType="H" id="a50" x3="5.08505" y3="1.61549" z3="-0.79341"/>
<atom elementType="H" id="a51" x3="3.62977" y3="1.87553" z3="-1.76124"/>
<atom elementType="H" id="a52" x3="3.81999" y3="2.6788" z3="-0.1902"/>
<atom elementType="H" id="a53" x3="-3.63015" y3="1.2811" z3="-2.05254"/>
</atomArray>
<bondArray/>
<formula concise="C20H33"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">240.21399999999988</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=1/20C.33H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;9;10;11;18;24;25;27;31;34;37;40;41;45;49;7;8;12;13;14;15;16;17;19;20;21;22;23;26;28;29;30;32;33;35;36;38;39;42;43;44;46;47;48;50;51;52;53/rA:53nC0C0C0C0C0C0H0H0C0C0C0H0H0H0H0H0H0C0H0H0H0H0H0C0C0H0C0H0H0H0C0H0H0C0H0H0C0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4409,-1.635,-.4867;-2.9021,-1.2828,-.7724;-3.4743,-.2715,.2755;-2.4328,.8682,.4889;-1.1227,.8188,.0783;-.5051,-.4089,-.5405;-1.3693,-2.1266,.4875;-.3307,-.1599,-1.6015;-4.6373,.4966,-.3112;-4.3784,1.4514,-1.2744;-3.8673,-.9604,1.5959;-4.2458,-.236,2.3247;-4.6419,-1.7159,1.4292;-3.0042,-1.4565,2.046;-2.9774,-.8571,-1.7795;-3.5207,-2.1861,-.7672;-1.1153,-2.371,-1.2267;-.2799,2.0623,.1361;-.7605,2.8261,.7572;-3.2914,1.7375,-.4703;-2.6965,1.6041,1.2542;-5.6069,.4704,.1874;-5.136,2.1848,-1.5346;.9486,-.6726,.0576;1.7909,.6297,-.194;1.6508,.8446,-1.2663;1.1778,1.8132,.5712;1.2129,1.642,1.6511;-.2567,2.4632,-.8901;1.7394,2.7321,.3856;1.5776,-1.8512,-.7252;1.0514,-2.7832,-.4895;1.4421,-1.6763,-1.8031;3.0768,-2.019,-.4495;3.4585,-2.8572,-1.0432;3.2448,-2.2927,.599;3.8406,-.7415,-.8065;4.9135,-.8748,-.6223;3.7352,-.5648,-1.8868;3.3559,.5201,-.0481;.8242,-1.0435,1.5547;.3207,-2.006,1.6796;1.8004,-1.1408,2.0265;.2616,-.302,2.1309;3.8723,.493,1.4088;3.6299,-.4294,1.9404;4.9641,.5781,1.4052;3.4883,1.3316,1.9984;3.9994,1.7476,-.737;5.085,1.6155,-.7934;3.6298,1.8755,-1.7612;3.82,2.6788,-.1902;-3.6301,1.2811,-2.0525;</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=/home/clin7/P02/QM/di/1a-2a/CL_P02_di_1a-2a.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=di_1a-2a.chk</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=32GB</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=(calcfc,ts,noeigen,maxstep=5,notrust) freq=noraman mpw1pw91/6-31</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=5,9=1,10=4,11=1,18=20,26=3,38=1/1,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=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=1,71=2,74=-7,140=1/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
<scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=5,9=1,10=4,11=1,18=20,26=3/3(2)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=5,9=1,11=1,18=20,26=3/3(-5)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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">1a-2a</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101"/>
<scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms H20        and C10        Dist= 2.61D+00.</scalar>
<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="55">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 9 9 10 10 10 11 11 11 18 18 18 24 24 24 25 25 25 27 27 31 31 31 34 34 34 37 37 37 40 40 41 41 41 45 45 45 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="55">2 6 7 17 3 15 16 4 9 11 5 21 6 18 8 24 10 22 20 23 53 12 13 14 19 27 29 25 31 41 26 27 40 28 30 32 33 34 35 36 37 38 39 40 45 49 42 43 44 46 47 48 50 51 52</array>
<array dataType="xsd:double" dictRef="cc:distance" size="55">1.53 1.5433 1.0936 1.0934 1.5647 1.096 1.0948 1.5585 1.5122 1.5403 1.3739 1.094 1.5072 1.5033 1.1037 1.5939 1.3807 1.0906 1.3821 1.0861 1.0928 1.0951 1.0948 1.0925 1.0955 1.5415 1.102 1.5712 1.5484 1.5473 1.1026 1.537 1.5756 1.0939 1.0928 1.0959 1.1003 1.5335 1.0958 1.0966 1.5306 1.0967 1.0997 1.5498 1.546 1.5478 1.0935 1.0886 1.0947 1.0919 1.0951 1.0947 1.0951 1.0963 1.0947</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="111">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="111">2 2 2 6 6 7 1 1 1 3 3 15 2 2 2 4 4 9 3 3 5 4 4 6 1 1 1 5 5 8 3 3 10 9 9 9 20 20 23 3 3 3 12 12 13 5 5 5 19 19 27 6 6 6 25 25 31 24 24 24 26 26 27 18 18 18 25 25 28 24 24 24 32 32 33 31 31 31 35 35 36 34 34 34 38 38 39 25 25 25 37 37 45 24 24 24 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 18 18 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 31 31 31 31 31 31 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="111">6 7 17 7 17 17 3 15 16 15 16 16 4 9 11 9 11 11 5 21 21 6 18 18 5 8 24 8 24 24 10 22 22 20 23 53 23 53 53 12 13 14 13 14 14 19 27 29 27 29 29 25 31 41 31 41 41 26 27 40 27 40 40 25 28 30 28 30 30 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 37 45 49 45 49 49 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52</array>
<array dataType="xsd:double" dictRef="cc:angle" size="111">112.9389 109.4153 108.2384 110.3928 109.3047 106.3123 111.8939 109.0646 110.4138 109.8275 108.8758 106.626 108.6656 110.4666 112.2294 101.2804 112.3448 111.3171 124.7531 115.2578 117.5832 122.8657 119.5676 117.3796 112.6052 107.9759 114.1143 105.998 110.7552 104.7071 118.5347 119.6153 120.1484 83.3805 120.2153 121.1541 123.2411 84.7255 114.3496 111.2751 111.0178 110.7712 108.2553 107.4131 107.9616 110.6393 114.0382 106.0713 111.568 106.4712 107.565 106.9649 107.8596 109.2319 109.3999 113.3706 109.836 104.4292 110.1608 117.3887 106.4638 103.284 113.811 111.1715 109.5301 107.5892 110.9829 110.9702 106.4281 110.0934 108.9143 112.9223 106.6668 109.7354 108.2948 109.0715 110.4272 110.7706 105.888 109.7653 110.789 110.3384 108.3869 114.1517 106.1591 108.8281 108.6595 108.7839 114.8499 108.4573 110.0276 107.3235 107.1247 111.0132 111.6362 112.8426 106.5394 107.4232 107.0578 113.5396 109.1788 112.1479 106.7721 107.8846 106.9816 109.8397 111.6023 112.5906 107.4727 106.9082 108.1897</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="111">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="178">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="178">6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 1 1 1 15 15 15 16 16 16 2 2 9 9 11 11 2 2 4 4 11 11 2 2 2 4 4 4 9 9 9 3 3 21 21 4 4 4 18 18 18 4 4 4 6 6 6 1 1 1 5 5 5 8 8 8 3 3 3 22 22 22 5 5 5 19 19 19 29 29 29 6 6 6 31 31 31 41 41 41 6 6 6 25 25 25 41 41 41 6 6 6 25 25 25 31 31 31 24 24 24 26 26 26 40 40 40 24 24 24 26 26 26 27 27 27 24 24 24 32 32 32 33 33 33 31 31 31 35 35 35 36 36 36 34 34 34 38 38 38 39 39 39 25 25 25 37 37 37 49 49 49 25 25 25 37 37 37 45 45 45</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="178">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="178">2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 5 5 5 5 6 6 6 6 6 6 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 10 10 10 10 10 10 27 27 27 27 27 27 27 27 27 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 41 41 41 41 41 41 41 41 41 27 27 27 27 27 27 27 27 27 40 40 40 40 40 40 40 40 40 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="178">3 15 16 3 15 16 3 15 16 5 8 24 5 8 24 5 8 24 4 9 11 4 9 11 4 9 11 5 21 5 21 5 21 10 22 10 22 10 22 12 13 14 12 13 14 12 13 14 6 18 6 18 1 8 24 1 8 24 19 27 29 19 27 29 25 31 41 25 31 41 25 31 41 20 23 53 20 23 53 25 28 30 25 28 30 25 28 30 26 27 40 26 27 40 26 27 40 32 33 34 32 33 34 32 33 34 42 43 44 42 43 44 42 43 44 18 28 30 18 28 30 18 28 30 37 45 49 37 45 49 37 45 49 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 25 45 49 25 45 49 25 45 49 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="178">-61.0391 60.6731 177.5216 62.3523 -175.9355 -59.087 177.801 -60.4868 56.3617 39.9286 -76.7479 167.2974 -82.9203 160.4033 44.4486 160.4819 43.8054 -72.1492 45.6245 155.8955 -79.235 -75.648 34.623 159.4925 167.9466 -81.7824 43.087 -14.2421 -176.1349 -130.5838 67.5233 110.5495 -51.3434 -71.8896 122.9442 43.1207 -122.0455 162.723 -2.4432 178.8157 -60.5385 59.3989 56.0095 176.6553 -63.4073 -56.7848 63.8609 -176.2017 -5.025 169.8699 156.4857 -28.6194 -7.5306 110.3185 -136.6592 177.4697 -64.6813 48.3411 14.8292 141.5645 -100.2464 -169.9991 -43.2638 74.9253 175.1464 57.5559 -61.7839 -56.538 -174.1285 66.5317 57.3021 -60.2883 -179.6282 -39.8076 -164.6289 39.922 125.2773 0.456 -154.9932 47.1137 -75.8994 168.8081 173.3644 50.3514 -64.9411 -70.2176 166.7693 51.4768 -50.7757 63.1912 -164.3866 65.7992 179.7661 -47.8116 -171.2388 -57.2719 75.1504 -68.8929 47.7337 168.0765 175.1001 -68.2733 52.0696 50.0626 166.6892 -72.968 66.6329 -174.6531 -54.0219 -174.1971 -55.4831 65.1482 -51.4758 67.2382 -172.1306 -58.8893 63.2851 -178.5913 53.7731 175.9475 -65.929 166.871 -70.9546 47.169 46.6737 -77.1172 163.103 -67.5738 168.6354 48.8555 177.4351 53.6443 -66.1356 -179.2 64.833 -58.2824 57.5708 -58.3962 178.4883 -58.5033 -174.4704 62.4142 -179.0691 -63.2208 58.0142 -58.5633 57.2849 178.52 58.0248 173.8731 -64.8919 -50.6464 75.9683 -167.8005 -174.3802 -47.7656 68.4657 70.4376 -162.9477 -46.7165 70.0006 -171.0015 -52.6137 -53.1273 65.8706 -175.7416 -169.4833 -50.4853 67.9025 -170.8357 -51.7459 70.1516 -53.468 65.6218 -172.4807 64.6633 -176.247 -54.3495</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="178">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="l301.basis" dictRef="g:primbasis">
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">465</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">465</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">791</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">465</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">1736.8187212455</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 5 out of a maximum of 318</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="153">-0.12551 0.00081 0.00172 0.00202 0.00231 0.00285 0.00320 0.00386 0.00459 0.00492 0.00546 0.00815 0.00942 0.01285 0.01540 0.01742 0.01832 0.02304 0.02451 0.02586 0.02900 0.02957 0.03085 0.03666 0.03675 0.03768 0.03775 0.03841 0.03857 0.03923 0.03956 0.04010 0.04067 0.04163 0.04362 0.04437 0.04520 0.04525 0.04549 0.04575 0.04578 0.04634 0.04654 0.04672 0.04759 0.04903 0.04970 0.05072 0.05190 0.05251 0.05443 0.05657 0.05871 0.05997 0.06229 0.06662 0.06835 0.06971 0.07109 0.07288 0.07351 0.07555 0.07619 0.07899 0.08217 0.08505 0.08919 0.09653 0.09829 0.09935 0.10342 0.10684 0.10991 0.11401 0.11719 0.11916 0.11961 0.12253 0.12286 0.12410 0.13190 0.13706 0.13991 0.14182 0.14384 0.14560 0.14838 0.15081 0.15179 0.15610 0.16306 0.16697 0.16995 0.17348 0.17639 0.18276 0.18447 0.19611 0.20650 0.21325 0.22319 0.22896 0.23380 0.23676 0.25728 0.26141 0.26222 0.26540 0.26672 0.26732 0.27059 0.27904 0.28202 0.28488 0.28671 0.29616 0.30997 0.31465 0.32092 0.32359 0.32779 0.32865 0.33078 0.33644 0.33857 0.33861 0.33928 0.33982 0.34117 0.34148 0.34205 0.34281 0.34304 0.34311 0.34377 0.34413 0.34465 0.34535 0.34551 0.34705 0.34719 0.34848 0.35000 0.35042 0.35084 0.35205 0.35290 0.35826 0.36486 0.36824 0.43936 0.49018 0.57853</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda0">5.194591840e-10</scalar>
<scalar dataType="xsd:double" dictRef="g:lambda">0.00000000e+00</scalar>
</list>
<list cmlx:templateRef="nolinear">
<scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
</list>
<list cmlx:templateRef="iteration">
<array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00007927 0.00000001</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="344">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178</array>
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000006 0.000001 0.000415 0.000079</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-1.810560e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 9 9 10 10 10 11 11 11 18 18 18 24 24 24 25 25 25 27 27 31 31 31 34 34 34 37 37 37 40 40 41 41 41 45 45 45 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="55">2 6 7 17 3 15 16 4 9 11 5 21 6 18 8 24 10 22 20 23 53 12 13 14 19 27 29 25 31 41 26 27 40 28 30 32 33 34 35 36 37 38 39 40 45 49 42 43 44 46 47 48 50 51 52</array>
<array dataType="xsd:double" dictRef="cc:distance" size="55">1.5213 1.5335 1.0928 1.0919 1.5539 1.0948 1.0932 1.5481 1.5061 1.531 1.3675 1.0933 1.5001 1.496 1.1027 1.5791 1.3757 1.0896 1.3686 1.0841 1.0918 1.0932 1.0929 1.0908 1.0939 1.5321 1.1002 1.5592 1.5389 1.5376 1.1026 1.528 1.5639 1.0931 1.0917 1.0947 1.0991 1.5247 1.094 1.0954 1.522 1.0951 1.0983 1.5398 1.5365 1.5379 1.0925 1.0877 1.0938 1.091 1.0935 1.093 1.0934 1.0946 1.0931</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="111">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="111">2 2 2 6 6 7 1 1 1 3 3 15 2 2 2 4 4 9 3 3 5 4 4 6 1 1 1 5 5 8 3 3 10 9 9 9 20 20 23 3 3 3 12 12 13 5 5 5 19 19 27 6 6 6 25 25 31 24 24 24 26 26 27 18 18 18 25 25 28 24 24 24 32 32 33 31 31 31 35 35 36 34 34 34 38 38 39 25 25 25 37 37 45 24 24 24 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 18 18 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 31 31 31 31 31 31 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="111">6 7 17 7 17 17 3 15 16 15 16 16 4 9 11 9 11 11 5 21 21 6 18 18 5 8 24 8 24 24 10 22 22 20 23 53 23 53 53 12 13 14 13 14 14 19 27 29 27 29 29 25 31 41 31 41 41 26 27 40 27 40 40 25 28 30 28 30 30 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 37 45 49 45 49 49 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52</array>
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<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="dihed">
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;9;10;11;18;24;25;27;31;34;37;40;41;45;49;7;8;12;13;14;15;16;17;19;20;21;22;23;26;28;29;30;32;33;35;36;38;39;42;43;44;46;47;48;50;51;52;53/rA:53nC0C0C0C0C0C0H0H0C0C0C0H0H0H0H0H0H0C0H0H0H0H0H0C0C0H0C0H0H0H0C0H0H0C0H0H0C0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4632,-1.6344,-.4936;-2.9244,-1.2823,-.7793;-3.4965,-.2709,.2686;-2.4551,.8687,.482;-1.1449,.8194,.0714;-.5274,-.4084,-.5474;-1.3916,-2.126,.4807;-.3529,-.1593,-1.6084;-4.6595,.4972,-.3181;-4.4006,1.4519,-1.2813;-3.8895,-.9599,1.589;-4.2681,-.2355,2.3178;-4.6642,-1.7154,1.4223;-3.0264,-1.4559,2.0391;-2.9997,-.8565,-1.7864;-3.5429,-2.1855,-.7741;-1.1376,-2.3705,-1.2336;-.3021,2.0629,.1293;-.7828,2.8266,.7503;-3.3136,1.7381,-.4771;-2.7187,1.6047,1.2474;-5.6292,.471,.1805;-5.1582,2.1854,-1.5414;.9263,-.672,.0507;1.7687,.6302,-.2009;1.6286,.8451,-1.2732;1.1555,1.8138,.5643;1.1907,1.6425,1.6442;-.279,2.4637,-.897;1.7172,2.7326,.3787;1.5553,-1.8507,-.7321;1.0292,-2.7826,-.4964;1.4198,-1.6757,-1.8099;3.0545,-2.0184,-.4564;3.4362,-2.8566,-1.0501;3.2226,-2.2922,.5921;3.8184,-.741,-.8134;4.8913,-.8743,-.6292;3.713,-.5643,-1.8937;3.3336,.5206,-.055;.802,-1.0429,1.5478;.2985,-2.0055,1.6728;1.7781,-1.1402,2.0196;.2393,-.3014,2.124;3.8501,.4936,1.4019;3.6077,-.4289,1.9335;4.9419,.5786,1.3983;3.466,1.3322,1.9915;3.9772,1.7482,-.7439;5.0628,1.616,-.8003;3.6075,1.8761,-1.7681;3.7977,2.6793,-.1971;-3.6524,1.2817,-2.0594;</scalar>
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</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.7360872 0.2028795 0.1842530</array>
</module>
</module>
<module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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<module cmlx:templateRef="l601.state">
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</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
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<array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C H H C C C H H H H H H C H H H H H C C H C H H H C H H C H H C H H C C H H H C H H H C H H H H</array>
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</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</module>
<list cmlx:templateRef="multipole" dictRef="cc:multipole">
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<scalar dataType="xsd:double" dictRef="x:dipole">10.6989</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-56.9396 -109.7909 -115.9866</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.2397 3.5026 -1.7689</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">37.2995 -15.5519 -21.7476 -8.2397 3.5026 -1.7689</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-227.9244 6.2359 -5.8204 -24.2303 38.2732 -13.2360 -19.0678 4.5407 -3.7857 13.0136</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4872.5936 -1421.4871 -774.0206 -198.4748 56.2397 -24.9201 1.6387 10.9998 -9.6545 -1172.7824 -1123.2750 -357.6167 -55.4066 20.0414 -27.1395</array>
</list>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</property>
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C20H33"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">240.21399999999988</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/20C.33H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;9;10;11;18;24;25;27;31;34;37;40;41;45;49;7;8;12;13;14;15;16;17;19;20;21;22;23;26;28;29;30;32;33;35;36;38;39;42;43;44;46;47;48;50;51;52;53/rA:53nC0C0C0C0C0C0H0H0C0C0C0H0H0H0H0H0H0C0H0H0H0H0H0C0C0H0C0H0H0H0C0H0H0C0H0H0C0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4568,-1.6274,-.4958;-2.9144,-1.2764,-.7771;-3.4816,-.2712,.2716;-2.4449,.8651,.4833;-1.1395,.8184,.0681;-.5244,-.4053,-.5518;-1.3827,-2.1171,.4786;-.3501,-.1548,-1.612;-4.6415,.4972,-.3119;-4.3832,1.4435,-1.28;-3.8691,-.9602,1.5879;-4.2454,-.2382,2.3188;-4.6422,-1.7163,1.4231;-3.004,-1.4549,2.0336;-2.9924,-.8487,-1.7825;-3.5326,-2.1789,-.7725;-1.1322,-2.3639,-1.2348;-.2992,2.059,.1258;-.7804,2.8229,.7449;-3.3052,1.7263,-.4764;-2.7098,1.6048,1.244;-5.6087,.4779,.1905;-5.1379,2.1773,-1.5437;.9206,-.6675,.047;1.7621,.628,-.2033;1.6238,.8433,-1.2759;1.1531,1.8085,.5604;1.1885,1.6358,1.6396;-.2757,2.4578,-.9002;1.7171,2.7255,.3761;1.5474,-1.8448,-.7297;1.0187,-2.7745,-.4937;1.4145,-1.671,-1.8074;3.0412,-2.0127,-.4505;3.4235,-2.8533,-1.0388;3.2065,-2.2819,.5989;3.8034,-.7405,-.8102;4.8758,-.8729,-.6275;3.6965,-.5644,-1.8897;3.3202,.5165,-.0539;.7922,-1.0311,1.5399;.2936,-1.9952,1.6687;1.7663,-1.1211,2.0163;.2235,-.2897,2.1092;3.8318,.4862,1.3993;3.5942,-.4391,1.9269;4.9224,.5762,1.3979;3.4436,1.3201,1.9912;3.9645,1.7403,-.737;5.049,1.6063,-.792;3.597,1.8711,-1.7606;3.7869,2.6701,-.1887;-3.6327,1.2668,-2.0539;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.7408636 0.2045012 0.1857491</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</property>
</atom>
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</property>
</atom>
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</property>
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</atom>
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</atom>
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C20H33"/>
<property dictRef="cml:molmass">
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</property>
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;9;10;11;18;24;25;27;31;34;37;40;41;45;49;7;8;12;13;14;15;16;17;19;20;21;22;23;26;28;29;30;32;33;35;36;38;39;42;43;44;46;47;48;50;51;52;53/rA:53nC0C0C0C0C0C0H0H0C0C0C0H0H0H0H0H0H0C0H0H0H0H0H0C0C0H0C0H0H0H0C0H0H0C0H0H0C0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4508,-1.6201,-.5006;-2.9056,-1.2698,-.7747;-3.4663,-.2724,.277;-2.4337,.8617,.4849;-1.1344,.8185,.0607;-.5218,-.4016,-.5606;-1.3722,-2.107,.4745;-.3471,-.1501,-1.6199;-4.6244,.4997,-.2976;-4.3726,1.4296,-1.2798;-3.8443,-.9631,1.5899;-4.2173,-.2445,2.3244;-4.6156,-1.7204,1.4283;-2.9758,-1.4561,2.0287;-2.9875,-.8386,-1.7777;-3.5236,-2.1716,-.7717;-1.1285,-2.3578,-1.2384;-.2964,2.0565,.1158;-.7792,2.8229,.7291;-3.3006,1.711,-.4781;-2.7,1.6082,1.238;-5.5821,.5009,.2221;-5.1235,2.1657,-1.5436;.9146,-.6624,.0408;1.7562,.6267,-.2066;1.622,.8429,-1.2795;1.1495,1.804,.5551;1.1809,1.6286,1.6336;-.2687,2.4497,-.9113;1.7166,2.7193,.3751;1.5405,-1.8383,-.7297;1.0085,-2.766,-.4954;1.4124,-1.6647,-1.8074;3.0288,-2.0067,-.4443;3.4129,-2.8507,-1.0246;3.1888,-2.2692,.6071;3.7894,-.7394,-.8071;4.8618,-.8709,-.6281;3.6786,-.563,-1.8856;3.3079,.5122,-.0507;.7803,-1.0183,1.5302;.308,-1.9946,1.6622;1.7505,-1.0763,2.0183;.1847,-.2887,2.0864;3.8135,.4748,1.3996;3.5944,-.4614,1.915;4.9014,.5855,1.4025;3.4087,1.2932,2.0004;3.9545,1.734,-.7246;5.0377,1.5959,-.7807;3.5877,1.8728,-1.7465;3.7817,2.6604,-.1707;-3.6244,1.2417,-2.0525;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.7455558 0.2060413 0.1871989</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</atom>
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</property>
<formula convention="iupac:inchi" inline="InChI=1/20C.33H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;9;10;11;18;24;25;27;31;34;37;40;41;45;49;7;8;12;13;14;15;16;17;19;20;21;22;23;26;28;29;30;32;33;35;36;38;39;42;43;44;46;47;48;50;51;52;53/rA:53nC0C0C0C0C0C0H0H0C0C0C0H0H0H0H0H0H0C0H0H0H0H0H0C0C0H0C0H0H0H0C0H0H0C0H0H0C0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.451,-1.621,-.4958;-2.9058,-1.2716,-.7714;-3.4671,-.2718,.2774;-2.4341,.8624,.4846;-1.1347,.8184,.0607;-.5223,-.4024,-.5595;-1.3725,-2.1043,.4812;-.3493,-.1525,-1.6195;-4.6237,.502,-.2988;-4.3715,1.4256,-1.2867;-3.8471,-.9597,1.5914;-4.2198,-.2392,2.3243;-4.6192,-1.7162,1.4304;-2.9796,-1.4531,2.0316;-2.9873,-.8433,-1.7756;-3.5237,-2.1734,-.7662;-1.1285,-2.3611,-1.2309;-.2964,2.0563,.1158;-.7795,2.8233,.7281;-3.3007,1.7083,-.4826;-2.7011,1.6107,1.2356;-5.5792,.5114,.2248;-5.1205,2.163,-1.5523;.9151,-.6629,.0402;1.756,.6268,-.2061;1.6216,.8444,-1.2787;1.1486,1.8027,.5574;1.1777,1.6245,1.6355;-.2669,2.449,-.9115;1.7163,2.7183,.3806;1.541,-1.8373,-.7326;1.0092,-2.7655,-.5001;1.413,-1.6616,-1.81;3.0293,-2.006,-.4472;3.4137,-2.8492,-1.0286;3.1889,-2.2699,.6038;3.79,-.7381,-.8082;4.8623,-.8696,-.6287;3.6797,-.5604,-1.8864;3.308,.5127,-.0505;.7825,-1.0204,1.5297;.3247,-2.0037,1.6608;1.7521,-1.0628,2.0205;.1743,-.2996,2.0837;3.814,.4738,1.3998;3.6001,-.4653,1.9122;4.9013,.5902,1.4029;3.4051,1.2881,2.0034;3.9539,1.7355,-.7231;5.037,1.5976,-.7804;3.5861,1.8758,-1.7445;3.7814,2.6611,-.1677;-3.6236,1.2334,-2.0585;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.7454241 0.2059885 0.1871866</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-1.451043" y3="-1.620992" z3="-0.495756">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="-2.905833" y3="-1.271563" z3="-0.771414">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-3.467124" y3="-0.271814" z3="0.277434">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-2.434109" y3="0.862443" z3="0.484598">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="-1.134705" y3="0.81844" z3="0.060737">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a6" x3="-0.522287" y3="-0.402389" z3="-0.559486">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a7" x3="-1.372458" y3="-2.104267" z3="0.481214">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a8" x3="-0.349344" y3="-0.1525" z3="-1.619455">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a9" x3="-4.623679" y3="0.501991" z3="-0.298793">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a10" x3="-4.371492" y3="1.425595" z3="-1.286657">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="-3.847149" y3="-0.959656" z3="1.591355">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a12" x3="-4.219758" y3="-0.239238" z3="2.324277">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a13" x3="-4.619225" y3="-1.716178" z3="1.43038">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a14" x3="-2.979606" y3="-1.453085" z3="2.03163">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a15" x3="-2.98729" y3="-0.843337" z3="-1.775646">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a16" x3="-3.52373" y3="-2.173411" z3="-0.76618">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="-1.128529" y3="-2.361146" z3="-1.230934">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="-0.296444" y3="2.056336" z3="0.115773">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="-0.779546" y3="2.823264" z3="0.728138">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="-3.300669" y3="1.708341" z3="-0.482573">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="-2.70106" y3="1.610745" z3="1.23561">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a22" x3="-5.57919" y3="0.511421" z3="0.224786">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a25" x3="1.756037" y3="0.626808" z3="-0.206096">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a26" x3="1.621643" y3="0.844369" z3="-1.278658">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a27" x3="1.148579" y3="1.802712" z3="0.557371">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a29" x3="-0.266947" y3="2.449037" z3="-0.911496">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a35" x3="3.41371" y3="-2.849157" z3="-1.028627">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="3.188873" y3="-2.269942" z3="0.603823">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a37" x3="3.789993" y3="-0.738066" z3="-0.80817">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a38" x3="4.862297" y3="-0.869577" z3="-0.628749">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a39" x3="3.679665" y3="-0.56039" z3="-1.886418">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a40" x3="3.307962" y3="0.512699" z3="-0.05047">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a41" x3="0.782457" y3="-1.020427" z3="1.529681">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="0.324684" y3="-2.003731" z3="1.660806">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="1.752149" y3="-1.06278" z3="2.020493">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="0.174303" y3="-0.299601" z3="2.083745">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a45" x3="3.814042" y3="0.473777" z3="1.399821">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="3.600143" y3="-0.465315" z3="1.912217">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a47" x3="4.901335" y3="0.590248" z3="1.402932">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="3.405064" y3="1.288143" z3="2.003377">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a49" x3="3.953852" y3="1.735533" z3="-0.723147">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a50" x3="5.036997" y3="1.597631" z3="-0.780392">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a51" x3="3.58613" y3="1.87583" z3="-1.74452">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a52" x3="3.781376" y3="2.661113" z3="-0.167695">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a53" x3="-3.623597" y3="1.233358" z3="-2.058454">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C20H33"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">240.21399999999988</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/20C.33H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;9;10;11;18;24;25;27;31;34;37;40;41;45;49;7;8;12;13;14;15;16;17;19;20;21;22;23;26;28;29;30;32;33;35;36;38;39;42;43;44;46;47;48;50;51;52;53/rA:53nC0C0C0C0C0C0H0H0C0C0C0H0H0H0H0H0H0C0H0H0H0H0H0C0C0H0C0H0H0H0C0H0H0C0H0H0C0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.451,-1.621,-.4958;-2.9058,-1.2716,-.7714;-3.4671,-.2718,.2774;-2.4341,.8624,.4846;-1.1347,.8184,.0607;-.5223,-.4024,-.5595;-1.3725,-2.1043,.4812;-.3493,-.1525,-1.6195;-4.6237,.502,-.2988;-4.3715,1.4256,-1.2867;-3.8471,-.9597,1.5914;-4.2198,-.2392,2.3243;-4.6192,-1.7162,1.4304;-2.9796,-1.4531,2.0316;-2.9873,-.8433,-1.7756;-3.5237,-2.1734,-.7662;-1.1285,-2.3611,-1.2309;-.2964,2.0563,.1158;-.7795,2.8233,.7281;-3.3007,1.7083,-.4826;-2.7011,1.6107,1.2356;-5.5792,.5114,.2248;-5.1205,2.163,-1.5523;.9151,-.6629,.0402;1.756,.6268,-.2061;1.6216,.8444,-1.2787;1.1486,1.8027,.5574;1.1777,1.6245,1.6355;-.2669,2.449,-.9115;1.7163,2.7183,.3806;1.541,-1.8373,-.7326;1.0092,-2.7655,-.5001;1.413,-1.6616,-1.81;3.0293,-2.006,-.4472;3.4137,-2.8492,-1.0286;3.1889,-2.2699,.6038;3.79,-.7381,-.8082;4.8623,-.8696,-.6287;3.6797,-.5604,-1.8864;3.308,.5127,-.0505;.7825,-1.0204,1.5297;.3247,-2.0037,1.6608;1.7521,-1.0628,2.0205;.1743,-.2996,2.0837;3.814,.4738,1.3998;3.6001,-.4653,1.9122;4.9013,.5902,1.4029;3.4051,1.2881,2.0034;3.9539,1.7355,-.7231;5.037,1.5976,-.7804;3.5861,1.8758,-1.7445;3.7814,2.6611,-.1677;-3.6236,1.2334,-2.0585;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.7454241 0.2059885 0.1871866</array>
</module>
</module>
<module cmlx:templateRef="l401"/>
<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=111</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   162 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  0 Test12= 2.96D-14 1.00D-09 XBig12= 1.28D-01 1.27D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   156 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  1 Test12= 2.96D-14 1.00D-09 XBig12= 2.18D-02 3.37D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  2 Test12= 2.96D-14 1.00D-09 XBig12= 1.58D-04 1.22D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  3 Test12= 2.96D-14 1.00D-09 XBig12= 5.29D-07 5.31D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  4 Test12= 2.96D-14 1.00D-09 XBig12= 8.63D-10 2.29D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">107 vectors produced by pass  5 Test12= 2.96D-14 1.00D-09 XBig12= 8.75D-13 7.17D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass  6 Test12= 2.96D-14 1.00D-09 XBig12= 8.21D-16 2.52D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 6.11D-16</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   892 with   162 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
</list>
</module>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="53">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</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="53">6 6 6 6 6 6 1 1 6 6 6 1 1 1 1 1 1 6 1 1 1 1 1 6 6 1 6 1 1 1 6 1 1 6 1 1 6 1 1 6 6 1 1 1 6 1 1 1 6 1 1 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000789584 0.003849890 -0.000100908</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001642781 0.001996894 0.002664370</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001374222 -0.000215058 0.000261151</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000384123 -0.002624453 -0.002545212</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000349292 -0.000535349 -0.000704967</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000634644 -0.001134802 0.002131226</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000059748 0.000646683 -0.000295717</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000024499 0.000205691 0.000852290</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004626133 0.001882216 -0.000878018</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000043038 -0.001814201 0.002964901</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000731081 0.001552078 -0.002773901</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000520847 -0.000739386 -0.000972936</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000980680 0.000919259 -0.000011760</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000649524 0.000641128 -0.000754529</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000051893 0.000035993 0.000851803</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000654473 0.000965243 0.000194916</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000108409 0.000775854 0.000537953</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001690460 -0.002821368 0.000678935</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000318856 -0.000850597 -0.000635586</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000810704 -0.002549128 0.000217714</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000045140 -0.000090051 -0.000518258</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000845566 0.000029046 -0.000350384</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000708349 -0.000895675 0.000339906</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000175350 0.000459764 0.000746731</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012956 -0.001134663 0.002107421</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000051877 -0.000207364 0.000202684</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001723679 -0.003002189 -0.002175596</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000070607 -0.000229396 -0.000594695</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000156900 -0.000850126 0.001091776</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000226731 -0.000744839 -0.000099559</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001459497 0.002734044 0.001670418</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000148671 0.000834902 0.000052329</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000112735 0.000149842 0.001028413</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001614586 0.003688859 -0.000575027</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000509443 0.001048164 0.000621383</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000298445 0.000474033 -0.000798489</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002973340 0.000408458 0.002002435</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001153417 0.000268480 -0.000049450</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000144480 0.000044249 0.001070420</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000124651 -0.000148678 0.000498592</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000229922 0.001592449 -0.004420157</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000347488 0.000553100 -0.000242251</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000153996 0.000106728 -0.000585216</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000237877 -0.000188071 -0.000824555</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001659418 0.000225676 -0.003743060</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000140147 0.000378751 -0.000545400</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001172675 -0.000065692 -0.000246868</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000174229 -0.000729595 -0.000813927</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001977552 -0.003064101 0.001452262</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001232874 -0.000121782 0.000221786</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000300209 -0.000328458 0.001169772</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000063330 -0.001043627 -0.000311761</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000258287 -0.000338825 0.000936599</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.004626133</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.001307934</scalar>
</list>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-781.562959830</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT14452S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-04-20T21:41:17.000</scalar>
</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="20">1 2 3 4 5 6 9 10 11 18 24 25 27 31 34 37 40 41 45 49</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="20">C C C C C C C C C C C C C C C C C C C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="20">0.063836 0.065067 -0.081829 -0.150750 0.215494 0.003170 0.266979 0.281454 0.102779 0.022991 -0.014615 0.029428 0.055379 0.019908 0.022736 0.039107 -0.026908 0.032132 0.027289 0.026353</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 cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
</module>
</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="53">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C H H C C C H H H H H H C H H H H H C C H C H H H C H H C H H C H H C C H H H C H H H C H H H H</array>
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</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">0.000 0.000 0.000 0.000 0.000 0.000</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">379.980 -4.187 279.731 5.412 -8.450 268.065</array>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">-10.4788 2.2108 -1.1052</array>
<scalar dataType="xsd:double" dictRef="x:dipole">10.7664</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-57.2787 -109.9983 -115.9731</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.4188 3.4997 -1.7990</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">37.1380 -15.5815 -21.5564 -8.4188 3.4997 -1.7990</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-226.4385 6.0184 -6.0659 -24.3635 39.2962 -12.5564 -19.3482 4.5482 -3.6485 12.8843</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4803.6684 -1402.7246 -769.3459 -202.0894 54.1830 -25.1344 1.4455 11.6944 -9.7841 -1154.3834 -1105.0675 -354.1106 -54.1691 19.4725 -26.8552</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:virtualorbs">
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<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">1a-2a</scalar>
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<module cmlx:templateRef="l101.redundantcoords">
<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
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<list cmlx:templateRef="rest">
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<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
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<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 9 9 10 10 10 11 11 11 18 18 18 24 24 24 25 25 25 27 27 31 31 31 34 34 34 37 37 37 40 40 41 41 41 45 45 45 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="55">2 6 7 17 3 15 16 4 9 11 5 21 6 18 8 24 10 22 20 23 53 12 13 14 19 27 29 25 31 41 26 27 40 28 30 32 33 34 35 36 37 38 39 40 45 49 42 43 44 46 47 48 50 51 52</array>
<array dataType="xsd:double" dictRef="cc:distance" size="55">1.5213 1.5335 1.0928 1.0919 1.5539 1.0948 1.0932 1.5481 1.5061 1.531 1.3675 1.0933 1.5001 1.496 1.1027 1.5791 1.3757 1.0896 1.3686 1.0841 1.0918 1.0932 1.0929 1.0908 1.0939 1.5321 1.1002 1.5592 1.5389 1.5376 1.1026 1.528 1.5639 1.0931 1.0917 1.0947 1.0991 1.5247 1.094 1.0954 1.522 1.0951 1.0983 1.5398 1.5365 1.5379 1.0925 1.0877 1.0938 1.091 1.0935 1.093 1.0934 1.0946 1.0931</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="111">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="111">2 2 2 6 6 7 1 1 1 3 3 15 2 2 2 4 4 9 3 3 5 4 4 6 1 1 1 5 5 8 3 3 10 9 9 9 20 20 23 3 3 3 12 12 13 5 5 5 19 19 27 6 6 6 25 25 31 24 24 24 26 26 27 18 18 18 25 25 28 24 24 24 32 32 33 31 31 31 35 35 36 34 34 34 38 38 39 25 25 25 37 37 45 24 24 24 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 18 18 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 31 31 31 31 31 31 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="111">6 7 17 7 17 17 3 15 16 15 16 16 4 9 11 9 11 11 5 21 21 6 18 18 5 8 24 8 24 24 10 22 22 20 23 53 23 53 53 12 13 14 13 14 14 19 27 29 27 29 29 25 31 41 31 41 41 26 27 40 27 40 40 25 28 30 28 30 30 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 37 45 49 45 49 49 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52</array>
<array dataType="xsd:double" dictRef="cc:angle" size="111">112.8983 109.4102 108.4291 110.1834 109.3769 106.3147 111.7701 109.0992 110.4955 109.9146 108.866 106.56 108.7043 110.4681 112.3261 100.7879 112.3317 111.6269 124.6809 115.4984 117.8373 122.8389 119.63 117.3794 112.4755 108.3622 113.8553 106.0842 110.4179 105.0501 118.6133 119.604 120.0004 81.9663 120.3945 120.9969 122.9552 85.166 114.8238 111.3412 111.0977 110.6219 108.3097 107.3719 107.9495 110.6874 113.7093 106.0234 111.7923 106.5171 107.6335 107.1289 107.7837 109.1308 109.4239 113.0719 110.1257 104.5429 110.0731 117.3324 106.6029 103.4237 113.6379 110.9983 109.6588 107.7558 110.8989 110.9639 106.4128 110.0489 108.8348 112.7949 106.6881 109.9171 108.3504 109.195 110.3931 110.5666 105.8453 109.9017 110.8225 110.5169 108.5035 113.7992 106.1778 108.872 108.6771 108.7212 115.0001 108.3752 109.9244 107.4086 107.1377 111.2053 111.6728 112.6701 106.5201 107.419 107.0241 113.6117 109.1156 112.2764 106.5765 107.9764 106.9244 109.7961 111.6528 112.6277 107.4643 106.8396 108.2163</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="111">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="178">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="178">6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 1 1 1 15 15 15 16 16 16 2 2 9 9 11 11 2 2 4 4 11 11 2 2 2 4 4 4 9 9 9 3 3 21 21 4 4 4 18 18 18 4 4 4 6 6 6 1 1 1 5 5 5 8 8 8 3 3 3 22 22 22 5 5 5 19 19 19 29 29 29 6 6 6 31 31 31 41 41 41 6 6 6 25 25 25 41 41 41 6 6 6 25 25 25 31 31 31 24 24 24 26 26 26 40 40 40 24 24 24 26 26 26 27 27 27 24 24 24 32 32 32 33 33 33 31 31 31 35 35 35 36 36 36 34 34 34 38 38 38 39 39 39 25 25 25 37 37 37 49 49 49 25 25 25 37 37 37 45 45 45</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="178">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="178">2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 5 5 5 5 6 6 6 6 6 6 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 10 10 10 10 10 10 27 27 27 27 27 27 27 27 27 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 41 41 41 41 41 41 41 41 41 27 27 27 27 27 27 27 27 27 40 40 40 40 40 40 40 40 40 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="178">3 15 16 3 15 16 3 15 16 5 8 24 5 8 24 5 8 24 4 9 11 4 9 11 4 9 11 5 21 5 21 5 21 10 22 10 22 10 22 12 13 14 12 13 14 12 13 14 6 18 6 18 1 8 24 1 8 24 19 27 29 19 27 29 25 31 41 25 31 41 25 31 41 20 23 53 20 23 53 25 28 30 25 28 30 25 28 30 26 27 40 26 27 40 26 27 40 32 33 34 32 33 34 32 33 34 42 43 44 42 43 44 42 43 44 18 28 30 18 28 30 18 28 30 37 45 49 37 45 49 37 45 49 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 25 45 49 25 45 49 25 45 49 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="178">-61.4584 60.3062 177.1422 61.6305 -176.6048 -59.7688 177.184 -61.0514 55.7847 40.0956 -76.8553 166.6619 -82.5627 160.4864 44.0037 160.915 43.964 -72.5187 45.8236 155.5358 -79.1151 -75.4702 34.2421 159.5912 168.1605 -82.1273 43.2218 -14.0472 -177.6123 -130.1726 66.2624 110.8882 -52.6769 -69.6194 125.5781 45.1881 -119.6143 164.6365 -0.1659 178.7903 -60.3953 59.4806 55.87 176.6844 -63.4396 -56.4967 64.3177 -175.8063 -5.4848 169.919 157.7298 -26.8664 -7.29 111.0104 -135.6805 177.209 -64.4907 48.8184 13.601 140.4169 -101.5262 -170.7474 -43.9315 74.1255 175.5665 57.9012 -61.685 -56.7983 -174.4636 65.9502 57.169 -60.4963 179.9175 -41.3529 -165.0031 38.0398 123.3877 -0.2625 -157.2196 47.5891 -75.2897 169.2779 173.8252 50.9464 -64.486 -69.5359 167.5853 52.1529 -50.6234 63.5237 -164.4554 65.9641 -179.8888 -47.8679 -170.8903 -56.7432 75.2777 -68.5971 47.9839 168.2602 175.2305 -68.1885 52.0878 50.356 166.937 -72.7867 69.6779 -171.4807 -50.9888 -171.2049 -52.3634 68.1284 -48.4485 70.3929 -169.1152 -59.1831 62.977 -178.9762 53.6428 175.8028 -66.1504 166.9049 -70.935 47.1118 47.103 -76.6108 163.5547 -67.3508 168.9354 49.1008 177.4904 53.7766 -66.0579 -179.6554 64.3766 -58.6172 57.1287 -58.8393 178.1669 -59.1015 -175.0695 61.9367 -178.4485 -62.412 58.6974 -57.8308 58.2056 179.315 58.8076 174.8441 -64.0465 -51.3591 75.3306 -168.4295 -175.1095 -48.4198 67.8201 69.6534 -163.6569 -47.4171 72.1685 -169.0783 -50.7238 -50.9053 67.8478 -173.7976 -167.3154 -48.5623 69.7923 -170.3484 -51.2656 70.7308 -53.0519 66.0309 -171.9727 65.0095 -175.9077 -53.9113</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="178">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">saddle point</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="153">-0.11420 0.00088 0.00181 0.00211 0.00236 0.00254 0.00330 0.00412 0.00471 0.00530 0.00575 0.00846 0.00992 0.01322 0.01576 0.01795 0.01885 0.02375 0.02448 0.02614 0.02923 0.03017 0.03190 0.03694 0.03752 0.03830 0.03834 0.03880 0.03892 0.03967 0.04039 0.04049 0.04131 0.04252 0.04416 0.04496 0.04544 0.04565 0.04592 0.04606 0.04641 0.04659 0.04681 0.04746 0.04803 0.04988 0.05085 0.05205 0.05312 0.05386 0.05582 0.05841 0.06024 0.06133 0.06383 0.06812 0.06975 0.07114 0.07159 0.07372 0.07438 0.07547 0.07685 0.08001 0.08317 0.08598 0.09034 0.09805 0.09942 0.10073 0.10439 0.10852 0.11233 0.11696 0.11882 0.12105 0.12302 0.12438 0.12468 0.12726 0.13403 0.13957 0.14163 0.14335 0.14561 0.14775 0.15021 0.15269 0.15403 0.15827 0.16448 0.17067 0.17240 0.17639 0.17914 0.18804 0.19163 0.20031 0.21448 0.21985 0.23123 0.24046 0.24593 0.24862 0.26935 0.27347 0.27604 0.27813 0.27824 0.27974 0.28427 0.29163 0.29507 0.29759 0.29913 0.30997 0.31835 0.31989 0.32482 0.32802 0.33088 0.33193 0.33420 0.33919 0.34115 0.34149 0.34173 0.34300 0.34316 0.34447 0.34457 0.34575 0.34586 0.34647 0.34655 0.34680 0.34718 0.34815 0.34912 0.34934 0.34987 0.35000 0.35243 0.35295 0.35340 0.35485 0.35529 0.36043 0.36807 0.37243 0.45514 0.50510 0.59637</array>
<module cmlx:templateRef="negativeeigenvaluelist">
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R19       D74       A37       D77       A31</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                   -0.80167  -0.23623  -0.19683  -0.17189   0.16288</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">A38       A34       R17       D79       R11</scalar>
</module>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 78.18 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">0.00008209 0.00000001</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="344">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178</array>
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000006 0.000001 0.000483 0.000082</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-1.664540e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 9 9 10 10 10 11 11 11 18 18 18 24 24 24 25 25 25 27 27 31 31 31 34 34 34 37 37 37 40 40 41 41 41 45 45 45 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="55">2 6 7 17 3 15 16 4 9 11 5 21 6 18 8 24 10 22 20 23 53 12 13 14 19 27 29 25 31 41 26 27 40 28 30 32 33 34 35 36 37 38 39 40 45 49 42 43 44 46 47 48 50 51 52</array>
<array dataType="xsd:double" dictRef="cc:distance" size="55">1.5213 1.5335 1.0928 1.0919 1.5539 1.0948 1.0932 1.5481 1.5061 1.531 1.3675 1.0933 1.5001 1.496 1.1027 1.5791 1.3757 1.0896 1.3686 1.0841 1.0918 1.0932 1.0929 1.0908 1.0939 1.5321 1.1002 1.5592 1.5389 1.5376 1.1026 1.528 1.5639 1.0931 1.0917 1.0947 1.0991 1.5247 1.094 1.0954 1.522 1.0951 1.0983 1.5398 1.5365 1.5379 1.0925 1.0877 1.0938 1.091 1.0935 1.093 1.0934 1.0946 1.0931</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="111">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="111">2 2 2 6 6 7 1 1 1 3 3 15 2 2 2 4 4 9 3 3 5 4 4 6 1 1 1 5 5 8 3 3 10 9 9 9 20 20 23 3 3 3 12 12 13 5 5 5 19 19 27 6 6 6 25 25 31 24 24 24 26 26 27 18 18 18 25 25 28 24 24 24 32 32 33 31 31 31 35 35 36 34 34 34 38 38 39 25 25 25 37 37 45 24 24 24 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 18 18 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 31 31 31 31 31 31 34 34 34 34 34 34 37 37 37 37 37 37 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="111">6 7 17 7 17 17 3 15 16 15 16 16 4 9 11 9 11 11 5 21 21 6 18 18 5 8 24 8 24 24 10 22 22 20 23 53 23 53 53 12 13 14 13 14 14 19 27 29 27 29 29 25 31 41 31 41 41 26 27 40 27 40 40 25 28 30 28 30 30 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 37 45 49 45 49 49 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52</array>
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<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="177">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="177">6 6 6 7 7 7 17 17 17 2 2 2 7 7 7 17 17 17 1 1 1 15 15 15 16 16 16 2 2 9 9 11 11 2 2 4 4 11 11 2 2 2 4 4 4 9 9 9 3 3 21 21 4 4 4 18 18 18 4 4 4 6 6 6 1 1 1 5 5 5 8 8 8 3 3 3 22 22 22 5 5 5 19 19 19 29 29 29 6 6 6 31 31 31 41 41 41 6 6 6 25 25 25 41 41 41 6 6 6 25 25 25 31 31 31 24 24 24 26 26 26 40 40 40 24 24 24 26 26 26 27 27 27 24 24 24 32 32 32 33 33 33 31 31 31 35 35 35 36 36 36 34 34 34 38 38 38 39 39 39 25 25 25 37 37 37 49 49 49 25 25 25 37 37 37 45 45</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="177">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="177">2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 5 5 5 5 6 6 6 6 6 6 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 10 10 10 10 10 10 27 27 27 27 27 27 27 27 27 25 25 25 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 41 41 41 41 41 41 41 41 41 27 27 27 27 27 27 27 27 27 40 40 40 40 40 40 40 40 40 34 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 37 40 40 40 40 40 40 40 40 40 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="177">3 15 16 3 15 16 3 15 16 5 8 24 5 8 24 5 8 24 4 9 11 4 9 11 4 9 11 5 21 5 21 5 21 10 22 10 22 10 22 12 13 14 12 13 14 12 13 14 6 18 6 18 1 8 24 1 8 24 19 27 29 19 27 29 25 31 41 25 31 41 25 31 41 20 23 53 20 23 53 25 28 30 25 28 30 25 28 30 26 27 40 26 27 40 26 27 40 32 33 34 32 33 34 32 33 34 42 43 44 42 43 44 42 43 44 18 28 30 18 28 30 18 28 30 37 45 49 37 45 49 37 45 49 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 25 45 49 25 45 49 25 45 49 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="177">-61.4584 60.3062 177.1422 61.6305 -176.6048 -59.7688 177.184 -61.0514 55.7847 40.0956 -76.8553 166.6619 -82.5627 160.4864 44.0037 160.915 43.964 -72.5187 45.8236 155.5358 -79.1151 -75.4702 34.2421 159.5912 168.1605 -82.1273 43.2218 -14.0472 -177.6123 -130.1726 66.2624 110.8882 -52.6769 -69.6194 125.5781 45.1881 -119.6143 164.6365 -0.1659 178.7903 -60.3953 59.4806 55.87 176.6844 -63.4396 -56.4967 64.3177 -175.8063 -5.4848 169.919 157.7298 -26.8664 -7.29 111.0104 -135.6805 177.209 -64.4907 48.8184 13.601 140.4169 -101.5262 -170.7474 -43.9315 74.1255 175.5665 57.9012 -61.685 -56.7983 -174.4636 65.9502 57.169 -60.4963 179.9175 -41.3529 -165.0031 38.0398 123.3877 -0.2625 -157.2196 47.5891 -75.2897 169.2779 173.8252 50.9464 -64.486 -69.5359 167.5853 52.1529 -50.6234 63.5237 -164.4554 65.9641 -179.8888 -47.8679 -170.8903 -56.7432 75.2777 -68.5971 47.9839 168.2602 175.2305 -68.1885 52.0878 50.356 166.937 -72.7867 69.6779 -171.4807 -50.9888 -171.2049 -52.3634 68.1284 -48.4485 70.3929 -169.1152 -59.1831 62.977 -178.9762 53.6428 175.8028 -66.1504 166.9049 -70.935 47.1118 47.103 -76.6108 163.5547 -67.3508 168.9354 49.1008 177.4904 53.7766 -66.0579 -179.6554 64.3766 -58.6172 57.1287 -58.8393 178.1669 -59.1015 -175.0695 61.9367 -178.4485 -62.412 58.6974 -57.8308 58.2056 179.315 58.8076 174.8441 -64.0465 -51.3591 75.3306 -168.4295 -175.1095 -48.4198 67.8201 69.6534 -163.6569 -47.4171 72.1685 -169.0783 -50.7238 -50.9053 67.8478 -173.7976 -167.3154 -48.5623 69.7923 -170.3484 -51.2656 70.7308 -53.0519 66.0309 -171.9727 65.0095 -175.9077</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="177">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
</module>
<scalar dictRef="l103.converged.count">1</scalar>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d,p)</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">465</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">465</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">465</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">791</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">465</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">76</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">1748.2461945058</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.7454241 0.2059885 0.1871866</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">-781.562959830</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=111</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   162 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  0 Test12= 2.96D-14 1.00D-09 XBig12= 2.76D+02 7.44D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   159 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  1 Test12= 2.96D-14 1.00D-09 XBig12= 2.87D+01 6.70D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  2 Test12= 2.96D-14 1.00D-09 XBig12= 2.04D-01 4.96D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  3 Test12= 2.96D-14 1.00D-09 XBig12= 6.32D-04 1.80D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  4 Test12= 2.96D-14 1.00D-09 XBig12= 9.64D-07 7.41D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">105 vectors produced by pass  5 Test12= 2.96D-14 1.00D-09 XBig12= 1.02D-09 2.11D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass  6 Test12= 2.96D-14 1.00D-09 XBig12= 9.83D-13 7.80D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  7 Test12= 2.96D-14 1.00D-09 XBig12= 8.94D-16 2.07D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   907 with   162 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      213.62 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">PT10984S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-04-20T21:53:16.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="76">-10.47970 -10.43564 -10.43254 -10.43185 -10.40992 -10.39053 -10.38796 -10.38061 -10.37592 -10.37351 -10.37163 -10.35372 -10.35245 -10.34864 -10.33788 -10.33683 -10.32599 -10.32073 -10.31491 -10.31387 -1.05990 -1.01378 -0.96834 -0.95239 -0.93133 -0.90241 -0.89968 -0.86625 -0.84124 -0.81866 -0.80426 -0.78845 -0.78751 -0.77907 -0.75052 -0.73906 -0.69441 -0.68343 -0.67104 -0.65463 -0.64131 -0.63312 -0.62218 -0.60994 -0.59602 -0.58812 -0.57958 -0.57088 -0.56414 -0.55900 -0.55372 -0.54643 -0.54069 -0.53218 -0.52958 -0.52170 -0.51434 -0.51337 -0.50678 -0.50111 -0.49167 -0.48748 -0.48257 -0.47449 -0.46748 -0.46360 -0.45930 -0.45135 -0.44166 -0.43706 -0.43345 -0.43090 -0.40970 -0.40586 -0.38944 -0.38804</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="389">-0.25011 -0.16907 -0.04265 -0.03371 -0.02115 -0.01394 -0.00710 -0.00329 0.00927 0.01569 0.01924 0.02390 0.02725 0.03117 0.03603 0.04181 0.04771 0.05153 0.05438 0.05990 0.06145 0.06786 0.07017 0.07587 0.08244 0.08567 0.09027 0.09755 0.10409 0.10852 0.11020 0.11325 0.11756 0.12132 0.12731 0.13294 0.13390 0.13874 0.14270 0.14425 0.15658 0.15932 0.16281 0.16544 0.17133 0.17675 0.18510 0.18659 0.19349 0.19959 0.20636 0.21415 0.22951 0.24048 0.24354 0.25600 0.27970 0.33361 0.37167 0.37799 0.38905 0.39735 0.40756 0.41666 0.42074 0.42690 0.43003 0.43867 0.44708 0.45051 0.46565 0.47424 0.47956 0.49311 0.49593 0.50308 0.51620 0.53363 0.54491 0.54751 0.55065 0.56137 0.57382 0.57706 0.58520 0.59251 0.59815 0.60693 0.61572 0.61971 0.63133 0.64371 0.64992 0.65230 0.65688 0.66683 0.67260 0.67432 0.68671 0.69260 0.69981 0.70781 0.72009 0.73249 0.74200 0.74292 0.74534 0.75011 0.76123 0.76756 0.76975 0.77205 0.77996 0.78672 0.79167 0.79289 0.79596 0.80435 0.81339 0.81632 0.82116 0.82424 0.83083 0.83281 0.84207 0.84677 0.84845 0.85538 0.86748 0.87288 0.87503 0.88660 0.89177 0.89420 0.89625 0.90321 0.92184 0.92880 0.93317 0.93831 0.94781 0.96240 0.96835 0.97674 0.99357 1.01224 1.02746 1.03591 1.05161 1.08562 1.10184 1.12022 1.13134 1.13991 1.16071 1.17458 1.19010 1.22252 1.23049 1.25721 1.26068 1.28003 1.29991 1.31855 1.33674 1.35177 1.35852 1.36584 1.39883 1.41608 1.42207 1.43726 1.45774 1.47567 1.49677 1.50318 1.50846 1.52350 1.54884 1.57160 1.57670 1.59354 1.60731 1.61868 1.63276 1.63762 1.64794 1.65118 1.67096 1.67795 1.68569 1.68915 1.69782 1.71746 1.72459 1.73615 1.74235 1.75413 1.76092 1.76809 1.77660 1.78078 1.78521 1.79032 1.79385 1.79811 1.81308 1.81429 1.82716 1.83246 1.84720 1.85858 1.86049 1.86790 1.87653 1.88769 1.89712 1.90678 1.90921 1.91901 1.92856 1.93560 1.95476 1.96069 1.97108 1.98276 1.99111 1.99599 1.99992 2.00545 2.00629 2.01794 2.02702 2.03486 2.03899 2.04714 2.05326 2.05978 2.06543 2.07209 2.08168 2.08509 2.08938 2.09892 2.10555 2.11013 2.12160 2.13528 2.13998 2.14645 2.15286 2.16029 2.16675 2.17444 2.17933 2.19471 2.19546 2.20899 2.22444 2.23175 2.25198 2.26175 2.26523 2.28145 2.28447 2.29491 2.29813 2.32873 2.33440 2.34242 2.34357 2.34673 2.36266 2.37780 2.39168 2.39981 2.41485 2.42633 2.43607 2.44061 2.45335 2.46414 2.47042 2.48211 2.49907 2.50784 2.52218 2.52770 2.54584 2.55681 2.56567 2.57078 2.57836 2.58447 2.59715 2.60535 2.61082 2.61981 2.62363 2.63955 2.64448 2.65722 2.66495 2.67383 2.68952 2.69333 2.69635 2.70564 2.71252 2.71681 2.73204 2.74036 2.75177 2.75808 2.76292 2.77829 2.78495 2.79216 2.79851 2.80904 2.81775 2.82250 2.83580 2.84162 2.84442 2.84628 2.85141 2.85832 2.87163 2.88671 2.90379 2.91751 2.95161 2.96968 3.00283 3.03551 3.05462 3.10287 3.14807 3.15419 3.16177 3.18348 3.19959 3.20590 3.22112 3.23852 3.24898 3.25893 3.27069 3.28949 3.29171 3.33500 3.34019 3.35209 3.36007 3.37885 3.38000 3.39124 3.40102 3.40479 3.40868 3.42453 3.44995 3.45195 3.45874 3.46709 3.47317 3.49299 3.51935 4.11472 4.16442 4.22013 4.26237 4.33594 4.35900 4.40636 4.41153 4.43782 4.48911 4.50938 4.54527 4.56115 4.61316 4.64585 4.69848 4.71314 4.74842 4.80108 4.84178</array>
<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C H H C C C H H H H H H C H H H H H C C H C H H H C H H C H H C H H C C H H H C H H H C H H H H</array>
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</module>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
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<array dataType="xsd:string" dictRef="cc:elementType" size="20">C C C C C C C C C C C C C C C C C C C C</array>
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</module>
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<property>
<module cmlx:templateRef="l601.polariz">
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</module>
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<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
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</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
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