<?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-A4</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">CLIN7</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">IRC A1-IM1</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">23-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">FOpt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt=(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="3.10942" y3="-1.86261" z3="-0.64712"/>
<atom elementType="C" id="a2" x3="1.5883" y3="-1.93854" z3="-0.58355"/>
<atom elementType="C" id="a3" x3="0.97838" y3="-0.90281" z3="0.3756"/>
<atom elementType="C" id="a4" x3="1.51288" y3="0.51699" z3="0.02074"/>
<atom elementType="C" id="a5" x3="3.05165" y3="0.66855" z3="-0.21649"/>
<atom elementType="C" id="a6" x3="3.53452" y3="-0.47941" z3="-1.12337"/>
<atom elementType="H" id="a7" x3="1.22095" y3="-1.76045" z3="-1.60064"/>
<atom elementType="H" id="a8" x3="1.25407" y3="-2.94339" z3="-0.29855"/>
<atom elementType="H" id="a9" x3="3.55619" y3="-2.09693" z3="0.32441"/>
<atom elementType="H" id="a10" x3="3.48204" y3="-2.62288" z3="-1.33974"/>
<atom elementType="H" id="a11" x3="1.07023" y3="0.74784" z3="-0.96103"/>
<atom elementType="H" id="a12" x3="3.13306" y3="-0.32264" z3="-2.13392"/>
<atom elementType="H" id="a13" x3="4.62399" y3="-0.42018" z3="-1.21644"/>
<atom elementType="C" id="a14" x3="3.90155" y3="0.70411" z3="1.06317"/>
<atom elementType="H" id="a15" x3="4.93955" y3="0.92018" z3="0.79541"/>
<atom elementType="H" id="a16" x3="3.58534" y3="1.4916" z3="1.75218"/>
<atom elementType="H" id="a17" x3="3.90617" y3="-0.23802" z3="1.61171"/>
<atom elementType="C" id="a18" x3="3.30377" y3="1.98811" z3="-0.96411"/>
<atom elementType="H" id="a19" x3="3.09834" y3="2.86626" z3="-0.34557"/>
<atom elementType="H" id="a20" x3="4.35256" y3="2.0523" z3="-1.26643"/>
<atom elementType="H" id="a21" x3="2.69579" y3="2.05894" z3="-1.87176"/>
<atom elementType="C" id="a22" x3="-0.57856" y3="-0.9010" z3="0.25081"/>
<atom elementType="H" id="a23" x3="-0.92827" y3="-1.79388" z3="0.79201"/>
<atom elementType="C" id="a24" x3="-1.20622" y3="0.29888" z3="0.91567"/>
<atom elementType="C" id="a25" x3="-0.5095" y3="1.41687" z3="1.2180"/>
<atom elementType="H" id="a26" x3="-1.76234" y3="2.02081" z3="-0.66954"/>
<atom elementType="H" id="a27" x3="-1.02623" y3="2.24679" z3="1.70011"/>
<atom elementType="C" id="a28" x3="0.95505" y3="1.55629" z3="0.99736"/>
<atom elementType="H" id="a29" x3="1.45067" y3="1.48638" z3="1.97532"/>
<atom elementType="H" id="a30" x3="1.1633" y3="2.57353" z3="0.6503"/>
<atom elementType="C" id="a31" x3="-1.19263" y3="-0.99758" z3="-1.15685"/>
<atom elementType="H" id="a32" x3="-0.80988" y3="-1.87689" z3="-1.67774"/>
<atom elementType="H" id="a33" x3="-0.89976" y3="-0.13347" z3="-1.76012"/>
<atom elementType="C" id="a34" x3="1.27863" y3="-1.31801" z3="1.82667"/>
<atom elementType="H" id="a35" x3="0.89336" y3="-2.32558" z3="2.01039"/>
<atom elementType="H" id="a36" x3="2.34425" y3="-1.33928" z3="2.04469"/>
<atom elementType="H" id="a37" x3="0.80835" y3="-0.65347" z3="2.55605"/>
<atom elementType="C" id="a38" x3="-3.5555" y3="-0.1948" z3="-0.25757"/>
<atom elementType="C" id="a39" x3="-2.6513" y3="0.23376" z3="1.16199"/>
<atom elementType="H" id="a40" x3="-2.9640" y3="-0.6535" z3="1.72025"/>
<atom elementType="H" id="a41" x3="-3.05862" y3="1.10484" z3="1.68122"/>
<atom elementType="C" id="a42" x3="-2.71452" y3="-1.16398" z3="-1.09946"/>
<atom elementType="H" id="a43" x3="-3.13322" y3="-1.15249" z3="-2.11188"/>
<atom elementType="H" id="a44" x3="-2.92394" y3="-2.16352" z3="-0.70608"/>
<atom elementType="C" id="a45" x3="-4.87072" y3="-0.81291" z3="0.20371"/>
<atom elementType="H" id="a46" x3="-5.44042" y3="-0.13934" z3="0.84811"/>
<atom elementType="H" id="a47" x3="-5.4865" y3="-1.05137" z3="-0.66663"/>
<atom elementType="H" id="a48" x3="-4.6921" y3="-1.74209" z3="0.74831"/>
<atom elementType="C" id="a49" x3="-3.64444" y3="1.18361" z3="-0.57039"/>
<atom elementType="H" id="a50" x3="-4.47894" y3="1.71397" z3="-0.1111"/>
<atom elementType="C" id="a51" x3="-2.67759" y3="1.97645" z3="-1.30927"/>
<atom elementType="H" id="a52" x3="-3.0206" y3="2.9915" z3="-1.50033"/>
<atom elementType="H" id="a53" x3="-2.34752" y3="1.4882" z3="-2.22933"/>
</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;14;18;22;24;25;28;31;34;38;39;42;45;49;51;7;8;9;10;11;12;13;15;16;17;19;20;21;23;26;27;29;30;32;33;35;36;37;40;41;43;44;46;47;48;50;52;53/rA:53nC0C0C0C0C0C0H0H0H0H0H0H0H0C0H0H0H0C0H0H0H0C0H0C0C0H0H0C0H0H0C0H0H0C0H0H0H0C0C0H0H0C0H0H0C0H0H0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1094,-1.8626,-.6471;1.5883,-1.9385,-.5836;.9784,-.9028,.3756;1.5129,.517,.0207;3.0516,.6685,-.2165;3.5345,-.4794,-1.1234;1.2209,-1.7605,-1.6006;1.2541,-2.9434,-.2985;3.5562,-2.0969,.3244;3.482,-2.6229,-1.3397;1.0702,.7478,-.961;3.1331,-.3226,-2.1339;4.624,-.4202,-1.2164;3.9015,.7041,1.0632;4.9395,.9202,.7954;3.5853,1.4916,1.7522;3.9062,-.238,1.6117;3.3038,1.9881,-.9641;3.0983,2.8663,-.3456;4.3526,2.0523,-1.2664;2.6958,2.0589,-1.8718;-.5786,-.901,.2508;-.9283,-1.7939,.792;-1.2062,.2989,.9157;-.5095,1.4169,1.218;-1.7623,2.0208,-.6695;-1.0262,2.2468,1.7001;.955,1.5563,.9974;1.4507,1.4864,1.9753;1.1633,2.5735,.6503;-1.1926,-.9976,-1.1568;-.8099,-1.8769,-1.6777;-.8998,-.1335,-1.7601;1.2786,-1.318,1.8267;.8934,-2.3256,2.0104;2.3443,-1.3393,2.0447;.8084,-.6535,2.556;-3.5555,-.1948,-.2576;-2.6513,.2338,1.162;-2.964,-.6535,1.7203;-3.0586,1.1048,1.6812;-2.7145,-1.164,-1.0995;-3.1332,-1.1525,-2.1119;-2.9239,-2.1635,-.7061;-4.8707,-.8129,.2037;-5.4404,-.1393,.8481;-5.4865,-1.0514,-.6666;-4.6921,-1.7421,.7483;-3.6444,1.1836,-.5704;-4.4789,1.714,-.1111;-2.6776,1.9765,-1.3093;-3.0206,2.9915,-1.5003;-2.3475,1.4882,-2.2293;</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/p_transfer/A1-IM1/CL_P02_di_IRCIM1.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=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=(maxstep=5,notrust) freq=noraman mpw1pw91/6-31g(d,p)</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/8=5,9=1,18=20,19=15,26=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=1,74=-7/1,2,3</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">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/8=5,9=1,18=20,19=15,26=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">1/8=5,9=1,18=20,19=15,26=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">IRC A1-IM1</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101"/>
<scalar dataType="xsd:string" dictRef="x:l101"/>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="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 4 5 5 5 6 6 14 14 14 18 18 18 22 22 22 24 24 25 25 26 28 28 31 31 31 34 34 34 38 38 38 38 39 39 42 42 45 45 45 49 49 51 51</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="55">2 6 9 10 3 7 8 4 22 34 5 11 28 6 14 18 12 13 15 16 17 19 20 21 23 24 31 25 39 27 28 51 29 30 32 33 42 35 36 37 39 42 45 49 40 41 43 44 46 47 48 50 51 52 53</array>
<array dataType="xsd:double" dictRef="cc:distance" size="55">1.5243 1.5234 1.0947 1.0939 1.5378 1.096 1.0967 1.558 1.5619 1.5389 1.5643 1.1014 1.5314 1.5406 1.5366 1.5374 1.0986 1.095 1.0935 1.0931 1.0902 1.0936 1.0934 1.0948 1.1011 1.5085 1.5388 1.3516 1.4674 1.0901 1.4876 1.1175 1.0986 1.0948 1.0913 1.0938 1.532 1.0942 1.0879 1.0931 1.7368 1.5347 1.5247 1.4163 1.0939 1.0928 1.0956 1.0944 1.0925 1.0925 1.0917 1.0902 1.4524 1.0883 1.0926</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="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 9 1 1 1 3 3 7 2 2 2 4 4 22 3 3 3 5 5 11 4 4 4 6 6 14 1 1 1 5 5 12 5 5 5 15 15 16 5 5 5 19 19 20 3 3 3 23 23 24 22 22 25 24 24 27 4 4 4 25 25 29 22 22 22 32 32 33 3 3 3 35 35 36 39 39 39 42 42 45 24 24 24 38 38 40 31 31 31 38 38 43 38 38 38 46 46 47 38 38 50 26 26 26 49 49 52</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 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 28 28 28 28 28 28 31 31 31 31 31 31 34 34 34 34 34 34 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 49 49 49 51 51 51 51 51 51</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="111">6 9 10 9 10 10 3 7 8 7 8 8 4 22 34 22 34 34 5 11 28 11 28 28 6 14 18 14 18 18 5 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 31 24 31 31 25 39 39 27 28 28 25 29 30 29 30 30 32 33 42 33 42 42 35 36 37 36 37 37 42 45 49 45 49 49 38 40 41 40 41 41 38 43 44 43 44 44 46 47 48 47 48 48 50 51 51 49 52 53 52 53 53</array>
<array dataType="xsd:double" dictRef="cc:angle" size="111">109.677 111.0747 109.3726 110.9719 109.7583 105.9107 112.8463 106.7194 111.1374 109.6612 109.5213 106.7331 109.6116 110.262 109.21 108.827 113.1846 105.6726 117.4061 104.8412 110.38 103.8774 112.9098 106.2497 108.9893 114.8361 108.5547 109.5183 107.5717 107.1217 113.8962 108.3703 110.6899 108.6991 108.7576 106.1208 109.0069 112.4331 113.6639 106.6532 106.8541 107.8563 112.5418 110.0077 111.5698 106.8238 108.2194 107.4372 106.0441 112.3618 118.0863 107.2295 105.782 106.6818 122.822 116.6436 120.4525 118.9701 123.4935 117.4474 112.9298 111.1118 111.0473 107.8268 108.7451 104.8033 110.3185 110.3706 111.6523 106.2225 106.1865 111.8664 109.7585 112.6663 112.4104 107.0509 107.2345 107.4326 108.5972 107.5687 88.4572 112.4973 121.8624 114.0303 112.7345 113.7766 114.2951 93.9086 113.0157 107.3066 119.7558 110.1132 107.6234 106.9098 105.9459 105.5803 112.2308 109.4926 110.7832 108.0929 108.4104 107.689 115.3716 127.0038 117.2786 106.0009 108.7586 104.6179 112.8693 112.6785 111.3551</array>
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</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 9 9 9 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 7 7 7 8 8 8 2 2 2 22 22 22 34 34 34 2 2 2 4 4 4 34 34 34 2 2 2 4 4 4 22 22 22 3 3 3 11 11 11 28 28 28 3 3 3 5 5 5 11 11 11 4 4 4 14 14 14 18 18 18 4 4 4 6 6 6 18 18 18 4 4 4 6 6 6 14 14 14 3 3 23 23 31 31 3 3 3 23 23 23 24 24 24 22 22 39 39 22 22 22 25 25 25 24 24 24 27 27 27 22 22 22 32 32 32 33 33 33 42 42 42 45 45 45 49 49 49 39 39 39 45 45 45 49 49 49 39 39 39 42 42 42 49 49 49 39 39 42 42 45 45 38 38 38 50 50 50</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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 49 49 49 49 49 49</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 4 4 4 22 22 22 22 22 22 22 22 22 34 34 34 34 34 34 34 34 34 5 5 5 5 5 5 5 5 5 28 28 28 28 28 28 28 28 28 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 31 31 31 31 31 31 31 31 31 25 25 25 25 39 39 39 39 39 39 28 28 28 28 28 28 42 42 42 42 42 42 42 42 42 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 51 51 51 51 51 51</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="178">3 7 8 3 7 8 3 7 8 5 12 13 5 12 13 5 12 13 4 22 34 4 22 34 4 22 34 5 11 28 5 11 28 5 11 28 23 24 31 23 24 31 23 24 31 35 36 37 35 36 37 35 36 37 6 14 18 6 14 18 6 14 18 25 29 30 25 29 30 25 29 30 1 12 13 1 12 13 1 12 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 25 39 25 39 25 39 32 33 42 32 33 42 32 33 42 27 28 27 28 38 40 41 38 40 41 4 29 30 4 29 30 38 43 44 38 43 44 38 43 44 24 40 41 24 40 41 24 40 41 31 43 44 31 43 44 31 43 44 46 47 48 46 47 48 46 47 48 50 51 50 51 50 51 26 52 53 26 52 53</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="178">-59.7913 60.7242 176.7287 63.2443 -176.2403 -60.2358 179.7907 -59.6938 56.3107 59.5259 -61.5797 -177.5663 -63.5704 175.324 59.3375 179.7093 58.6037 -57.3829 52.5763 172.3595 -71.9465 -66.2418 53.5413 169.2353 176.9466 -63.2702 52.4238 -46.6565 67.9813 -177.9864 -167.3142 -52.6765 61.3558 75.5238 -169.8385 -55.8062 76.5745 -166.5809 -41.7354 -163.169 -46.3243 78.5212 -41.3207 75.524 -159.6305 -56.769 62.4174 -176.022 -179.1732 -59.9867 61.5738 61.8286 -178.985 -57.4244 45.6112 -77.6608 162.5016 -69.5581 167.17 47.3324 175.7757 52.5038 -67.3339 -46.6529 74.6564 -169.1095 179.7103 -58.9804 57.2538 66.4818 -172.2089 -55.9747 -51.2028 69.7194 -175.1601 75.1859 -163.8918 -48.7714 -168.717 -47.7947 67.3257 -173.914 -55.8713 67.024 63.0972 -178.8602 -55.9648 -53.2851 64.7576 -172.3471 68.9326 -172.0789 -52.9441 -173.2713 -54.2828 64.8519 -55.6086 63.3799 -177.4854 18.5063 -164.7756 134.6402 -48.6417 -112.3929 64.3251 54.8874 -62.1948 172.7156 -63.5608 179.357 54.2674 -177.516 65.4019 -59.6877 -179.9036 -3.4256 3.4995 179.9775 -51.4996 53.889 177.6368 125.3011 -129.3103 -5.5625 17.8053 -105.3463 141.5403 -165.6668 71.1817 -41.9318 51.173 175.6555 -69.7337 171.4547 -64.0627 50.548 -73.0814 51.4012 166.0119 33.7348 -84.0907 165.239 155.741 37.9154 -72.7549 -89.5021 152.6724 42.0021 -35.2876 -161.2886 86.4505 -154.2392 79.7598 -32.501 64.831 -61.17 -173.4308 57.284 177.3217 -64.0516 176.8351 -63.1271 55.4996 -39.0456 80.9922 -160.3811 -86.5512 86.4626 162.4169 -24.5693 22.0274 -164.9588 -66.578 174.4726 47.2738 106.3192 -12.6302 -139.829</array>
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</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">1763.6459383303</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">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 9 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">0.00196 0.00238 0.00263 0.00293 0.00442 0.00446 0.00482 0.00562 0.00692 0.00711 0.01018 0.01242 0.01364 0.01601 0.01667 0.01987 0.02022 0.02026 0.02384 0.02636 0.02908 0.03195 0.03368 0.03578 0.03927 0.03975 0.04150 0.04278 0.04594 0.04713 0.04783 0.04831 0.04922 0.05035 0.05126 0.05144 0.05239 0.05298 0.05398 0.05481 0.05518 0.05538 0.05592 0.05633 0.05709 0.05748 0.05824 0.06118 0.06303 0.06450 0.06525 0.06912 0.07189 0.07595 0.07765 0.07956 0.08132 0.08281 0.08397 0.08522 0.08543 0.08970 0.09510 0.09626 0.09732 0.10372 0.10597 0.11070 0.11900 0.12666 0.12928 0.13238 0.13888 0.14368 0.15680 0.15829 0.15930 0.15980 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16009 0.16043 0.16063 0.16201 0.16336 0.16539 0.17042 0.17469 0.18435 0.19952 0.20689 0.22089 0.22825 0.25783 0.26252 0.26613 0.27620 0.27908 0.28400 0.28626 0.28734 0.28742 0.29077 0.29099 0.29384 0.29926 0.29989 0.30682 0.30752 0.31850 0.32698 0.33536 0.33618 0.33835 0.33927 0.34057 0.34168 0.34183 0.34239 0.34270 0.34276 0.34295 0.34308 0.34328 0.34368 0.34375 0.34410 0.34425 0.34428 0.34429 0.34469 0.34490 0.34527 0.34529 0.34603 0.34680 0.34747 0.34785 0.34833 0.34896 0.35005 0.35371 0.35572 0.36635 0.37836 0.46512 0.52381</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda">-6.33464572e-08</scalar>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000034 0.000004 0.001266 0.000279</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">-3.096771e-08</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 4 5 5 5 6 6 14 14 14 18 18 18 22 22 22 24 24 25 25 26 28 28 31 31 31 34 34 34 38 38 38 38 39 39 42 42 45 45 45 49 49 51 51</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="55">2 6 9 10 3 7 8 4 22 34 5 11 28 6 14 18 12 13 15 16 17 19 20 21 23 24 31 25 39 27 28 51 29 30 32 33 42 35 36 37 39 42 45 49 40 41 43 44 46 47 48 50 51 52 53</array>
<array dataType="xsd:double" dictRef="cc:distance" size="55">1.5244 1.5234 1.0947 1.0939 1.5378 1.096 1.0966 1.558 1.5621 1.539 1.5642 1.1014 1.5313 1.5406 1.5365 1.5375 1.0986 1.095 1.0935 1.0931 1.0902 1.0936 1.0934 1.0948 1.1011 1.5086 1.5388 1.3517 1.4673 1.09 1.4875 1.1182 1.0986 1.0948 1.0914 1.0938 1.532 1.0942 1.0879 1.0931 1.7356 1.5348 1.5248 1.4166 1.094 1.0928 1.0956 1.0944 1.0925 1.0926 1.0916 1.0903 1.4519 1.0884 1.0925</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 9 1 1 1 3 3 7 2 2 2 4 4 22 3 3 3 5 5 11 4 4 4 6 6 14 1 1 1 5 5 12 5 5 5 15 15 16 5 5 5 19 19 20 3 3 3 23 23 24 22 22 25 24 24 27 4 4 4 25 25 29 22 22 22 32 32 33 3 3 3 35 35 36 39 39 39 42 42 45 24 24 24 38 38 40 31 31 31 38 38 43 38 38 38 46 46 47 38 38 50 26 26 26 49 49 52</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 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 28 28 28 28 28 28 31 31 31 31 31 31 34 34 34 34 34 34 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 49 49 49 51 51 51 51 51 51</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="111">6 9 10 9 10 10 3 7 8 7 8 8 4 22 34 22 34 34 5 11 28 11 28 28 6 14 18 14 18 18 5 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 31 24 31 31 25 39 39 27 28 28 25 29 30 29 30 30 32 33 42 33 42 42 35 36 37 36 37 37 42 45 49 45 49 49 38 40 41 40 41 41 38 43 44 43 44 44 46 47 48 47 48 48 50 51 51 49 52 53 52 53 53</array>
<array dataType="xsd:double" dictRef="cc:angle" size="111">109.6605 111.0777 109.3752 110.9733 109.7627 105.9172 112.8422 106.7164 111.1369 109.6671 109.5209 106.7357 109.6093 110.2823 109.2071 108.8132 113.2001 105.6562 117.4396 104.8373 110.3709 103.8783 112.8947 106.2409 109.0151 114.811 108.5425 109.5457 107.5533 107.1229 113.8982 108.3605 110.6994 108.6975 108.7549 106.1233 109.0133 112.4168 113.664 106.6546 106.8603 107.8596 112.5476 110.0083 111.57 106.8235 108.2178 107.4317 106.056 112.3727 118.041 107.2016 105.7715 106.7392 122.8532 116.6317 120.4348 118.9662 123.4753 117.469 112.8768 111.0998 111.0606 107.8587 108.7574 104.8167 110.2766 110.365 111.7035 106.2055 106.1941 111.8677 109.7443 112.7018 112.3868 107.0518 107.2316 107.4366 108.5016 107.5532 88.6738 112.4926 121.8608 113.9694 112.7484 113.7344 114.313 93.9446 112.9531 107.3443 119.7439 110.1078 107.6246 106.9393 105.9326 105.5806 112.219 109.5111 110.795 108.0938 108.4001 107.6795 115.3534 127.0293 117.2514 105.8883 108.7276 104.5812 112.8969 112.7679 111.3989</array>
<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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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6959980 0.2215613 0.2056564</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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</atomArray>
<bondArray/>
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<property dictRef="cml:molmass">
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</property>
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<module cmlx:templateRef="l202.rotconst">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6958389 0.2214786 0.2056008</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>
</atomArray>
<bondArray/>
<formula concise="C20H33"/>
<property dictRef="cml:molmass">
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</property>
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6958272 0.2214869 0.2056106</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6958108 0.2215014 0.2056289</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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</atomArray>
<bondArray/>
<formula concise="C20H33"/>
<property dictRef="cml:molmass">
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</property>
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6958114 0.2215124 0.2056405</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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<atom elementType="H" id="a46" x3="-5.442412" y3="-0.059959" z3="0.940189">
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</atom>
<atom elementType="H" id="a47" x3="-5.514521" y3="-1.077172" z3="-0.505038">
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</atom>
<atom elementType="H" id="a48" x3="-4.70484" y3="-1.670514" z3="0.944768">
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</property>
</atom>
<atom elementType="C" id="a49" x3="-3.661138" y3="1.146273" z3="-0.596103">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a50" x3="-4.487294" y3="1.712815" z3="-0.165796">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a51" x3="-2.700353" y3="1.879212" z3="-1.400884">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a52" x3="-3.042694" y3="2.878367" z3="-1.663563">
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</property>
</atom>
<atom elementType="H" id="a53" x3="-2.377409" y3="1.323428" z3="-2.284265">
<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;14;18;22;24;25;28;31;34;38;39;42;45;49;51;7;8;9;10;11;12;13;15;16;17;19;20;21;23;26;27;29;30;32;33;35;36;37;40;41;43;44;46;47;48;50;52;53/rA:53nC0C0C0C0C0C0H0H0H0H0H0H0H0C0H0H0H0C0H0H0H0C0H0C0C0H0H0C0H0H0C0H0H0C0H0H0H0C0C0H0H0C0H0H0C0H0H0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0841,-1.906,-.5612;1.5643,-1.9775,-.4666;.9696,-.8777,.4286;1.4962,.514,-.0332;3.03,.6491,-.3089;3.4988,-.5597,-1.1409;1.1796,-1.8706,-1.4872;1.2363,-2.9601,-.1067;3.5477,-2.0711,.4167;3.446,-2.7131,-1.2048;1.035,.6768,-1.0201;3.0794,-.4747,-2.1528;4.5863,-.5067,-1.2571;3.9025,.7765,.9494;4.9354,.9721,.6483;3.5978,1.612,1.585;3.9174,-.1234,1.5644;3.2656,1.9125,-1.153;3.0682,2.8322,-.5953;4.3089,1.9566,-1.4771;2.6422,1.9173,-2.0529;-.5894,-.8841,.3309;-.9293,-1.7353,.9412;-1.2067,.3608,.9183;-.5055,1.4965,1.1316;-1.7798,1.9688,-.7725;-1.015,2.3584,1.5626;.9555,1.6182,.8796;1.4666,1.6132,1.852;1.1592,2.6093,.4614;-1.2265,-1.0829,-1.0557;-.8539,-2.0001,-1.5152;-.9407,-.2675,-1.7264;1.2948,-1.1913,1.8998;.9146,-2.1841,2.1589;2.3639,-1.1965,2.1016;.8348,-.4784,2.5889;-3.5731,-.2061,-.1835;-2.6481,.3152,1.1895;-2.9525,-.5318,1.8113;-3.0474,1.2203,1.6537;-2.7478,-1.2389,-.9631;-3.1817,-1.3021,-1.9671;-2.9538,-2.2052,-.4924;-4.8854,-.7814,.3378;-5.4424,-.06,.9402;-5.5145,-1.0772,-.505;-4.7048,-1.6705,.9448;-3.6611,1.1463,-.5961;-4.4873,1.7128,-.1658;-2.7004,1.8792,-1.4009;-3.0427,2.8784,-1.6636;-2.3774,1.3234,-2.2843;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6958114 0.2215124 0.2056405</array>
</module>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
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<array dataType="xsd:integer" dictRef="x:elementType" size="53">6 6 6 6 6 6 1 1 1 1 1 1 1 6 1 1 1 6 1 1 1 6 1 6 6 1 1 6 1 1 6 1 1 6 1 1 1 6 6 1 1 6 1 1 6 1 1 1 6 1 6 1 1</array>
<list>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001213 0.000008555 -0.000006422</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000027712 0.000068098 -0.000061641</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017510 -0.000051483 0.000058411</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000011528 -0.000068941 0.000085905</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010243 0.000021178 -0.000022029</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000003655 0.000001705 -0.000007194</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000007663 0.000006327 0.000002703</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000004785 0.000002369 0.000005450</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000646 0.000000847 -0.000000644</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001173 0.000013764 -0.000005983</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007458 -0.000003089 0.000003248</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000006266 0.000002798 0.000004109</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013986 0.000024379 -0.000024598</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000022538 0.000003928 -0.000001743</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007043 0.000005507 -0.000004007</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000010557 0.000030344 -0.000018540</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000033063 0.000001939 -0.000015597</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">0.000010237 -0.000017129 0.000048568</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001435 0.000038382 -0.000046986</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000038822 0.000022396 -0.000022412</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000085766 0.000027154 0.000052349</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000021592 -0.000020909 -0.000003487</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000020259 0.000018540 0.000028165</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000019023 -0.000011230 -0.000010042</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001876 -0.000019788 -0.000000662</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000033017 -0.000012879 0.000040667</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000031198 -0.000052216 -0.000018706</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000015338 0.000020916 -0.000016292</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000010417 -0.000049708 0.000023863</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006858 0.000003451 -0.000011140</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000016425 -0.000027481 0.000035301</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009136 0.000019779 -0.000022166</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000018437 -0.000096500 0.000018317</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000062368 0.000020442 -0.000025045</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006392 -0.000018875 -0.000004585</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000002122 0.000014176 0.000024022</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035002 0.000003424 -0.000007406</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000011309 -0.000005626 0.000018128</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000005068 0.000000988 0.000001113</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000083018 -0.000050290 0.000105340</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000004643 0.000003748 0.000003090</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000032119 -0.000023215 -0.000033887</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000053140 0.000088995 -0.000066160</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000038793 0.000078211 -0.000023873</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001319 -0.000001711 -0.000011588</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000063869 -0.000017188 -0.000041212</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000013590 0.000002337 -0.000002758</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000020036 0.000000284 0.000023124</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.000105340</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000030350</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">-781.606312300</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT5022.500S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-04-23T08:20:53.000</scalar>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
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<array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C H H H H H H H C H H H C H H H C H C C H H C H H C H H C H H H C C H H C H H C H H H C H C H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="53">-0.258506 -0.239966 -0.026993 -0.082157 -0.027196 -0.226536 0.122403 0.129411 0.134173 0.147492 0.107948 0.120794 0.140000 -0.381540 0.147980 0.129296 0.132234 -0.381967 0.128893 0.149733 0.124544 -0.131424 0.137807 0.127256 -0.145931 0.196597 0.152504 -0.291622 0.177905 0.162371 -0.264416 0.176645 0.135204 -0.382877 0.138588 0.148821 0.129512 -0.084672 -0.351544 0.231599 0.194889 -0.258762 0.179807 0.169940 -0.400349 0.163137 0.190568 0.173525 0.051251 0.214403 -0.450908 0.206962 0.213173</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">
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</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">
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<array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C H H H H H H H C H H H C H H H C H C C H H C H H C H H C H H H C C H H C H H C H H H C H C H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="53">-0.258482 -0.240079 -0.026729 -0.082113 -0.027305 -0.226498 0.122432 0.129466 0.134190 0.147511 0.107695 0.120760 0.140012 -0.381570 0.147993 0.129345 0.132271 -0.381906 0.128803 0.149767 0.124495 -0.131502 0.138091 0.127250 -0.146462 0.196614 0.152678 -0.291466 0.178078 0.162268 -0.264662 0.176767 0.135118 -0.383098 0.138720 0.148905 0.129511 -0.086010 -0.350865 0.231328 0.194543 -0.258387 0.179801 0.169769 -0.400071 0.163077 0.190408 0.173465 0.052491 0.214249 -0.450996 0.207145 0.213184</array>
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<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">-10.0032 2.1907 -0.3531</array>
<scalar dataType="xsd:double" dictRef="x:dipole">10.2463</scalar>
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<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.6328 1.5634 -0.3120</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">29.4624 -11.2877 -18.1747 -5.6328 1.5634 -0.3120</array>
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</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:occupiedorbs">
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</property>
<property dictRef="cc:occupiedorbs">
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</property>
</propertyList>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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<scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
<scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-781.6063123</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.192E-9</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.608E-6</scalar>
<scalar dataType="xsd:string" dictRef="x:Quadrupole">21.8695643,-8.3865388,-13.4830255,-4.2559032,1.4273478,0.0643631</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H33)]</scalar>
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</module>
</module>
<molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
<atomArray>
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<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
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<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="-3.047417" y3="1.220308" z3="1.653655">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a42" x3="-2.747785" y3="-1.238879" z3="-0.963064">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="-3.181732" y3="-1.302128" z3="-1.967057">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="-2.953767" y3="-2.20521" z3="-0.492386">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a45" x3="-4.885426" y3="-0.781386" z3="0.337825">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="-5.442412" y3="-0.059959" z3="0.940189">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
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<atom elementType="H" id="a47" x3="-5.514521" y3="-1.077172" z3="-0.505038">
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<atom elementType="H" id="a48" x3="-4.70484" y3="-1.670514" z3="0.944768">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a49" x3="-3.661138" y3="1.146273" z3="-0.596103">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
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<atom elementType="H" id="a50" x3="-4.487294" y3="1.712815" z3="-0.165796">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a51" x3="-2.700353" y3="1.879212" z3="-1.400884">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a52" x3="-3.042694" y3="2.878367" z3="-1.663563">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a53" x3="-2.377409" y3="1.323428" z3="-2.284265">
<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;14;18;22;24;25;28;31;34;38;39;42;45;49;51;7;8;9;10;11;12;13;15;16;17;19;20;21;23;26;27;29;30;32;33;35;36;37;40;41;43;44;46;47;48;50;52;53/rA:53nC0C0C0C0C0C0H0H0H0H0H0H0H0C0H0H0H0C0H0H0H0C0H0C0C0H0H0C0H0H0C0H0H0C0H0H0H0C0C0H0H0C0H0H0C0H0H0H0C0H0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0841,-1.906,-.5612;1.5643,-1.9775,-.4666;.9696,-.8777,.4286;1.4962,.514,-.0332;3.03,.6491,-.3089;3.4988,-.5597,-1.1409;1.1796,-1.8706,-1.4872;1.2363,-2.9601,-.1067;3.5477,-2.0711,.4167;3.446,-2.7131,-1.2048;1.035,.6768,-1.0201;3.0794,-.4747,-2.1528;4.5863,-.5067,-1.2571;3.9025,.7765,.9494;4.9354,.9721,.6483;3.5978,1.612,1.585;3.9174,-.1234,1.5644;3.2656,1.9125,-1.153;3.0682,2.8322,-.5953;4.3089,1.9566,-1.4771;2.6422,1.9173,-2.0529;-.5894,-.8841,.3309;-.9293,-1.7353,.9412;-1.2067,.3608,.9183;-.5055,1.4965,1.1316;-1.7798,1.9688,-.7725;-1.015,2.3584,1.5626;.9555,1.6182,.8796;1.4666,1.6132,1.852;1.1592,2.6093,.4614;-1.2265,-1.0829,-1.0557;-.8539,-2.0001,-1.5152;-.9407,-.2675,-1.7264;1.2948,-1.1913,1.8998;.9146,-2.1841,2.1589;2.3639,-1.1965,2.1016;.8348,-.4784,2.5889;-3.5731,-.2061,-.1835;-2.6481,.3152,1.1895;-2.9525,-.5318,1.8113;-3.0474,1.2203,1.6537;-2.7478,-1.2389,-.9631;-3.1817,-1.3021,-1.9671;-2.9538,-2.2052,-.4924;-4.8854,-.7814,.3378;-5.4424,-.06,.9402;-5.5145,-1.0772,-.505;-4.7048,-1.6705,.9448;-3.6611,1.1463,-.5961;-4.4873,1.7128,-.1658;-2.7004,1.8792,-1.4009;-3.0427,2.8784,-1.6636;-2.3774,1.3234,-2.2843;</scalar>
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</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">IRC A1-IM1</scalar>
</module>
<module cmlx:templateRef="l101.redundantcoords">
<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">Charge =  1 Multiplicity = 1</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="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 4 5 5 5 6 6 14 14 14 18 18 18 22 22 22 24 24 25 25 26 28 28 31 31 31 34 34 34 38 38 38 38 39 39 42 42 45 45 45 49 49 51 51</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="55">2 6 9 10 3 7 8 4 22 34 5 11 28 6 14 18 12 13 15 16 17 19 20 21 23 24 31 25 39 27 28 51 29 30 32 33 42 35 36 37 39 42 45 49 40 41 43 44 46 47 48 50 51 52 53</array>
<array dataType="xsd:double" dictRef="cc:distance" size="55">1.5244 1.5234 1.0947 1.0939 1.5378 1.096 1.0966 1.558 1.5621 1.539 1.5642 1.1014 1.5313 1.5406 1.5365 1.5375 1.0986 1.095 1.0935 1.0931 1.0902 1.0936 1.0934 1.0948 1.1011 1.5086 1.5388 1.3517 1.4673 1.09 1.4875 1.1182 1.0986 1.0948 1.0914 1.0938 1.532 1.0942 1.0879 1.0931 1.7356 1.5348 1.5248 1.4166 1.094 1.0928 1.0956 1.0944 1.0925 1.0926 1.0916 1.0903 1.4519 1.0884 1.0925</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 9 1 1 1 3 3 7 2 2 2 4 4 22 3 3 3 5 5 11 4 4 4 6 6 14 1 1 1 5 5 12 5 5 5 15 15 16 5 5 5 19 19 20 3 3 3 23 23 24 22 22 25 24 24 27 4 4 4 25 25 29 22 22 22 32 32 33 3 3 3 35 35 36 39 39 39 42 42 45 24 24 24 38 38 40 31 31 31 38 38 43 38 38 38 46 46 47 38 38 50 26 26 26 49 49 52</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 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 28 28 28 28 28 28 31 31 31 31 31 31 34 34 34 34 34 34 38 38 38 38 38 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 49 49 49 51 51 51 51 51 51</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="111">6 9 10 9 10 10 3 7 8 7 8 8 4 22 34 22 34 34 5 11 28 11 28 28 6 14 18 14 18 18 5 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 31 24 31 31 25 39 39 27 28 28 25 29 30 29 30 30 32 33 42 33 42 42 35 36 37 36 37 37 42 45 49 45 49 49 38 40 41 40 41 41 38 43 44 43 44 44 46 47 48 47 48 48 50 51 51 49 52 53 52 53 53</array>
<array dataType="xsd:double" dictRef="cc:angle" size="111">109.6605 111.0777 109.3752 110.9733 109.7627 105.9172 112.8422 106.7164 111.1369 109.6671 109.5209 106.7357 109.6093 110.2823 109.2071 108.8132 113.2001 105.6562 117.4396 104.8373 110.3709 103.8783 112.8947 106.2409 109.0151 114.811 108.5425 109.5457 107.5533 107.1229 113.8982 108.3605 110.6994 108.6975 108.7549 106.1233 109.0133 112.4168 113.664 106.6546 106.8603 107.8596 112.5476 110.0083 111.57 106.8235 108.2178 107.4317 106.056 112.3727 118.041 107.2016 105.7715 106.7392 122.8532 116.6317 120.4348 118.9662 123.4753 117.469 112.8768 111.0998 111.0606 107.8587 108.7574 104.8167 110.2766 110.365 111.7035 106.2055 106.1941 111.8677 109.7443 112.7018 112.3868 107.0518 107.2316 107.4366 108.5016 107.5532 88.6738 112.4926 121.8608 113.9694 112.7484 113.7344 114.313 93.9446 112.9531 107.3443 119.7439 110.1078 107.6246 106.9393 105.9326 105.5806 112.219 109.5111 110.795 108.0938 108.4001 107.6795 115.3534 127.0293 117.2514 105.8883 108.7276 104.5812 112.8969 112.7679 111.3989</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 9 9 9 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 7 7 7 8 8 8 2 2 2 22 22 22 34 34 34 2 2 2 4 4 4 34 34 34 2 2 2 4 4 4 22 22 22 3 3 3 11 11 11 28 28 28 3 3 3 5 5 5 11 11 11 4 4 4 14 14 14 18 18 18 4 4 4 6 6 6 18 18 18 4 4 4 6 6 6 14 14 14 3 3 23 23 31 31 3 3 3 23 23 23 24 24 24 22 22 39 39 22 22 22 25 25 25 24 24 24 27 27 27 22 22 22 32 32 32 33 33 33 42 42 42 45 45 45 49 49 49 39 39 39 45 45 45 49 49 49 39 39 39 42 42 42 49 49 49 39 39 42 42 45 45 38 38 38 50 50 50</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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 31 31 31 31 31 31 31 31 31 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 49 49 49 49 49 49</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 4 4 4 22 22 22 22 22 22 22 22 22 34 34 34 34 34 34 34 34 34 5 5 5 5 5 5 5 5 5 28 28 28 28 28 28 28 28 28 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 24 24 24 24 24 24 31 31 31 31 31 31 31 31 31 25 25 25 25 39 39 39 39 39 39 28 28 28 28 28 28 42 42 42 42 42 42 42 42 42 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 51 51 51 51 51 51</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="178">3 7 8 3 7 8 3 7 8 5 12 13 5 12 13 5 12 13 4 22 34 4 22 34 4 22 34 5 11 28 5 11 28 5 11 28 23 24 31 23 24 31 23 24 31 35 36 37 35 36 37 35 36 37 6 14 18 6 14 18 6 14 18 25 29 30 25 29 30 25 29 30 1 12 13 1 12 13 1 12 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 25 39 25 39 25 39 32 33 42 32 33 42 32 33 42 27 28 27 28 38 40 41 38 40 41 4 29 30 4 29 30 38 43 44 38 43 44 38 43 44 24 40 41 24 40 41 24 40 41 31 43 44 31 43 44 31 43 44 46 47 48 46 47 48 46 47 48 50 51 50 51 50 51 26 52 53 26 52 53</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="178">-59.85 60.6683 176.6739 63.1777 -176.3039 -60.2983 179.7353 -59.7463 56.2593 59.5435 -61.5543 -177.5433 -63.5459 175.3562 59.3672 179.7224 58.6245 -57.3644 52.5782 172.3555 -71.9605 -66.2376 53.5397 169.2237 176.9446 -63.2782 52.4058 -46.5702 68.0837 -177.9004 -167.2428 -52.5889 61.427 75.6152 -169.7309 -55.715 76.7449 -166.431 -41.5327 -162.9977 -46.1736 78.7247 -41.1478 75.6763 -159.4255 -56.7132 62.4876 -175.9378 -179.1228 -59.922 61.6526 61.8977 -178.9015 -57.3269 45.4993 -77.8108 162.3753 -69.6829 167.007 47.193 175.6678 52.3576 -67.4563 -46.8593 74.445 -169.3034 179.4788 -59.2169 57.0347 66.2619 -172.4338 -56.1822 -51.1418 69.7681 -175.1108 75.2521 -163.838 -48.717 -168.6451 -47.7353 67.3858 -173.9933 -55.9547 66.9323 62.9806 -178.9808 -56.0938 -53.3949 64.6438 -172.4693 68.8316 -172.1761 -53.0476 -173.3585 -54.3661 64.7624 -55.6726 63.3198 -177.5517 18.2886 -164.9611 134.4258 -48.8238 -112.6054 64.145 55.087 -61.9456 172.9298 -63.341 179.6265 54.5019 -177.2852 65.6822 -59.4423 -179.8148 -3.3458 3.5545 -179.9765 -51.6859 53.7314 177.5108 125.148 -129.4347 -5.6553 17.9376 -105.1866 141.6622 -165.5442 71.3317 -41.8196 51.2024 175.712 -69.679 171.4671 -64.0233 50.5857 -73.0842 51.4255 166.0344 34.1382 -83.6626 165.6225 156.0738 38.273 -72.4419 -89.1623 153.037 42.3221 -35.6083 -161.6198 86.1122 -154.4748 79.5137 -32.7543 64.7169 -61.2946 -173.5626 57.3028 177.3467 -64.0196 176.7229 -63.2333 55.4004 -39.247 80.7968 -160.5695 -86.5414 86.2725 162.3991 -24.787 22.1125 -165.0736 -66.7352 174.4101 47.0516 105.9595 -12.8953 -140.2538</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="178">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="153">0.00139 0.00182 0.00195 0.00303 0.00341 0.00354 0.00394 0.00434 0.00528 0.00601 0.00655 0.00776 0.00985 0.01173 0.01670 0.01922 0.02072 0.02181 0.02355 0.02400 0.02804 0.03075 0.03375 0.03536 0.03807 0.03851 0.03895 0.03920 0.03988 0.04034 0.04118 0.04185 0.04297 0.04363 0.04434 0.04469 0.04526 0.04550 0.04616 0.04660 0.04703 0.04727 0.04783 0.04823 0.04887 0.05083 0.05273 0.05422 0.05482 0.05512 0.05521 0.05886 0.06156 0.06390 0.06597 0.06634 0.06915 0.07053 0.07292 0.07435 0.07816 0.07862 0.07996 0.08013 0.08445 0.08651 0.09526 0.10072 0.10402 0.11031 0.11830 0.11994 0.12064 0.12168 0.12221 0.12404 0.12432 0.12713 0.12864 0.13007 0.13487 0.14188 0.14465 0.14653 0.14906 0.14958 0.15111 0.15282 0.15547 0.15613 0.15832 0.17218 0.17380 0.17881 0.18558 0.18965 0.19402 0.20469 0.21685 0.22842 0.23685 0.24622 0.25218 0.26055 0.27158 0.27494 0.27672 0.27789 0.28014 0.28073 0.28902 0.29108 0.29465 0.29979 0.30881 0.31199 0.32113 0.32539 0.32979 0.33314 0.33474 0.33624 0.33852 0.33933 0.34008 0.34113 0.34168 0.34270 0.34368 0.34432 0.34438 0.34493 0.34509 0.34611 0.34685 0.34717 0.34828 0.34887 0.34900 0.34970 0.34989 0.35025 0.35144 0.35307 0.35368 0.35605 0.35642 0.35773 0.36053 0.36707 0.37811 0.46774 0.54897</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 67.13 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">0.00048959 0.00000035</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000023 0.00000007</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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<array dataType="xsd:double" dictRef="cc:newval" size="344">2.88068 2.87874 2.06872 2.06713 2.90602 2.07109 2.07236 2.94415 2.95185 2.90823 2.95595 2.08144 2.89366 2.91123 2.90345 2.90551 2.07608 2.06933 2.06642 2.06565 2.06015 2.06662 2.06622 2.06879 2.08078 2.85090 2.90802 2.55433 2.77292 2.05982 2.81101 2.11334 2.07603 2.06880 2.06252 2.06709 2.89512 2.06780 2.05592 2.06561 3.27793 2.90050 2.88160 2.67753 2.06738 2.06517 2.07033 2.06816 2.06452 2.06463 2.06273 2.06031 2.74334 2.05665 2.06458 1.91399 1.93868 1.90892 1.93684 1.91571 1.84860 1.96951 1.86256 1.93966 1.91405 1.91149 1.86290 1.91302 1.92479 1.90601 1.89916 1.97570 1.84408 2.04970 1.82977 1.92641 1.81299 1.97034 1.85424 1.90264 2.00384 1.89443 1.91195 1.87714 1.86966 1.98788 1.89127 1.93204 1.89712 1.89815 1.85222 1.90265 1.96209 1.98376 1.86147 1.86508 1.88249 1.96433 1.92000 1.94730 1.86441 1.88877 1.87501 1.85109 1.96132 2.06022 1.87097 1.84601 1.86291 2.14410 2.03563 2.10205 2.07635 2.15510 2.05016 1.97011 1.93917 1.93830 1.88251 1.89811 1.82935 1.92466 1.92625 1.94955 1.85361 1.85349 1.95248 1.91540 1.96702 1.96151 1.86838 1.87157 1.87513 1.89392 1.87725 1.54903 1.96311 2.12646 1.98868 1.96778 1.98483 1.99485 1.64075 1.97123 1.87335 2.08984 1.92178 1.87838 1.86656 1.84881 1.84277 1.95852 1.91150 1.93368 1.88662 1.89187 1.87935 2.01331 2.21681 2.04658 1.84765 1.89793 1.82480 1.97085 1.96818 1.94440 -1.04442 1.05904 3.08371 1.10285 -3.07687 -1.05220 3.13713 -1.04258 0.98208 1.03915 -1.07439 -3.09880 -1.10920 3.06044 1.03603 3.13665 1.02311 -1.00130 0.91758 3.00810 -1.25598 -1.15618 0.93434 2.95344 3.08815 -1.10452 0.91458 -0.81291 1.18814 -3.10507 -2.91905 -0.91799 1.07198 1.31958 -2.96255 -0.97257 1.33944 -2.90478 -0.72489 -2.84487 -0.80591 1.37398 -0.71818 1.32078 -2.78251 -0.99049 1.08992 -3.07138 -3.12690 -1.04648 1.07540 1.07968 -3.12309 -1.00121 0.79431 -1.35786 2.83414 -1.21598 2.91503 0.82385 3.06625 0.91408 -1.17711 -0.81761 1.29969 -2.95456 3.13271 -1.03318 0.99576 1.15677 -3.00912 -0.98018 -0.89267 1.21761 -3.05631 1.31332 -2.85958 -0.85031 -2.94348 -0.83319 1.17608 -3.03659 -0.97640 1.16836 1.09941 -3.12359 -0.97883 -0.93172 1.12847 -3.00995 1.20168 -3.00472 -0.92555 -3.02538 -0.94859 1.13057 -0.97136 1.10543 -3.09859 0.31922 -2.87920 2.34627 -0.85215 -1.96534 1.11944 0.96195 -1.08063 3.01872 -1.10507 3.13554 0.95170 -3.09367 1.14694 -1.03690 -3.13817 -0.05826 0.06234 -3.14094 -0.90265 0.93844 3.09816 2.18357 -2.25852 -0.09880 0.31280 -1.83630 2.47209 -2.88962 1.24446 -0.73033 0.89328 3.06651 -1.21632 2.99228 -1.11768 0.88267 -1.27593 0.89729 2.89765 0.59649 -1.45983 2.89070 2.72455 0.66822 -1.26443 -1.55564 2.67122 0.73857 -0.62182 -2.82122 1.50245 -2.69654 1.38725 -0.57227 1.13089 -1.06851 -3.02803 1.00017 3.09544 -1.11713 3.08463 -1.10329 0.96732 -0.68641 1.40886 -2.80371 -1.51067 1.50457 2.83309 -0.43486 0.38638 -2.88157 -1.16232 3.04617 0.82280 1.85081 -0.22389 -2.44726</array>
</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">0.000034 0.000004 0.003190 0.000489</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 NO YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-1.090890e-07</scalar>
</list>
</module>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d,p)</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
<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">1763.8273812243</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">0.6958114 0.2215124 0.2056405</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">-781.606312300</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= 2.15D+02 6.37D+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= 1.85D+01 6.95D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  2 Test12= 2.96D-14 1.00D-09 XBig12= 1.31D-01 3.10D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  3 Test12= 2.96D-14 1.00D-09 XBig12= 3.70D-04 1.26D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  4 Test12= 2.96D-14 1.00D-09 XBig12= 5.18D-07 5.15D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">103 vectors produced by pass  5 Test12= 2.96D-14 1.00D-09 XBig12= 5.25D-10 1.52D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  6 Test12= 2.96D-14 1.00D-09 XBig12= 5.11D-13 5.11D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass  7 Test12= 2.96D-14 1.00D-09 XBig12= 5.62D-16 2.01D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   903 with   162 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      206.80 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">PT10009.700S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-04-23T08:31:24.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="76">-10.48766 -10.45648 -10.44303 -10.40990 -10.40034 -10.39845 -10.39684 -10.38960 -10.37909 -10.37686 -10.36692 -10.36125 -10.35458 -10.34974 -10.33367 -10.32898 -10.32370 -10.32122 -10.31673 -10.31541 -1.06056 -1.00841 -0.96257 -0.95255 -0.93531 -0.90912 -0.90515 -0.86715 -0.84588 -0.82356 -0.81624 -0.79084 -0.78617 -0.77831 -0.75814 -0.72067 -0.71524 -0.68365 -0.65914 -0.64619 -0.63535 -0.62519 -0.61964 -0.61742 -0.60302 -0.59674 -0.58161 -0.57525 -0.57019 -0.56688 -0.55858 -0.55148 -0.54343 -0.54161 -0.53197 -0.52536 -0.52499 -0.51650 -0.50883 -0.50612 -0.49185 -0.48877 -0.48566 -0.48112 -0.47292 -0.46966 -0.46485 -0.45666 -0.44111 -0.43833 -0.43118 -0.42727 -0.40759 -0.39564 -0.38949 -0.38814</array>
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<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 H H H H H C H H H C H H H C H C C H H C H H C H H C H H H C C H H C H H C H H H C H C H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="53">-0.258482 -0.240079 -0.026729 -0.082113 -0.027305 -0.226498 0.122432 0.129466 0.134190 0.147511 0.107695 0.120760 0.140011 -0.381570 0.147993 0.129345 0.132271 -0.381906 0.128803 0.149767 0.124495 -0.131501 0.138091 0.127249 -0.146461 0.196614 0.152677 -0.291466 0.178077 0.162268 -0.264662 0.176767 0.135118 -0.383098 0.138720 0.148905 0.129511 -0.086010 -0.350864 0.231328 0.194543 -0.258387 0.179802 0.169769 -0.400072 0.163077 0.190408 0.173465 0.052491 0.214249 -0.450996 0.207145 0.213184</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 14 18 22 24 25 28 31 34 38 39 42 45 49 51</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">0.023220 0.011819 -0.026729 0.025582 -0.027305 0.034273 0.028039 0.021159 0.006590 0.127249 0.006216 0.048880 0.047223 0.034038 -0.086010 0.075007 0.091183 0.126879 0.266740 0.165948</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">255.688 4.851 192.231 7.670 -0.849 172.485</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">329.244 12.450 293.412 26.758 -4.821 281.529</array>
</module>
</property>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
<array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-6.5199 -4.0648 -0.0007 0.0002 0.0007 2.3993 42.9943 60.8105 103.4759</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
<array dataType="xsd:integer" dictRef="x:serial" size="153">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153</array>
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