<?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">7-5</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">40</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">40</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(6D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31G(d,p)</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RmPW1PW91</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31G(d,p)</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FTS</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#opt=(calcfc,ts,noeigen,maxstep=5,notrust)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq=noraman</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">mpw1pw91/6-31g(d,p)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">nosymm</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="1" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-3.96063" y3="-0.22124" z3="-0.66816"/>
<atom elementType="H" id="a2" x3="-4.55989" y3="0.64386" z3="-0.36408"/>
<atom elementType="H" id="a3" x3="-3.82443" y3="-0.17509" z3="-1.7543"/>
<atom elementType="H" id="a4" x3="-4.5433" y3="-1.12008" z3="-0.44276"/>
<atom elementType="C" id="a5" x3="-2.61323" y3="-0.25272" z3="0.06693"/>
<atom elementType="C" id="a6" x3="-1.70591" y3="-1.39744" z3="-0.41043"/>
<atom elementType="C" id="a7" x3="-0.25395" y3="-1.00542" z3="-0.05666"/>
<atom elementType="C" id="a8" x3="0.77933" y3="-1.80305" z3="-0.90528"/>
<atom elementType="H" id="a9" x3="0.48937" y3="-2.8582" z3="-0.84087"/>
<atom elementType="C" id="a10" x3="2.11897" y3="-1.49505" z3="-0.30408"/>
<atom elementType="C" id="a11" x3="2.68007" y3="-0.35794" z3="-0.73815"/>
<atom elementType="C" id="a12" x3="3.25995" y3="0.67663" z3="0.16383"/>
<atom elementType="H" id="a13" x3="3.41294" y3="0.29577" z3="1.1766"/>
<atom elementType="H" id="a14" x3="4.20663" y3="1.12132" z3="-0.16541"/>
<atom elementType="C" id="a15" x3="2.21117" y3="1.81322" z3="0.1546"/>
<atom elementType="C" id="a16" x3="0.68097" y3="1.66095" z3="0.03741"/>
<atom elementType="C" id="a17" x3="-1.74327" y3="0.96722" z3="-0.29485"/>
<atom elementType="H" id="a18" x3="-1.81925" y3="1.1701" z3="-1.37479"/>
<atom elementType="H" id="a19" x3="-2.06391" y3="1.87372" z3="0.21807"/>
<atom elementType="C" id="a20" x3="2.53303" y3="-2.26422" z3="0.92251"/>
<atom elementType="H" id="a21" x3="3.42505" y3="-1.85239" z3="1.39867"/>
<atom elementType="H" id="a22" x3="1.73864" y3="-2.33565" z3="1.67704"/>
<atom elementType="H" id="a23" x3="2.77076" y3="-3.29506" z3="0.63123"/>
<atom elementType="H" id="a24" x3="-1.96465" y3="-2.36266" z3="0.0350"/>
<atom elementType="C" id="a25" x3="-2.85204" y3="-0.31378" z3="1.58925"/>
<atom elementType="H" id="a26" x3="-3.44534" y3="0.54287" z3="1.92638"/>
<atom elementType="H" id="a27" x3="-1.92018" y3="-0.31964" z3="2.16854"/>
<atom elementType="H" id="a28" x3="-3.4017" y3="-1.22189" z3="1.8552"/>
<atom elementType="H" id="a29" x3="2.33942" y3="0.03077" z3="-1.70049"/>
<atom elementType="H" id="a30" x3="0.7175" y3="-1.50243" z3="-1.95653"/>
<atom elementType="C" id="a31" x3="-0.27285" y3="0.58191" z3="-0.05468"/>
<atom elementType="H" id="a32" x3="0.07723" y3="0.98423" z3="1.09521"/>
<atom elementType="C" id="a33" x3="0.08337" y3="3.06943" z3="-0.02722"/>
<atom elementType="H" id="a34" x3="-0.6497" y3="3.25425" z3="0.76119"/>
<atom elementType="H" id="a35" x3="0.86195" y3="3.82518" z3="0.06484"/>
<atom elementType="H" id="a36" x3="-0.42528" y3="3.21006" z3="-0.98635"/>
<atom elementType="H" id="a37" x3="2.39899" y3="2.41835" z3="-0.74625"/>
<atom elementType="H" id="a38" x3="2.38042" y3="2.51354" z3="0.98345"/>
<atom elementType="H" id="a39" x3="-1.79314" y3="-1.50862" z3="-1.49899"/>
<atom elementType="H" id="a40" x3="-0.07798" y3="-1.28326" z3="0.98931"/>
</atomArray>
<bondArray/>
<formula concise="C15H25"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">180.16049999999996</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=1/15C.25H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;5;6;7;8;10;11;12;15;16;17;20;25;31;33;2;3;4;9;13;14;18;19;21;22;23;24;26;27;28;29;30;32;34;35;36;37;38;39;40/rA:40nC0H0H0H0C0C0C0C0H0C0C0C0H0H0C0C0C0H0H0C0H0H0H0H0C0H0H0H0H0H0C0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9606,-.2212,-.6682;-4.5599,.6439,-.3641;-3.8244,-.1751,-1.7543;-4.5433,-1.1201,-.4428;-2.6132,-.2527,.0669;-1.7059,-1.3974,-.4104;-.254,-1.0054,-.0567;.7793,-1.8031,-.9053;.4894,-2.8582,-.8409;2.119,-1.495,-.3041;2.6801,-.3579,-.7381;3.2599,.6766,.1638;3.4129,.2958,1.1766;4.2066,1.1213,-.1654;2.2112,1.8132,.1546;.681,1.6609,.0374;-1.7433,.9672,-.2949;-1.8193,1.1701,-1.3748;-2.0639,1.8737,.2181;2.533,-2.2642,.9225;3.4251,-1.8524,1.3987;1.7386,-2.3356,1.677;2.7708,-3.2951,.6312;-1.9647,-2.3627,.035;-2.852,-.3138,1.5893;-3.4453,.5429,1.9264;-1.9202,-.3196,2.1685;-3.4017,-1.2219,1.8552;2.3394,.0308,-1.7005;.7175,-1.5024,-1.9565;-.2728,.5819,-.0547;.0772,.9842,1.0952;.0834,3.0694,-.0272;-.6497,3.2542,.7612;.8619,3.8252,.0648;-.4253,3.2101,-.9863;2.399,2.4184,-.7462;2.3804,2.5135,.9835;-1.7931,-1.5086,-1.499;-.078,-1.2833,.9893;</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/dyotropic/7-5/CL_P02_sesqui_7-5.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=32</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=64GB</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=(calcfc,ts,noeigen,maxstep=5,notrust) freq=noraman mpw1pw91/6-31</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=5,9=1,10=4,11=1,18=20,26=3,38=1/1,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,71=2,74=-7,140=1/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10</scalar>
<scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1,31=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1,30=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=5,9=1,10=4,11=1,18=20,26=3/3(2)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
</list>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,71=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">7/30=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=5,9=1,11=1,18=20,26=3/3(-5)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">7-5</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="41">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 12 15 15 15 16 16 17 17 17 20 20 20 25 25 25 31 33 33 33</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="41">2 3 4 5 6 17 25 7 24 39 8 31 40 9 10 30 11 20 12 29 13 14 15 16 37 38 31 33 18 19 31 21 22 23 26 27 28 32 34 35 36</array>
<array dataType="xsd:double" dictRef="cc:distance" size="41">1.0954 1.0956 1.0946 1.5352 1.5367 1.5414 1.5422 1.545 1.0941 1.0977 1.5569 1.5874 1.0965 1.0962 1.5003 1.0951 1.3403 1.5059 1.49 1.0923 1.0928 1.0965 1.5466 1.5422 1.1014 1.0982 1.4431 1.5314 1.1015 1.0898 1.5389 1.0918 1.0979 1.0973 1.0952 1.0973 1.0943 1.2675 1.0923 1.0889 1.0947</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="81">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="81">2 2 2 3 3 4 1 1 1 6 6 17 5 5 5 7 7 24 6 6 6 8 8 31 7 7 7 9 9 10 8 8 11 10 10 12 11 11 11 13 13 14 12 12 12 16 16 37 15 15 31 5 5 5 18 18 19 10 10 10 21 21 22 5 5 5 26 26 27 7 7 7 16 16 17 16 16 16 34 34 35</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 25 25 25 25 25 25 31 31 31 31 31 31 33 33 33 33 33 33</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="81">3 4 5 4 5 5 6 17 25 17 25 25 7 24 39 24 39 39 8 31 40 31 40 40 9 10 30 10 30 30 11 20 20 12 29 29 13 14 15 14 15 15 16 37 38 37 38 38 31 33 33 18 19 31 19 31 31 21 22 23 22 23 23 26 27 28 27 28 28 16 17 32 17 32 32 34 35 36 35 36 36</array>
<array dataType="xsd:double" dictRef="cc:angle" size="81">108.0542 107.4658 111.3098 107.752 111.4955 110.5944 112.6277 111.5151 109.7281 100.5688 111.6282 110.5129 107.1418 113.0218 109.6684 110.6634 109.1143 107.1931 111.6481 104.0525 107.756 121.3894 106.4772 104.7203 106.5921 105.6052 110.1889 114.2212 107.8005 112.2543 114.7217 117.844 125.5954 123.7772 117.1729 114.0535 111.9333 115.8372 104.0489 107.3822 110.8919 106.5966 126.9228 107.0388 111.0771 99.2829 105.8568 103.9262 137.2627 107.4326 115.2833 109.6917 112.4458 107.7271 106.7353 105.3696 114.5789 112.7824 113.2074 108.8567 108.4191 107.0455 106.1445 110.9027 112.9454 110.5207 107.5614 107.5882 107.0875 137.7207 105.1614 108.3745 117.0181 61.4605 109.0258 112.7711 110.8391 109.6602 107.5408 107.3867 108.4891</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="121">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="121">2 2 2 3 3 3 4 4 4 1 1 1 17 17 17 25 25 25 1 1 1 6 6 6 25 25 25 1 1 1 6 6 6 17 17 17 5 5 5 24 24 24 39 39 39 6 6 6 31 31 31 40 40 40 6 6 6 8 8 8 40 40 40 7 7 9 9 30 30 8 8 20 20 8 8 8 11 11 11 10 10 10 29 29 29 11 11 11 13 13 13 14 14 14 12 12 37 37 38 38 15 15 15 33 33 33 15 15 15 31 31 31 5 5 5 18 18 18 19 19 19</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="121">5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 31 31 31 31 31 31 31 31 31 10 10 10 10 10 10 11 11 11 11 20 20 20 20 20 20 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 31 31 31 31 31 31 33 33 33 33 33 33 31 31 31 31 31 31 31 31 31</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="121">6 17 25 6 17 25 6 17 25 7 24 39 7 24 39 7 24 39 18 19 31 18 19 31 18 19 31 26 27 28 26 27 28 26 27 28 8 31 40 8 31 40 8 31 40 9 10 30 9 10 30 9 10 30 16 17 32 16 17 32 16 17 32 11 20 11 20 11 20 12 29 12 29 21 22 23 21 22 23 13 14 15 13 14 15 16 37 38 16 37 38 16 37 38 31 33 31 33 31 33 7 17 32 7 17 32 34 35 36 34 35 36 7 16 32 7 16 32 7 16 32</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="121">-175.8753 -63.6707 59.1164 -55.1348 57.0697 179.8569 64.7359 176.9404 -60.2724 157.6668 -80.1723 39.3625 38.8532 161.0142 -79.451 -78.369 43.792 163.3268 -41.3671 77.2367 -155.5684 78.2531 -163.1431 -35.9482 -163.704 -45.1002 82.0948 -58.1116 -178.9368 61.1192 176.306 55.4808 -64.4633 65.2665 -55.5587 -175.5028 -159.8951 -27.2848 83.5205 76.4821 -150.9076 -40.1023 -41.2314 91.3789 -157.8158 -48.9719 -170.8214 67.7353 -172.215 65.9355 -55.5078 68.3864 -53.4632 -174.9065 -171.7296 4.3101 120.7911 -44.9881 131.0515 -112.4675 75.2661 -108.6943 7.7868 -83.912 81.5286 159.296 -35.2634 36.1842 -158.3752 131.4799 -21.9702 -32.6561 173.8938 -169.2211 -45.6515 72.132 -5.53 118.0396 -124.1768 14.9595 138.5194 -104.8453 169.1451 -67.2951 49.3402 33.524 -82.6652 164.5117 -86.9838 156.827 44.004 156.437 40.2479 -72.5752 2.1756 -175.9756 121.7937 -56.3576 -130.7523 51.0964 1.4619 -174.2467 87.7503 179.5112 3.8026 -94.2004 -122.9423 -2.3103 117.4466 58.4451 179.0772 -61.1659 19.9841 -163.0056 -96.0501 -97.0643 79.946 146.9015 145.9279 -37.0618 29.8938</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="121">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 7 out of a maximum of 240</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="114">-0.00591 0.00050 0.00159 0.00220 0.00239 0.00307 0.00321 0.00449 0.00721 0.00783 0.01217 0.01632 0.01767 0.01997 0.02388 0.02677 0.02820 0.03348 0.03437 0.03528 0.03617 0.03685 0.03855 0.03985 0.04048 0.04173 0.04344 0.04424 0.04531 0.04545 0.04590 0.04610 0.04699 0.04933 0.05472 0.05565 0.05772 0.05845 0.06014 0.06267 0.06360 0.06773 0.06876 0.06941 0.07114 0.07219 0.09095 0.09202 0.09300 0.09713 0.11291 0.12034 0.12078 0.12120 0.12504 0.12518 0.12697 0.13239 0.14143 0.14341 0.14395 0.14651 0.14751 0.14878 0.15231 0.15462 0.16468 0.16583 0.17332 0.17754 0.19033 0.19454 0.19930 0.20204 0.21548 0.22822 0.24286 0.25020 0.26144 0.26497 0.26819 0.27721 0.27861 0.30357 0.30681 0.32013 0.32871 0.32986 0.33129 0.33477 0.33569 0.33631 0.33679 0.33797 0.33957 0.34164 0.34229 0.34237 0.34272 0.34354 0.34371 0.34580 0.34631 0.34735 0.34764 0.34820 0.34847 0.35232 0.35339 0.35359 0.35582 0.36995 0.53879 0.60969</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda0">1.632103333e-10</scalar>
<scalar dataType="xsd:double" dictRef="g:lambda">0.00000000e+00</scalar>
</list>
<list cmlx:templateRef="nolinear">
<scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
</list>
<list cmlx:templateRef="iteration">
<array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00039625 0.00000008</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000006 0.00000001</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="243">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 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 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</array>
<array dataType="xsd:double" dictRef="g:lastval" size="243">2.06617 2.06686 2.06474 2.88391 2.88803 2.89639 2.89601 2.90316 2.06455 2.07177 2.92177 2.98380 2.07037 2.06871 2.82173 2.06672 2.52420 2.82975 2.80311 2.06221 2.06224 2.06877 2.90207 2.88347 2.08152 2.07449 2.72266 2.86990 2.07802 2.05787 2.89656 2.06022 2.07092 2.06987 2.06629 2.07109 2.06449 2.32711 2.06170 2.05597 2.06657 1.88639 1.87568 1.94259 1.88148 1.94500 1.93003 1.96667 1.94766 1.91765 1.75265 1.94739 1.92698 1.86759 1.97443 1.91117 1.93425 1.90382 1.87199 1.94843 1.81549 1.88309 2.11218 1.85833 1.83388 1.86277 1.83404 1.92546 1.99612 1.88210 1.96043 2.00060 2.05868 2.19197 2.15875 2.04516 1.99416 1.95271 2.02524 1.80632 1.87500 1.93600 1.86621 2.21241 1.86895 1.95210 1.72397 1.85012 1.80334 2.39761 1.87824 2.00724 1.91442 1.96003 1.86945 1.86608 1.84537 2.00430 1.96969 1.97625 1.89901 1.89315 1.86754 1.85144 1.93600 1.97291 1.92916 1.87719 1.87669 1.86780 2.40429 1.83468 1.87916 2.03891 1.12993 1.89014 1.96520 1.93888 1.91227 1.87852 1.87079 1.89566 -3.07148 -1.11497 1.02844 -0.96430 0.99221 3.13562 1.12814 3.08465 -1.05513 2.76645 -1.38160 0.70527 0.69227 2.82740 -1.36891 -1.34977 0.78537 2.87224 -0.75101 1.32138 -2.74587 1.33699 -2.87380 -0.65787 -2.88908 -0.81668 1.39925 -1.01859 -3.12866 1.06141 3.07031 0.96023 -1.13288 1.13697 -0.97310 -3.06621 -2.77254 -0.46692 1.47459 1.35059 -2.62698 -0.68547 -0.70656 1.59905 -2.74262 -0.85340 -2.97952 1.18682 -2.99776 1.15930 -0.95755 1.19764 -0.92849 -3.04533 -2.97305 0.04785 2.06022 -0.76673 2.25418 -2.01664 1.33304 -1.92924 0.08312 -1.46773 1.42034 2.77863 -0.61648 0.62605 -2.76906 2.30734 -0.37708 -0.55832 3.04045 -2.93434 -0.77512 1.27883 -0.07693 2.08228 -2.14695 0.24248 2.40220 -1.84291 2.93880 -1.18466 0.85342 0.56439 -1.44960 2.86979 -1.53243 2.73676 0.77297 2.71145 0.69745 -1.26634 0.10365 -3.05403 2.18236 -0.97532 -2.23907 0.88644 -0.04774 -3.05872 1.50267 3.11078 0.09979 -1.62200 -2.13599 -0.02750 2.06703 0.99359 3.10207 -1.08658 0.38486 -2.84756 -1.61989 -1.65600 1.39477 2.62243 2.57441 -0.65801 0.56966</array>
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000004 0.000001 0.001725 0.000396</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">-2.718003e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 12 15 15 15 16 16 17 17 17 20 20 20 25 25 25 31 33 33 33</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="41">2 3 4 5 6 17 25 7 24 39 8 31 40 9 10 30 11 20 12 29 13 14 15 16 37 38 31 33 18 19 31 21 22 23 26 27 28 32 34 35 36</array>
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</list>
<list cmlx:templateRef="angle">
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<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="120">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="120">2 2 2 3 3 3 4 4 4 1 1 1 17 17 17 25 25 25 1 1 1 6 6 6 25 25 25 1 1 1 6 6 6 17 17 17 5 5 5 24 24 24 39 39 39 6 6 6 31 31 31 40 40 40 6 6 6 8 8 8 40 40 40 7 7 9 9 30 30 8 8 20 20 8 8 8 11 11 11 10 10 10 29 29 29 11 11 11 13 13 13 14 14 14 12 12 37 37 38 38 15 15 15 33 33 33 15 15 15 31 31 31 5 5 5 18 18 18 19 19</array>
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4.736226 5.487592 4.092661 2.876516 2.190942 1.095137 1.770553 2.166739 2.577980 3.963363 4.507266 4.718709 4.204932 3.739528 3.862086 3.730404 4.885023 3.487887 4.325587 3.865205 3.758444 3.449654 5.169823 6.048921 5.037120 5.619237 2.246524 0.000000 3.823765 4.298635 4.009423 4.613473 2.487724 2.469419 1.587444 2.742008 3.610180 3.177537 3.173352 3.540811 3.896533 4.513198 2.780333 1.443112 1.538920 2.116609 2.225099 4.114397 4.659664 3.944245 4.976433 3.397163 3.187007 3.740432 2.910194 4.085472 3.136300 2.990363 0.000000 4.568036 4.873213 4.968564 5.304974 3.134639 3.334497 2.322759 3.501975 4.322331 3.503365 3.455057 3.330433 3.406992 4.319715 2.475005 1.393333 2.290575 3.119629 2.478916 4.075930 4.398456 3.757718 5.077670 4.061403 3.241842 3.646113 2.615679 4.188978 3.720555 3.988299 1.267541 0.000000 5.252937 5.249451 5.364757 6.255463 4.279862 4.827144 4.088901 4.999643 5.996974 5.005480 4.358343 3.981538 4.497603 4.562402 2.477625 1.531385 2.797776 3.007225 2.469965 5.945639 6.117541 5.904182 6.939913 5.805680 4.761908 4.759402 4.507931 5.839927 4.138004 5.002626 2.513053 2.368111 0.000000 5.008436 4.834251 5.307258 5.978668 4.078765 4.911875 4.355496 5.513215 6.420759 5.599662 5.136469 4.720838 5.042839 5.384415 3.260222 2.198445 2.746206 3.205307 2.049601 6.372540 6.564124 6.147354 7.389853 5.814308 4.273975 4.065083 4.045676 5.367147 5.038408 5.646349 2.819415 2.406861 1.092311 0.000000 6.337831 6.300875 6.424445 7.343702 5.357808 5.839135 4.959306 5.711823 6.754754 5.479150 4.631293 3.958991 4.494479 4.307065 2.424135 2.171963 3.883871 4.038665 3.520272 6.372509 6.370510 6.428347 7.393390 6.802934 5.766152 5.726396 5.417134 6.845219 4.438119 5.700019 3.438148 3.122247 1.088946 1.759523 0.000000 4.936984 4.905870 4.858308 6.000309 4.229343 4.816712 4.320181 5.156442 6.138526 5.392286 4.736604 4.617585 5.282367 5.146978 3.194334 2.161397 2.691766 2.501095 2.433422 6.508689 6.792772 6.521587 7.426157 5.870946 4.994029 4.971787 4.964563 6.047785 4.273343 4.945171 2.792567 3.088642 1.094731 1.762449 1.772097 0.000000 6.886101 7.191720 6.817113 7.797949 5.737438 5.614553 4.385868 4.524245 5.612271 3.948243 2.790493 2.145480 3.038222 2.299395 1.101358 2.034548 4.412239 4.443734 4.598263 4.972839 4.888013 5.376702 5.888863 6.519951 6.363367 6.694519 5.886243 7.325774 2.571900 4.434489 3.315043 3.292148 2.510579 3.502230 2.235969 2.942952 0.000000 7.100413 7.312964 7.295490 7.948284 5.781761 5.825526 4.517172 4.976317 5.979952 4.218400 3.361414 2.195356 2.453955 2.567723 1.098220 2.123688 4.585845 5.000343 4.554918 4.780578 4.508320 4.940405 5.832345 6.599737 5.978245 6.221911 5.284557 6.938758 3.656417 5.247553 3.442204 2.766943 2.570394 3.127249 2.206816 3.498178 1.732420 0.000000 2.654363 3.684567 2.443280 2.971523 2.168389 1.097696 2.168556 2.656462 2.732094 4.090549 4.681083 5.750995 6.125186 6.685228 5.459253 4.304402 2.753580 2.681719 3.802864 5.015014 5.978643 4.821266 5.344006 1.764069 3.476514 4.321054 3.857542 3.730993 4.414562 2.551997 2.961016 4.054928 5.161972 5.394518 6.159906 4.939608 5.793241 6.305466 0.000000 4.353168 5.062898 4.774025 4.692175 2.887955 2.149988 1.096453 2.143505 2.480293 2.558181 3.383367 3.957819 3.836008 5.047108 3.940195 3.185981 3.080079 3.826222 3.808575 2.790000 3.572493 2.209206 3.505832 2.373883 2.999210 3.943600 2.390162 3.435211 3.847791 3.059211 2.146333 2.275268 4.472733 4.579078 5.275822 4.920751 4.780113 4.523216 3.030543 0.000000</array>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.8737499 0.4460648 0.3371015</array>
</module>
</module>
<module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
<array dataType="xsd:double" dictRef="g:alphaocc" size="52">-10.40638 -10.39510 -10.38643 -10.38239 -10.37876 -10.37500 -10.36443 -10.35806 -10.35612 -10.34904 -1.07918 -1.01019 -0.98495 -0.94965 -0.90611 -0.90515 -0.85939 -0.83758 -0.83095 -0.82636 -0.78971 -0.75923 -0.69721 -0.68364 -0.67927 -0.65626 -0.64349 -0.63154 -0.60451 -0.59708 -0.59340 -0.58583 -0.57905 -0.57532 -0.56458 -0.55951 -0.54919 -0.53301 -0.52520 -0.52336 -0.51608 -0.50734 -0.50441 -0.50106 -0.49544 -0.48596 -0.47866 -0.47493 -0.46277 -0.45894 -0.44474 -0.35906</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="293">-0.21499 -0.12814 -0.10885 -0.04337 -0.03780 -0.02727 -0.01923 -0.01375 -0.00263 -0.00151 0.00909 0.01711 0.01867 0.02503 0.03118 0.04351 0.04754 0.05465 0.05639 0.05974 0.06294 0.06427 0.07530 0.08065 0.08185 0.08699 0.09611 0.10161 0.10667 0.11132 0.12088 0.12303 0.13112 0.13790 0.13924 0.15168 0.16220 0.17408 0.18761 0.19403 0.23938 0.26732 0.30664 0.34397 0.35641 0.38085 0.39384 0.39955 0.40132 0.40811 0.41424 0.42310 0.43567 0.44367 0.45554 0.46760 0.47615 0.48070 0.49320 0.50148 0.50819 0.52563 0.53765 0.54823 0.55338 0.57405 0.57884 0.58320 0.59690 0.60583 0.61537 0.62144 0.63026 0.63750 0.64978 0.65806 0.67584 0.67936 0.69189 0.70134 0.70932 0.71670 0.72483 0.72916 0.73692 0.73781 0.75326 0.76245 0.76625 0.77486 0.77654 0.78396 0.78831 0.79211 0.79923 0.80317 0.81165 0.82281 0.82789 0.83426 0.83922 0.84173 0.84743 0.85826 0.87411 0.88210 0.89375 0.90430 0.91836 0.93978 0.97504 0.98876 1.02106 1.04024 1.05003 1.06521 1.11897 1.13254 1.18453 1.19334 1.22415 1.24465 1.24803 1.27130 1.29122 1.32396 1.33334 1.33810 1.36416 1.39844 1.41307 1.42931 1.44169 1.45530 1.46595 1.48459 1.51383 1.55762 1.57395 1.57736 1.60113 1.62984 1.63492 1.65077 1.66134 1.66335 1.67852 1.69303 1.70046 1.70993 1.71490 1.73092 1.73763 1.75077 1.76375 1.76903 1.78213 1.79685 1.80226 1.82667 1.83182 1.84523 1.84969 1.88270 1.88660 1.89292 1.91246 1.91924 1.94207 1.94441 1.94769 1.94946 1.95635 1.95687 1.97499 1.98623 1.99480 2.00440 2.00977 2.01439 2.02258 2.02453 2.03798 2.04619 2.05200 2.07561 2.08181 2.09277 2.10086 2.11429 2.13207 2.13772 2.15402 2.15754 2.18086 2.19459 2.20318 2.20716 2.22654 2.24028 2.25538 2.26993 2.28004 2.29492 2.30901 2.31858 2.32903 2.36184 2.36788 2.39339 2.41569 2.42724 2.43386 2.44857 2.45173 2.46520 2.48101 2.49185 2.50674 2.51724 2.53743 2.55493 2.56582 2.58044 2.58497 2.59189 2.61180 2.62586 2.63602 2.64218 2.65064 2.66762 2.69371 2.69439 2.70022 2.70953 2.71490 2.74295 2.74614 2.75646 2.78291 2.78721 2.79581 2.80251 2.81787 2.83750 2.84638 2.85983 2.88410 2.91617 2.92786 2.95224 2.95475 2.97272 3.08448 3.09706 3.12353 3.13781 3.15278 3.18723 3.19170 3.20401 3.22591 3.28975 3.29776 3.32847 3.33423 3.33909 3.34319 3.34364 3.34873 3.36043 3.37316 3.39199 3.41044 3.41628 3.43626 3.44461 4.06051 4.13589 4.19628 4.27947 4.32662 4.34391 4.41483 4.43983 4.47183 4.51805 4.54151 4.60060 4.62046 4.68580 4.75850</array>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="40">C H H H C C C C H C C C H H C C C H H C H H H H C H H H H H C H C H H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="40">-0.382968 0.150763 0.141776 0.162258 -0.058666 -0.241311 -0.143567 -0.288097 0.169063 0.089135 -0.143189 -0.282312 0.161059 0.179917 -0.318693 0.034697 -0.264456 0.194481 0.167442 -0.447808 0.160527 0.139977 0.185163 0.169381 -0.382384 0.155118 0.111411 0.169564 0.119094 0.161843 -0.015307 0.243187 -0.456027 0.200369 0.195274 0.209296 0.215956 0.202379 0.157499 0.178153</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</module>
<list cmlx:templateRef="multipole" dictRef="cc:multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1773 3.9498 0.8772</array>
<scalar dataType="xsd:double" dictRef="x:dipole">4.0499</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.2043 -69.4258 -86.9985</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.3358 2.4429 -0.6419</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.0052 6.7837 -10.7889 4.3358 2.4429 -0.6419</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-7.6573 29.2573 -2.0941 11.5977 11.1420 10.2738 -2.1457 3.6921 3.3423 -3.8495</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2716.5704 -1233.9021 -416.7713 58.7720 25.6862 12.0006 -3.1586 9.0914 -1.6434 -655.8078 -545.7774 -297.0476 -17.8843 3.3349 4.1534</array>
</list>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-3.951325" y3="-0.219052" z3="-0.660155">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a2" x3="-4.54792" y3="0.645887" z3="-0.353839">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a3" x3="-3.819911" y3="-0.173477" z3="-1.746032">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a4" x3="-4.533046" y3="-1.116572" z3="-0.431634">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="-2.604204" y3="-0.251151" z3="0.066481">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a6" x3="-1.702137" y3="-1.393678" z3="-0.413111">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a7" x3="-0.254008" y3="-1.005878" z3="-0.057654">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a8" x3="0.775807" y3="-1.797457" z3="-0.906442">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="0.487205" y3="-2.852543" z3="-0.846371">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a10" x3="2.109991" y3="-1.488641" z3="-0.301982">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="2.669081" y3="-0.351929" z3="-0.733098">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="3.25038" y3="0.676293" z3="0.169852">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a13" x3="3.399475" y3="0.293036" z3="1.181568">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a14" x3="4.198208" y3="1.119096" z3="-0.155886">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="2.204505" y3="1.808498" z3="0.159165">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="0.682548" y3="1.654762" z3="0.031909">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a17" x3="-1.736511" y3="0.964066" z3="-0.299205">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="-1.810606" y3="1.161498" z3="-1.37946">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="-2.058819" y3="1.871879" z3="0.209618">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a20" x3="2.521728" y3="-2.25613" z3="0.921641">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="3.409143" y3="-1.84142" z3="1.40218">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a22" x3="1.725256" y3="-2.333769" z3="1.672023">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="2.765655" y3="-3.28426" z3="0.629353">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a24" x3="-1.963226" y3="-2.359473" z3="0.027895">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a25" x3="-2.833259" y3="-0.310157" z3="1.585777">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a26" x3="-3.4229" y3="0.546983" z3="1.925348">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a27" x3="-1.898805" y3="-0.316873" z3="2.159694">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a28" x3="-3.382475" y3="-1.21626" z3="1.855958">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a29" x3="2.328079" y3="0.038631" z3="-1.693963">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="0.715348" y3="-1.493051" z3="-1.955963">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a31" x3="-0.270946" y3="0.57695" z3="-0.051803">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a32" x3="0.061202" y3="0.966861" z3="1.091775">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a33" x3="0.083944" y3="3.056799" z3="-0.032835">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a34" x3="-0.648646" y3="3.239019" z3="0.755813">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a35" x3="0.859564" y3="3.815058" z3="0.057989">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="-0.427098" y3="3.194956" z3="-0.990349">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</atom>
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C15H25"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">180.16049999999996</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/15C.25H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;5;6;7;8;10;11;12;15;16;17;20;25;31;33;2;3;4;9;13;14;18;19;21;22;23;24;26;27;28;29;30;32;34;35;36;37;38;39;40/rA:40nC0H0H0H0C0C0C0C0H0C0C0C0H0H0C0C0C0H0H0C0H0H0H0H0C0H0H0H0H0H0C0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9513,-.2191,-.6602;-4.5479,.6459,-.3538;-3.8199,-.1735,-1.746;-4.533,-1.1166,-.4316;-2.6042,-.2512,.0665;-1.7021,-1.3937,-.4131;-.254,-1.0059,-.0577;.7758,-1.7975,-.9064;.4872,-2.8525,-.8464;2.11,-1.4886,-.302;2.6691,-.3519,-.7331;3.2504,.6763,.1699;3.3995,.293,1.1816;4.1982,1.1191,-.1559;2.2045,1.8085,.1592;.6825,1.6548,.0319;-1.7365,.9641,-.2992;-1.8106,1.1615,-1.3795;-2.0588,1.8719,.2096;2.5217,-2.2561,.9216;3.4091,-1.8414,1.4022;1.7253,-2.3338,1.672;2.7657,-3.2843,.6294;-1.9632,-2.3595,.0279;-2.8333,-.3102,1.5858;-3.4229,.547,1.9253;-1.8988,-.3169,2.1597;-3.3825,-1.2163,1.856;2.3281,.0386,-1.694;.7153,-1.4931,-1.956;-.2709,.5769,-.0518;.0612,.9669,1.0918;.0839,3.0568,-.0328;-.6486,3.239,.7558;.8596,3.8151,.058;-.4271,3.195,-.9903;2.3934,2.4149,-.7406;2.3681,2.512,.986;-1.7889,-1.4995,-1.5016;-.0788,-1.2884,.9869;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.8792202 0.4491212 0.3395022</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</property>
</atom>
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</property>
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</atom>
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<bondArray/>
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</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
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</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
</module>
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<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
</module>
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<module cmlx:templateRef="l202.orient">
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</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
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</module>
<module cmlx:templateRef="l202.rotconst">
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</property>
<formula convention="iupac:inchi" inline="InChI=1/15C.25H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;5;6;7;8;10;11;12;15;16;17;20;25;31;33;2;3;4;9;13;14;18;19;21;22;23;24;26;27;28;29;30;32;34;35;36;37;38;39;40/rA:40nC0H0H0H0C0C0C0C0H0C0C0C0H0H0C0C0C0H0H0C0H0H0H0H0C0H0H0H0H0H0C0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9416,-.223,-.6467;-4.5353,.6438,-.344;-3.8183,-.1874,-1.7329;-4.5206,-1.1175,-.4054;-2.593,-.248,.0672;-1.6973,-1.3927,-.405;-.2523,-1.0063,-.0548;.7703,-1.7859,-.9132;.4831,-2.8412,-.8646;2.1,-1.4807,-.3063;2.6545,-.34,-.7253;3.2368,.6751,.1862;3.3794,.2825,1.1943;4.1869,1.1171,-.131;2.1946,1.803,.1791;.684,1.6496,.0273;-1.7284,.9576,-.318;-1.7933,1.1286,-1.4023;-2.0582,1.8747,.1678;2.513,-2.2567,.9061;3.389,-1.8358,1.4001;1.7122,-2.3592,1.6471;2.7759,-3.2752,.6007;-1.9607,-2.3551,.0398;-2.8073,-.289,1.5841;-3.389,.5739,1.9198;-1.8687,-.2952,2.1499;-3.3584,-1.1882,1.8691;2.3107,.0599,-1.6807;.7083,-1.4697,-1.9583;-.2702,.5725,-.0445;.0203,.9422,1.0937;.0855,3.0435,-.0452;-.6583,3.2213,.7329;.8554,3.8058,.0544;-.4156,3.1772,-1.008;2.3913,2.4197,-.7121;2.3456,2.504,1.0103;-1.7856,-1.5018,-1.4923;-.0692,-1.2959,.9859;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.distmat">
<array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 1.093370 0.000000 1.093736 1.770325 0.000000 1.092611 1.762520 1.766557 0.000000 1.526101 2.176416 2.178416 2.166835 0.000000 2.542315 3.493578 2.777519 2.836663 1.528280 0.000000 3.817748 4.599011 4.025362 4.284178 2.463560 1.536285 0.000000 4.971537 5.863227 4.927768 5.357135 3.826080 2.549972 1.546135 0.000000 5.145902 6.131917 5.128212 5.312146 4.129835 2.657747 2.136193 1.094715 0.000000 6.180544 6.967256 6.223731 6.631347 4.866625 3.799667 2.412809 1.493194 2.185629 0.000000 6.597617 7.266817 6.552570 7.224229 5.307851 4.488790 3.056620 2.382448 3.315137 1.335749 0.000000 7.282170 7.790240 7.362184 7.983837 5.903684 5.382489 3.880595 3.653621 4.588175 2.486461 1.483340 0.000000 7.565819 8.070873 7.784362 8.181030 6.100934 5.580056 4.050930 3.940462 4.731262 2.645274 2.144252 1.091288 0.000000 8.254298 8.737570 8.267438 8.993837 6.918781 6.402943 4.921427 4.551038 5.470260 3.336801 2.196454 1.094748 1.762124 0.000000 6.514513 6.848956 6.616043 7.346079 5.209602 5.069537 3.732790 4.012695 5.058295 3.320722 2.371041 1.535707 2.178615 2.129738 0.000000 5.035596 5.328300 5.171459 5.910394 3.787012 3.887560 2.817290 3.562962 4.582857 3.451829 2.899595 2.737064 3.239712 3.546591 1.525865 0.000000 2.529776 2.824450 2.771371 3.479944 1.532706 2.352044 2.470852 3.758304 4.429433 4.539000 4.589102 4.998777 5.369597 5.920396 4.043733 2.533410 0.000000 2.648171 2.978844 2.437588 3.671148 2.166571 2.713052 2.957787 3.912269 4.607609 4.813304 4.732682 5.294429 5.849356 6.113801 4.342652 2.907297 1.099639 0.000000 2.934412 2.812988 3.311022 3.917345 2.191305 3.336765 3.407501 4.750722 5.455574 5.364186 5.283205 5.429240 5.758138 6.297935 4.253391 2.755053 1.088978 1.758419 0.000000 6.943238 7.723573 7.164585 7.244931 5.550659 4.493558 3.183255 2.562854 2.756322 1.497440 2.520862 3.104443 2.698337 3.906347 4.136480 4.401808 5.460681 5.944116 6.205543 0.000000 7.779956 8.484345 8.029802 8.144767 6.331028 5.415268 4.007885 3.494450 3.818868 2.167732 2.700703 2.793087 2.128244 3.420556 4.019680 4.620474 6.078011 6.595204 6.705048 1.090219 0.000000 6.464550 7.212045 6.835770 6.678507 5.048580 4.095144 2.930135 2.787686 2.837581 2.176654 3.254710 3.696728 3.156389 4.622766 4.439720 4.444194 5.167219 5.809642 5.859158 1.095882 1.773848 0.000000 7.483141 8.348965 7.646205 7.675120 6.186636 4.956357 3.840240 2.921026 2.755488 2.121202 3.223051 3.998634 3.656969 4.670977 5.128670 5.381262 6.248951 6.654566 7.076541 1.095326 1.756891 1.750894 0.000000 2.990219 3.971099 3.360415 2.878014 2.200179 1.092515 2.178789 2.948054 2.650742 4.168221 5.093768 6.018176 6.066850 7.062457 5.880116 4.799243 3.340054 3.774155 4.232896 4.557855 5.544299 4.009211 4.857678 0.000000 2.503519 2.752030 3.469166 2.753199 1.532502 2.531172 3.119097 4.612736 4.830815 5.392216 5.930229 6.278186 6.225257 7.337388 5.600835 4.286182 2.517114 3.457820 2.692329 5.712895 6.389090 4.971482 6.407597 2.714896 0.000000 2.743617 2.538442 3.755821 3.090007 2.177400 3.483375 4.029271 5.558331 5.865899 6.269484 6.660018 6.849633 6.813387 7.867307 5.976373 4.618265 2.812897 3.726979 2.555899 6.623682 7.212317 5.890618 7.386604 3.762137 1.093435 0.000000 3.481839 3.769891 4.346125 3.773382 2.205535 2.785900 2.824700 4.309232 4.593466 4.815495 5.359860 5.555569 5.365560 6.623213 4.979635 3.847627 2.771210 3.827678 2.945032 4.959178 5.529787 4.163572 5.731725 2.950276 1.095972 1.766257 0.000000 2.757012 3.104713 3.766631 2.555192 2.171759 2.823543 3.658178 5.014484 4.996235 5.883212 6.603428 7.057008 6.929354 8.139146 6.529840 5.271300 3.470503 4.303389 3.737153 6.045004 6.794576 5.208769 6.602596 2.580974 1.092483 1.763118 1.759398 0.000000 6.343542 6.999686 6.134247 7.048397 5.215047 4.449909 3.217024 2.523609 3.524490 2.075272 1.091273 2.172838 3.075255 2.653128 2.551591 2.844375 4.356327 4.250025 5.079172 3.478256 3.774521 4.157412 4.067373 5.199762 6.080705 6.761255 5.680398 6.804218 0.000000 4.989605 5.879476 4.710130 5.466011 4.061318 2.864589 2.181987 1.093660 1.768596 2.160174 2.565989 3.948721 4.488209 4.704342 4.181834 3.697709 3.810495 3.649411 4.833090 3.475767 4.312656 3.846868 3.752832 3.449692 5.128616 6.000343 4.989774 5.591639 2.232554 0.000000 3.804536 4.276169 4.002153 4.588304 2.465995 2.455324 1.578961 2.720245 3.590721 3.146816 3.138516 3.516120 3.865014 4.491053 2.763905 1.440770 1.532792 2.114867 2.222071 4.080927 4.612620 3.922528 4.949757 3.381735 3.135515 3.685820 2.850169 4.037179 3.098579 2.964942 0.000000 4.481435 4.786373 4.899037 5.206710 3.049525 3.263122 2.278126 3.468849 4.285193 3.486506 3.448443 3.352756 3.424724 4.346329 2.510944 1.441559 2.247469 3.090923 2.459060 4.059722 4.377086 3.750698 5.061894 3.988432 3.122793 3.527254 2.493031 4.068858 3.704262 3.950351 1.231455 0.000000 5.220060 5.215299 5.341038 6.217743 4.245086 4.794510 4.063842 4.954331 5.954682 4.959308 4.302351 3.948836 4.473133 4.532022 2.457075 1.518683 2.777744 3.006387 2.450905 5.906668 6.066999 5.890525 6.897875 5.774019 4.704086 4.693858 4.447960 5.782059 4.065491 4.941288 2.496419 2.390939 0.000000 4.954465 4.778541 5.261697 5.919405 4.027701 4.864509 4.319499 5.461060 6.372474 5.549540 5.077795 4.685494 5.015201 5.352507 3.233747 2.184045 2.715562 3.197947 2.023012 6.332067 6.511481 6.131606 7.349535 5.768341 4.203006 3.984283 3.979852 5.293931 4.963379 5.578146 2.787664 2.405204 1.091007 0.000000 6.303417 6.262244 6.401802 7.304225 5.322056 5.809561 4.939096 5.675415 6.720458 5.442989 4.586093 3.935670 4.481448 4.285091 2.412490 2.163139 3.863546 4.037894 3.497255 6.342378 6.329030 6.424711 7.357067 6.774014 5.702828 5.651490 5.350681 6.781499 4.377244 5.648259 3.424985 3.158692 1.087973 1.758702 0.000000 4.911628 4.881639 4.839872 5.971517 4.198677 4.784362 4.293839 5.103733 6.086784 5.340155 4.677242 4.585490 5.256565 5.118198 3.179731 2.148175 2.669528 2.500053 2.403536 6.462741 6.738207 6.498333 7.376114 5.838840 4.945050 4.918326 4.913378 5.999515 4.195644 4.874414 2.780971 3.098728 1.093582 1.758234 1.771756 0.000000 6.862446 7.160053 6.811604 7.770493 5.706760 5.598692 4.376996 4.511690 5.598331 3.932319 2.772318 2.136706 3.029632 2.293190 1.101494 2.013564 4.389212 4.433272 4.568259 4.949939 4.854484 5.372602 5.856909 6.504197 6.295638 6.614036 5.805977 7.262122 2.552185 4.417343 3.307774 3.326464 2.479965 3.468456 2.206242 2.922309 0.000000 7.050582 7.255400 7.263771 7.890797 5.731722 5.790707 4.495036 4.958290 5.962775 4.203758 3.346034 2.195044 2.457164 2.572198 1.097772 2.111165 4.555599 4.984238 4.527608 4.764732 4.480408 4.945398 5.809613 6.564859 5.889198 6.118677 5.186018 6.848768 3.635401 5.223345 3.418418 2.802346 2.552057 3.100759 2.197499 3.485795 1.725028 0.000000 2.645520 3.671952 2.432598 2.968047 2.157844 1.096333 2.159468 2.636084 2.708289 4.062683 4.653274 5.725501 6.089257 6.662014 5.436657 4.282509 2.725975 2.631997 3.772432 4.979942 5.937490 4.777630 5.322903 1.762439 3.461118 4.303728 3.837767 3.724370 4.387984 2.537294 2.948833 3.990243 5.123972 5.341422 6.126805 4.899489 5.782197 6.275073 0.000000 4.337299 5.047503 4.761998 4.667194 2.883038 2.143542 1.095595 2.133452 2.473281 2.531677 3.355659 3.931214 3.798358 5.018377 3.921577 3.187834 3.087290 3.815016 3.831221 2.756267 3.524469 2.177391 3.487201 2.365345 2.978116 3.922956 2.365272 3.407416 3.822659 3.050113 2.143174 2.242513 4.462893 4.562519 5.267793 4.909620 4.768981 4.502359 3.021586 0.000000</array>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.8850174 0.4529428 0.3423079</array>
</module>
</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=1111111111111111111111111111111111111111</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">Keep R1 ints in memory in canonical form, NReq=1923519439.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  0 Test12= 1.67D-14 1.00D-09 XBig12= 8.59D-02 7.74D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   117 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  1 Test12= 1.67D-14 1.00D-09 XBig12= 4.85D-03 2.86D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  2 Test12= 1.67D-14 1.00D-09 XBig12= 3.57D-05 9.21D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  3 Test12= 1.67D-14 1.00D-09 XBig12= 9.25D-08 3.51D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  4 Test12= 1.67D-14 1.00D-09 XBig12= 1.34D-10 1.41D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">80 vectors produced by pass  5 Test12= 1.67D-14 1.00D-09 XBig12= 1.23D-13 3.36D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  6 Test12= 1.67D-14 1.00D-09 XBig12= 1.30D-16 1.46D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 4.72D-16</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   668 with   123 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
</list>
</module>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="40">6 1 1 1 6 6 6 6 1 6 6 6 1 1 6 6 6 1 1 6 1 1 1 1 6 1 1 1 1 1 6 1 6 1 1 1 1 1 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002674556 0.000020806 0.001293439</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000986160 -0.001087556 -0.000193601</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000134024 -0.000033528 0.001301297</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000993315 0.001083178 -0.000061489</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000547312 -0.000152471 0.000687226</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001245850 0.003258359 0.001267254</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000520439 0.001259099 -0.002090885</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000394107 0.002458827 0.002037981</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000019084 0.001087802 0.000129612</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000889021 0.001616836 0.001685329</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002529457 0.000317176 0.003142309</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002633823 -0.000112916 -0.001499019</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000464977 0.000247792 -0.000894921</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001113208 -0.000418097 0.000251616</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001295259 -0.003398826 -0.000133693</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000053150 -0.000367428 0.000787498</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001669461 -0.002999268 0.001376074</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000427123 -0.000482317 0.000916105</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000245077 -0.000223746 -0.000103237</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001242519 0.001755781 -0.002304568</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000891735 -0.000150501 -0.000645862</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000817626 0.000097331 -0.000982629</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000357945 0.001379950 0.000171199</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000338999 0.001106857 -0.000266537</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000961244 0.000192632 -0.003545199</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000692168 -0.000945641 -0.000620735</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000654463 0.000035387 -0.000746672</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000585598 0.001072734 -0.000592018</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000222545 -0.000245391 0.000831771</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000050923 -0.000080705 0.001071160</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001177731 -0.001390110 -0.001175641</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000389047 0.000743828 -0.002076666</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000678887 -0.003839770 0.000155933</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000626360 -0.000509378 -0.000573992</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000198125 -0.000771539 0.000022485</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000546747 -0.000411691 0.000848924</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000681662 -0.000374700 0.000528282</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000470398 -0.000437381 -0.000773401</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000195922 0.000470045 0.001007366</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000070567 0.000228539 -0.000232095</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.003839770</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.001218181</scalar>
</list>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-586.227553215</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT5910.500S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-04-23T04:30:14.000</scalar>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="15">1 5 6 7 8 10 11 12 15 16 17 20 25 31 33</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="15">C C C C C C C C C C C C C C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="15">0.071830 -0.058666 0.085569 0.034587 0.042809 0.089135 -0.024095 0.058664 0.099642 0.034697 0.097466 0.037858 0.053709 0.227881 0.148913</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>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
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<list cmlx:templateRef="row">
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<array dataType="xsd:string" dictRef="cc:elementType" size="40">C H H H C C C C H C C C H H C C C H H C H H H H C H H H H H C H C H H H H H H H</array>
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</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
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<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">219.427 24.217 235.435 0.698 -9.153 192.156</array>
</module>
</property>
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<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
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<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.4937 -69.2036 -86.9851</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.4380 2.4351 -0.6676</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7338 7.0239 -10.7577 4.4380 2.4351 -0.6676</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.8926 29.6700 -2.2201 12.3388 11.1000 10.5240 -1.9819 3.7431 3.1069 -3.6255</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2679.1657 -1215.6788 -414.2304 57.2795 23.1835 11.7742 -3.6901 7.5376 -2.3048 -644.7095 -538.3860 -293.2139 -17.1718 2.2359 4.4163</array>
</list>
</property>
</propertyList>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
<scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-586.2275532</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.016E-9</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.6E-7</scalar>
<scalar dataType="xsd:string" dictRef="x:Quadrupole">2.7759743,5.2220978,-7.9980721,3.2995646,1.8104457,-0.4963623</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H25)]</scalar>
<array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">0.1427276 1.598948 0.3456172</array>
</module>
</module>
<molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-3.94159849" y3="-0.22295914" z3="-0.64674673">
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.0" size="3">-0.000001015 0.000000457 -0.000000910</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.1" size="3">0.000000090 0.000000646 -0.000000377</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.2" size="3">0.000000070 0.000000457 -0.000000294</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.3" size="3">-0.000000124 0.000000631 -0.000000246</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.4" size="3">0.000000823 0.000000292 0.000000104</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.5" size="3">-0.000000812 -0.000000424 -0.000000982</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.6" size="3">0.000000305 -0.000000867 0.000001811</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.7" size="3">0.000001045 -0.000001876 -0.000001096</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.8" size="3">-0.000000227 -0.000000197 0.000000230</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.9" size="3">0.000000237 -0.000000902 0.000000118</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.10" size="3">-0.000000189 0.000000317 -0.000000522</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.11" size="3">0.000001880 -0.000001302 0.000000404</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.12" size="3">0.000000016 -0.000000216 0.000000252</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.13" size="3">0.000000200 -0.000000609 0.000000233</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.14" size="3">0.000002026 0.000000323 0.000002544</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.15" size="3">-0.000000673 -0.000001192 -0.000003493</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.16" size="3">-0.000001220 0.000000579 -0.000001381</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.17" size="3">0.000000190 0.000001015 -0.000000311</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.18" size="3">-0.000000080 -0.000000607 0.000000188</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.19" size="3">-0.000000233 -0.000000762 0.000001316</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.20" size="3">-0.000000224 -0.000000742 0.000000166</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.21" size="3">-0.000000370 -0.000000020 0.000000356</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.22" size="3">-0.000000805 -0.000000540 0.000000368</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.23" size="3">-0.000000298 -0.000000063 -0.000000732</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.24" size="3">-0.000000177 0.000000649 0.000001191</array>
</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 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>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.39" size="3">-0.000001303 0.000000004 0.000000273</array>
</property>
</atom>
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<atom elementType="H" id="a3" x3="-3.81831482" y3="-0.18738385" z3="-1.73292949"/>
<atom elementType="H" id="a4" x3="-4.52062735" y3="-1.11754728" z3="-0.40542221"/>
<atom elementType="C" id="a5" x3="-2.59303638" y3="-0.24796023" z3="0.06721436"/>
<atom elementType="C" id="a6" x3="-1.69733784" y3="-1.39267024" z3="-0.40501705"/>
<atom elementType="C" id="a7" x3="-0.25227362" y3="-1.00630249" z3="-0.05475671"/>
<atom elementType="C" id="a8" x3="0.77033643" y3="-1.78591453" z3="-0.91324831"/>
<atom elementType="H" id="a9" x3="0.48309335" y3="-2.84115242" z3="-0.86462216"/>
<atom elementType="C" id="a10" x3="2.10002504" y3="-1.48072788" z3="-0.30627439"/>
<atom elementType="C" id="a11" x3="2.65451248" y3="-0.34002193" z3="-0.72527101"/>
<atom elementType="C" id="a12" x3="3.23682226" y3="0.67512363" z3="0.18615263"/>
<atom elementType="H" id="a13" x3="3.37936887" y3="0.28248868" z3="1.19433296"/>
<atom elementType="H" id="a14" x3="4.1868506" y3="1.11709367" z3="-0.13099321"/>
<atom elementType="C" id="a15" x3="2.19456377" y3="1.80297231" z3="0.17908415"/>
<atom elementType="C" id="a16" x3="0.68403606" y3="1.64958021" z3="0.02729573"/>
<atom elementType="C" id="a17" x3="-1.72844017" y3="0.95755722" z3="-0.31799718"/>
<atom elementType="H" id="a18" x3="-1.79329775" y3="1.12860795" z3="-1.40231274"/>
<atom elementType="H" id="a19" x3="-2.05820778" y3="1.87469423" z3="0.16778715"/>
<atom elementType="C" id="a20" x3="2.5129692" y3="-2.25665864" z3="0.90605134"/>
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<atom elementType="H" id="a22" x3="1.71218252" y3="-2.3591512" z3="1.64712642"/>
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</atomArray>
<bondArray/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">180.16049999999996</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/15C.25H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;5;6;7;8;10;11;12;15;16;17;20;25;31;33;2;3;4;9;13;14;18;19;21;22;23;24;26;27;28;29;30;32;34;35;36;37;38;39;40/rA:40nC0H0H0H0C0C0C0C0H0C0C0C0H0H0C0C0C0H0H0C0H0H0H0H0C0H0H0H0H0H0C0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9416,-.223,-.6467;-4.5353,.6438,-.344;-3.8183,-.1874,-1.7329;-4.5206,-1.1175,-.4054;-2.593,-.248,.0672;-1.6973,-1.3927,-.405;-.2523,-1.0063,-.0548;.7703,-1.7859,-.9132;.4831,-2.8412,-.8646;2.1,-1.4807,-.3063;2.6545,-.34,-.7253;3.2368,.6751,.1862;3.3794,.2825,1.1943;4.1869,1.1171,-.131;2.1946,1.803,.1791;.684,1.6496,.0273;-1.7284,.9576,-.318;-1.7933,1.1286,-1.4023;-2.0582,1.8747,.1678;2.513,-2.2567,.9061;3.389,-1.8358,1.4001;1.7122,-2.3592,1.6471;2.7759,-3.2752,.6007;-1.9607,-2.3551,.0398;-2.8073,-.289,1.5841;-3.389,.5739,1.9198;-1.8687,-.2952,2.1499;-3.3584,-1.1882,1.8691;2.3107,.0599,-1.6807;.7083,-1.4697,-1.9583;-.2702,.5725,-.0445;.0203,.9422,1.0937;.0855,3.0435,-.0452;-.6583,3.2213,.7329;.8554,3.8058,.0544;-.4156,3.1772,-1.008;2.3913,2.4197,-.7121;2.3456,2.504,1.0103;-1.7856,-1.5018,-1.4923;-.0692,-1.2959,.9859;</scalar>
</formula>
</molecule>
</module>
</module>
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<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">7-5</scalar>
</parameter>
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<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
</parameterList>
</module>
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<scalar dataType="xsd:string">RmPW1PW91</scalar>
</parameter>
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<scalar dataType="xsd:string">6-31G(d,p)</scalar>
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<scalar dataType="xsd:string">Freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#N</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Geom=AllCheck</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Guess=TCheck</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">SCRF=Check</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">GenChk</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">RmPW1PW91/6-31G(d,p)</scalar>
</parameter>
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<scalar dataType="xsd:string">Freq</scalar>
</parameter>
</parameterList>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<bondArray/>
<formula concise="C15H25"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">180.16049999999996</scalar>
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;5;6;7;8;10;11;12;15;16;17;20;25;31;33;2;3;4;9;13;14;18;19;21;22;23;24;26;27;28;29;30;32;34;35;36;37;38;39;40/rA:40nC0H0H0H0C0C0C0C0H0C0C0C0H0H0C0C0C0H0H0C0H0H0H0H0C0H0H0H0H0H0C0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9416,-.223,-.6467;-4.5353,.6438,-.344;-3.8183,-.1874,-1.7329;-4.5206,-1.1175,-.4054;-2.593,-.248,.0672;-1.6973,-1.3927,-.405;-.2523,-1.0063,-.0548;.7703,-1.7859,-.9132;.4831,-2.8412,-.8646;2.1,-1.4807,-.3063;2.6545,-.34,-.7253;3.2368,.6751,.1862;3.3794,.2825,1.1943;4.1869,1.1171,-.131;2.1946,1.803,.1791;.684,1.6496,.0273;-1.7284,.9576,-.318;-1.7933,1.1286,-1.4023;-2.0582,1.8747,.1678;2.513,-2.2567,.9061;3.389,-1.8358,1.4001;1.7122,-2.3592,1.6471;2.7759,-3.2752,.6007;-1.9607,-2.3551,.0398;-2.8073,-.289,1.5841;-3.389,.5739,1.9198;-1.8687,-.2952,2.1499;-3.3584,-1.1882,1.8691;2.3107,.0599,-1.6807;.7083,-1.4697,-1.9583;-.2702,.5725,-.0445;.0203,.9422,1.0937;.0855,3.0435,-.0452;-.6583,3.2213,.7329;.8554,3.8058,.0544;-.4156,3.1772,-1.008;2.3913,2.4197,-.7121;2.3456,2.504,1.0103;-1.7856,-1.5018,-1.4923;-.0692,-1.2959,.9859;</scalar>
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<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">7-5</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>
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<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">Charge =  1 Multiplicity = 1</scalar>
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</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="41">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 12 15 15 15 16 16 17 17 17 20 20 20 25 25 25 31 33 33 33</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="41">2 3 4 5 6 17 25 7 24 39 8 31 40 9 10 30 11 20 12 29 13 14 15 16 37 38 31 33 18 19 31 21 22 23 26 27 28 32 34 35 36</array>
<array dataType="xsd:double" dictRef="cc:distance" size="41">1.0934 1.0937 1.0926 1.5261 1.5283 1.5327 1.5325 1.5363 1.0925 1.0963 1.5461 1.579 1.0956 1.0947 1.4932 1.0937 1.3357 1.4974 1.4833 1.0913 1.0913 1.0947 1.5357 1.5259 1.1015 1.0978 1.4408 1.5187 1.0996 1.089 1.5328 1.0902 1.0959 1.0953 1.0934 1.096 1.0925 1.2315 1.091 1.088 1.0936</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="81">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="81">2 2 2 3 3 4 1 1 1 6 6 17 5 5 5 7 7 24 6 6 6 8 8 31 7 7 7 9 9 10 8 8 11 10 10 12 11 11 11 13 13 14 12 12 12 16 16 37 15 15 31 5 5 5 18 18 19 10 10 10 21 21 22 5 5 5 26 26 27 7 7 7 16 16 17 16 16 16 34 34 35</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 25 25 25 25 25 25 31 31 31 31 31 31 33 33 33 33 33 33</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="81">3 4 5 4 5 5 6 17 25 17 25 25 7 24 39 24 39 39 8 31 40 31 40 40 9 10 30 10 30 30 11 20 20 12 29 29 13 14 15 14 15 15 16 37 38 37 38 38 31 33 33 18 19 31 19 31 31 21 22 23 22 23 23 26 27 28 27 28 28 16 17 32 17 32 32 34 35 36 35 36 36</array>
<array dataType="xsd:double" dictRef="cc:angle" size="81">108.082 107.4687 111.302 107.8009 111.4402 110.5824 112.6818 111.5929 109.873 100.4197 111.5772 110.4079 107.0053 113.1264 109.5021 110.8242 109.0808 107.2571 111.6368 104.0201 107.8932 121.0187 106.4744 105.0735 106.7288 105.0826 110.3206 114.3694 107.8365 112.3246 114.6259 117.9539 125.5906 123.6872 117.1793 114.2571 111.8821 116.0376 103.4945 107.4297 110.9246 106.9259 126.7618 107.0831 111.8471 98.7764 106.0042 103.3239 137.3728 107.6154 115.0065 109.6882 112.3013 107.1115 106.9184 105.7318 114.8377 112.8551 113.2306 108.8052 108.4697 107.002 106.0798 110.9245 113.0396 110.5329 107.555 107.5263 107.0169 137.7559 105.1194 107.6679 116.8212 64.7405 108.2972 112.5978 111.0898 109.5652 107.6312 107.1886 108.6133</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="121">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="121">2 2 2 3 3 3 4 4 4 1 1 1 17 17 17 25 25 25 1 1 1 6 6 6 25 25 25 1 1 1 6 6 6 17 17 17 5 5 5 24 24 24 39 39 39 6 6 6 31 31 31 40 40 40 6 6 6 8 8 8 40 40 40 7 7 9 9 30 30 8 8 20 20 8 8 8 11 11 11 10 10 10 29 29 29 11 11 11 13 13 13 14 14 14 12 12 37 37 38 38 15 15 15 33 33 33 15 15 15 31 31 31 5 5 5 18 18 18 19 19 19</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="121">5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 31 31 31 31 31 31 31 31 31 10 10 10 10 10 10 11 11 11 11 20 20 20 20 20 20 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 31 31 31 31 31 31 33 33 33 33 33 33 31 31 31 31 31 31 31 31 31</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="121">6 17 25 6 17 25 6 17 25 7 24 39 7 24 39 7 24 39 18 19 31 18 19 31 18 19 31 26 27 28 26 27 28 26 27 28 8 31 40 8 31 40 8 31 40 9 10 30 9 10 30 9 10 30 16 17 32 16 17 32 16 17 32 11 20 11 20 11 20 12 29 12 29 21 22 23 21 22 23 13 14 15 13 14 15 16 37 38 16 37 38 16 37 38 31 33 31 33 31 33 7 17 32 7 17 32 34 35 36 34 35 36 7 16 32 7 16 32 7 16 32</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="121">-175.983 -63.883 58.9252 -55.2505 56.8495 179.6577 64.6374 176.7374 -60.4544 158.5061 -79.1598 40.4091 39.664 161.9981 -78.433 -77.3359 44.9981 164.5671 -43.0298 75.7097 -157.3267 76.6038 -164.6567 -37.6931 -165.5319 -46.7924 80.1712 -58.3607 -179.2592 60.8146 175.9155 55.017 -64.9091 65.1437 -55.7548 -175.6809 -158.8546 -26.7528 84.4878 77.3834 -150.5148 -39.2743 -40.4829 91.6189 -157.1406 -48.896 -170.7141 67.9998 -171.7592 66.4228 -54.8634 68.6196 -53.1985 -174.4847 -170.3435 2.7417 118.0419 -43.9303 129.1548 -115.545 76.3774 -110.5375 4.7627 -84.0945 81.3798 159.2039 -35.3218 35.8703 -158.6555 132.201 -21.605 -31.9892 174.2048 -168.1251 -44.4112 73.2716 -4.4079 119.306 -123.0112 13.8929 137.6359 -105.5909 168.3811 -67.8759 48.8973 32.3371 -83.0562 164.4267 -87.8017 156.805 44.2879 155.3544 39.9611 -72.5559 5.9386 -174.9832 125.0402 -55.8816 -128.2891 50.7891 -2.7351 -175.2518 86.0966 178.2343 5.7177 -92.9339 -122.3829 -1.5759 118.4321 56.9282 177.7353 -62.2567 22.0508 -163.1529 -92.813 -94.8819 79.9144 150.2543 147.5028 -37.7009 32.639</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="121">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="114">-0.00508 0.00061 0.00147 0.00238 0.00257 0.00329 0.00341 0.00491 0.00712 0.00831 0.01211 0.01634 0.01830 0.02005 0.02450 0.02687 0.02865 0.03393 0.03528 0.03600 0.03676 0.03768 0.03909 0.03985 0.04148 0.04243 0.04419 0.04443 0.04558 0.04589 0.04636 0.04684 0.04740 0.05018 0.05479 0.05536 0.05762 0.05870 0.06073 0.06390 0.06486 0.06864 0.06914 0.06975 0.07250 0.07302 0.09187 0.09330 0.09416 0.09888 0.11360 0.12177 0.12230 0.12244 0.12652 0.12669 0.12821 0.13374 0.14030 0.14461 0.14505 0.14871 0.15004 0.15031 0.15361 0.15896 0.16780 0.17096 0.18051 0.18498 0.19566 0.19945 0.20537 0.20786 0.22584 0.23816 0.25461 0.26033 0.27135 0.27556 0.28150 0.28970 0.29171 0.31500 0.31961 0.32885 0.33071 0.33327 0.33650 0.33802 0.33820 0.33837 0.33943 0.34033 0.34251 0.34536 0.34623 0.34642 0.34669 0.34717 0.34728 0.34900 0.35024 0.35077 0.35131 0.35151 0.35219 0.35480 0.35680 0.35856 0.36120 0.38169 0.56076 0.62657</array>
<module cmlx:templateRef="negativeeigenvaluelist">
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">A74      D101       R38       D55       D61</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                   -0.34250   0.32832   0.28574  -0.24717  -0.24173</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D58      D120      D115      D117      D118</scalar>
</module>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 78.14 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">0.00035700 0.00000006</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000005 0.00000001</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="243">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 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 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</array>
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000004 0.000001 0.001511 0.000357</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">-2.629931e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 12 15 15 15 16 16 17 17 17 20 20 20 25 25 25 31 33 33 33</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="41">2 3 4 5 6 17 25 7 24 39 8 31 40 9 10 30 11 20 12 29 13 14 15 16 37 38 31 33 18 19 31 21 22 23 26 27 28 32 34 35 36</array>
<array dataType="xsd:double" dictRef="cc:distance" size="41">1.0934 1.0937 1.0926 1.5261 1.5283 1.5327 1.5325 1.5363 1.0925 1.0963 1.5461 1.579 1.0956 1.0947 1.4932 1.0937 1.3357 1.4974 1.4833 1.0913 1.0913 1.0947 1.5357 1.5259 1.1015 1.0978 1.4408 1.5187 1.0996 1.089 1.5328 1.0902 1.0959 1.0953 1.0934 1.096 1.0925 1.2315 1.091 1.088 1.0936</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">
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<array dataType="xsd:integer" dictRef="g:atom1" size="81">2 2 2 3 3 4 1 1 1 6 6 17 5 5 5 7 7 24 6 6 6 8 8 31 7 7 7 9 9 10 8 8 11 10 10 12 11 11 11 13 13 14 12 12 12 16 16 37 15 15 31 5 5 5 18 18 19 10 10 10 21 21 22 5 5 5 26 26 27 7 7 7 16 16 17 16 16 16 34 34 35</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 25 25 25 25 25 25 31 31 31 31 31 31 33 33 33 33 33 33</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="81">3 4 5 4 5 5 6 17 25 17 25 25 7 24 39 24 39 39 8 31 40 31 40 40 9 10 30 10 30 30 11 20 20 12 29 29 13 14 15 14 15 15 16 37 38 37 38 38 31 33 33 18 19 31 19 31 31 21 22 23 22 23 23 26 27 28 27 28 28 16 17 32 17 32 32 34 35 36 35 36 36</array>
<array dataType="xsd:double" dictRef="cc:angle" size="81">108.082 107.4687 111.302 107.8009 111.4402 110.5824 112.6818 111.5929 109.873 100.4197 111.5772 110.4079 107.0053 113.1264 109.5021 110.8242 109.0808 107.2571 111.6368 104.0201 107.8932 121.0187 106.4744 105.0735 106.7288 105.0826 110.3206 114.3694 107.8365 112.3246 114.6259 117.9539 125.5906 123.6872 117.1793 114.2571 111.8821 116.0376 103.4945 107.4297 110.9246 106.9259 126.7618 107.0831 111.8471 98.7764 106.0042 103.3239 137.3728 107.6154 115.0065 109.6882 112.3013 107.1115 106.9184 105.7318 114.8377 112.8551 113.2306 108.8052 108.4697 107.002 106.0798 110.9245 113.0396 110.5329 107.555 107.5263 107.0169 137.7559 105.1194 107.6679 116.8212 64.7405 108.2972 112.5978 111.0898 109.5652 107.6312 107.1886 108.6133</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="120">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="120">2 2 2 3 3 3 4 4 4 1 1 1 17 17 17 25 25 25 1 1 1 6 6 6 25 25 25 1 1 1 6 6 6 17 17 17 5 5 5 24 24 24 39 39 39 6 6 6 31 31 31 40 40 40 6 6 6 8 8 8 40 40 40 7 7 9 9 30 30 8 8 20 20 8 8 8 11 11 11 10 10 10 29 29 29 11 11 11 13 13 13 14 14 14 12 12 37 37 38 38 15 15 15 33 33 33 15 15 15 31 31 31 5 5 5 18 18 18 19 19</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="120">5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 25 25 25 25 25 25 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 31 31 31 31 31 31 31 31 31 10 10 10 10 10 10 11 11 11 11 20 20 20 20 20 20 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 31 31 31 31 31 31 33 33 33 33 33 33 31 31 31 31 31 31 31 31</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="120">6 17 25 6 17 25 6 17 25 7 24 39 7 24 39 7 24 39 18 19 31 18 19 31 18 19 31 26 27 28 26 27 28 26 27 28 8 31 40 8 31 40 8 31 40 9 10 30 9 10 30 9 10 30 16 17 32 16 17 32 16 17 32 11 20 11 20 11 20 12 29 12 29 21 22 23 21 22 23 13 14 15 13 14 15 16 37 38 16 37 38 16 37 38 31 33 31 33 31 33 7 17 32 7 17 32 34 35 36 34 35 36 7 16 32 7 16 32 7 16</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="120">-175.983 -63.883 58.9252 -55.2505 56.8495 179.6577 64.6374 176.7374 -60.4544 158.5061 -79.1598 40.4091 39.664 161.9981 -78.433 -77.3359 44.9981 164.5671 -43.0298 75.7097 -157.3267 76.6038 -164.6567 -37.6931 -165.5319 -46.7924 80.1712 -58.3607 -179.2592 60.8146 175.9155 55.017 -64.9091 65.1437 -55.7548 -175.6809 -158.8546 -26.7528 84.4878 77.3834 -150.5148 -39.2743 -40.4829 91.6189 -157.1406 -48.896 -170.7141 67.9998 -171.7592 66.4228 -54.8634 68.6196 -53.1985 -174.4847 -170.3435 2.7417 118.0419 -43.9303 129.1548 -115.545 76.3774 -110.5375 4.7627 -84.0945 81.3798 159.2039 -35.3218 35.8703 -158.6555 132.201 -21.605 -31.9892 174.2048 -168.1251 -44.4112 73.2716 -4.4079 119.306 -123.0112 13.8929 137.6359 -105.5909 168.3811 -67.8759 48.8973 32.3371 -83.0562 164.4267 -87.8017 156.805 44.2879 155.3544 39.9611 -72.5559 5.9386 -174.9832 125.0402 -55.8816 -128.2891 50.7891 -2.7351 -175.2518 86.0966 178.2343 5.7177 -92.9339 -122.3829 -1.5759 118.4321 56.9282 177.7353 -62.2567 22.0508 -163.1529 -92.813 -94.8819 79.9144 150.2543 147.5028 -37.7009</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
</module>
<scalar dictRef="l103.converged.count">1</scalar>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d,p)</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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.distmat">
<array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 1.093370 0.000000 1.093736 1.770325 0.000000 1.092611 1.762520 1.766557 0.000000 1.526101 2.176416 2.178416 2.166835 0.000000 2.542315 3.493578 2.777519 2.836663 1.528280 0.000000 3.817748 4.599011 4.025362 4.284178 2.463560 1.536285 0.000000 4.971537 5.863227 4.927768 5.357135 3.826080 2.549972 1.546135 0.000000 5.145902 6.131917 5.128212 5.312146 4.129835 2.657747 2.136193 1.094715 0.000000 6.180544 6.967256 6.223731 6.631347 4.866625 3.799667 2.412809 1.493194 2.185629 0.000000 6.597617 7.266817 6.552570 7.224229 5.307851 4.488790 3.056620 2.382448 3.315137 1.335749 0.000000 7.282170 7.790240 7.362184 7.983837 5.903684 5.382489 3.880595 3.653621 4.588175 2.486461 1.483340 0.000000 7.565819 8.070873 7.784362 8.181030 6.100934 5.580056 4.050930 3.940462 4.731262 2.645274 2.144252 1.091288 0.000000 8.254298 8.737570 8.267438 8.993837 6.918781 6.402943 4.921427 4.551038 5.470260 3.336801 2.196454 1.094748 1.762124 0.000000 6.514513 6.848956 6.616043 7.346079 5.209602 5.069537 3.732790 4.012695 5.058295 3.320722 2.371041 1.535707 2.178615 2.129738 0.000000 5.035596 5.328300 5.171459 5.910394 3.787012 3.887560 2.817290 3.562962 4.582857 3.451829 2.899595 2.737064 3.239712 3.546591 1.525865 0.000000 2.529776 2.824450 2.771371 3.479944 1.532706 2.352044 2.470852 3.758304 4.429433 4.539000 4.589102 4.998777 5.369597 5.920396 4.043733 2.533410 0.000000 2.648171 2.978844 2.437588 3.671148 2.166571 2.713052 2.957787 3.912269 4.607609 4.813304 4.732682 5.294429 5.849356 6.113801 4.342652 2.907297 1.099639 0.000000 2.934412 2.812988 3.311022 3.917345 2.191305 3.336765 3.407501 4.750722 5.455574 5.364186 5.283205 5.429240 5.758138 6.297935 4.253391 2.755053 1.088978 1.758419 0.000000 6.943238 7.723573 7.164585 7.244931 5.550659 4.493558 3.183255 2.562854 2.756322 1.497440 2.520862 3.104443 2.698337 3.906347 4.136480 4.401808 5.460681 5.944116 6.205543 0.000000 7.779956 8.484345 8.029802 8.144767 6.331028 5.415268 4.007885 3.494450 3.818868 2.167732 2.700703 2.793087 2.128244 3.420556 4.019680 4.620474 6.078011 6.595204 6.705048 1.090219 0.000000 6.464550 7.212045 6.835770 6.678507 5.048580 4.095144 2.930135 2.787686 2.837581 2.176654 3.254710 3.696728 3.156389 4.622766 4.439720 4.444194 5.167219 5.809642 5.859158 1.095882 1.773848 0.000000 7.483141 8.348965 7.646205 7.675120 6.186636 4.956357 3.840240 2.921026 2.755488 2.121202 3.223051 3.998634 3.656969 4.670977 5.128670 5.381262 6.248951 6.654566 7.076541 1.095326 1.756891 1.750894 0.000000 2.990219 3.971099 3.360415 2.878014 2.200179 1.092515 2.178789 2.948054 2.650742 4.168221 5.093768 6.018176 6.066850 7.062457 5.880116 4.799243 3.340054 3.774155 4.232896 4.557855 5.544299 4.009211 4.857678 0.000000 2.503519 2.752030 3.469166 2.753199 1.532502 2.531172 3.119097 4.612736 4.830815 5.392216 5.930229 6.278186 6.225257 7.337388 5.600835 4.286182 2.517114 3.457820 2.692329 5.712895 6.389090 4.971482 6.407597 2.714896 0.000000 2.743617 2.538442 3.755821 3.090007 2.177400 3.483375 4.029271 5.558331 5.865899 6.269484 6.660018 6.849633 6.813387 7.867307 5.976373 4.618265 2.812897 3.726979 2.555899 6.623682 7.212317 5.890618 7.386604 3.762137 1.093435 0.000000 3.481839 3.769891 4.346125 3.773382 2.205535 2.785900 2.824700 4.309232 4.593466 4.815495 5.359860 5.555569 5.365560 6.623213 4.979635 3.847627 2.771210 3.827678 2.945032 4.959178 5.529787 4.163572 5.731725 2.950276 1.095972 1.766257 0.000000 2.757012 3.104713 3.766631 2.555192 2.171759 2.823543 3.658178 5.014484 4.996235 5.883212 6.603428 7.057008 6.929354 8.139146 6.529840 5.271300 3.470503 4.303389 3.737153 6.045004 6.794576 5.208769 6.602596 2.580974 1.092483 1.763118 1.759398 0.000000 6.343542 6.999686 6.134247 7.048397 5.215047 4.449909 3.217024 2.523609 3.524490 2.075272 1.091273 2.172838 3.075255 2.653128 2.551591 2.844375 4.356327 4.250025 5.079172 3.478256 3.774521 4.157412 4.067373 5.199762 6.080705 6.761255 5.680398 6.804218 0.000000 4.989605 5.879476 4.710130 5.466011 4.061318 2.864589 2.181987 1.093660 1.768596 2.160174 2.565989 3.948721 4.488209 4.704342 4.181834 3.697709 3.810495 3.649411 4.833090 3.475767 4.312656 3.846868 3.752832 3.449692 5.128616 6.000343 4.989774 5.591639 2.232554 0.000000 3.804536 4.276169 4.002153 4.588304 2.465995 2.455324 1.578961 2.720245 3.590721 3.146816 3.138516 3.516120 3.865014 4.491053 2.763905 1.440770 1.532792 2.114867 2.222071 4.080927 4.612620 3.922528 4.949757 3.381735 3.135515 3.685820 2.850169 4.037179 3.098579 2.964942 0.000000 4.481435 4.786373 4.899037 5.206710 3.049525 3.263122 2.278126 3.468849 4.285193 3.486506 3.448443 3.352756 3.424724 4.346329 2.510944 1.441559 2.247469 3.090923 2.459060 4.059722 4.377086 3.750698 5.061894 3.988432 3.122793 3.527254 2.493031 4.068858 3.704262 3.950351 1.231455 0.000000 5.220060 5.215299 5.341038 6.217743 4.245086 4.794510 4.063842 4.954331 5.954682 4.959308 4.302351 3.948836 4.473133 4.532022 2.457075 1.518683 2.777744 3.006387 2.450905 5.906668 6.066999 5.890525 6.897875 5.774019 4.704086 4.693858 4.447960 5.782059 4.065491 4.941288 2.496419 2.390939 0.000000 4.954465 4.778541 5.261697 5.919405 4.027701 4.864509 4.319499 5.461060 6.372474 5.549540 5.077795 4.685494 5.015201 5.352507 3.233747 2.184045 2.715562 3.197947 2.023012 6.332067 6.511481 6.131606 7.349535 5.768341 4.203006 3.984283 3.979852 5.293931 4.963379 5.578146 2.787664 2.405204 1.091007 0.000000 6.303417 6.262244 6.401802 7.304225 5.322056 5.809561 4.939096 5.675415 6.720458 5.442989 4.586093 3.935670 4.481448 4.285091 2.412490 2.163139 3.863546 4.037894 3.497255 6.342378 6.329030 6.424711 7.357067 6.774014 5.702828 5.651490 5.350681 6.781499 4.377244 5.648259 3.424985 3.158692 1.087973 1.758702 0.000000 4.911628 4.881639 4.839872 5.971517 4.198677 4.784362 4.293839 5.103733 6.086784 5.340155 4.677242 4.585490 5.256565 5.118198 3.179731 2.148175 2.669528 2.500053 2.403536 6.462741 6.738207 6.498333 7.376114 5.838840 4.945050 4.918326 4.913378 5.999515 4.195644 4.874414 2.780971 3.098728 1.093582 1.758234 1.771756 0.000000 6.862446 7.160053 6.811604 7.770493 5.706760 5.598692 4.376996 4.511690 5.598331 3.932319 2.772318 2.136706 3.029632 2.293190 1.101494 2.013564 4.389212 4.433272 4.568259 4.949939 4.854484 5.372602 5.856909 6.504197 6.295638 6.614036 5.805977 7.262122 2.552185 4.417343 3.307774 3.326464 2.479965 3.468456 2.206242 2.922309 0.000000 7.050582 7.255400 7.263771 7.890797 5.731722 5.790707 4.495036 4.958290 5.962775 4.203758 3.346034 2.195044 2.457164 2.572198 1.097772 2.111165 4.555599 4.984238 4.527608 4.764732 4.480408 4.945398 5.809613 6.564859 5.889198 6.118677 5.186018 6.848768 3.635401 5.223345 3.418418 2.802346 2.552057 3.100759 2.197499 3.485795 1.725028 0.000000 2.645520 3.671952 2.432598 2.968047 2.157844 1.096333 2.159468 2.636084 2.708289 4.062683 4.653274 5.725501 6.089257 6.662014 5.436657 4.282509 2.725975 2.631997 3.772432 4.979942 5.937490 4.777630 5.322903 1.762439 3.461118 4.303728 3.837767 3.724370 4.387984 2.537294 2.948833 3.990243 5.123972 5.341422 6.126805 4.899489 5.782197 6.275073 0.000000 4.337299 5.047503 4.761998 4.667194 2.883038 2.143542 1.095595 2.133452 2.473281 2.531677 3.355659 3.931214 3.798358 5.018377 3.921577 3.187834 3.087290 3.815016 3.831221 2.756267 3.524469 2.177391 3.487201 2.365345 2.978116 3.922956 2.365272 3.407416 3.822659 3.050113 2.143174 2.242513 4.462893 4.562519 5.267793 4.909620 4.768981 4.502359 3.021586 0.000000</array>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.8850174 0.4529428 0.3423079</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">-586.227553215</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=1111111111111111111111111111111111111111</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">Keep R1 ints in memory in canonical form, NReq=1923519439.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">120 vectors produced by pass  0 Test12= 1.67D-14 1.00D-09 XBig12= 1.24D+02 3.95D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   120 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">120 vectors produced by pass  1 Test12= 1.67D-14 1.00D-09 XBig12= 9.05D+00 7.80D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">120 vectors produced by pass  2 Test12= 1.67D-14 1.00D-09 XBig12= 6.87D-02 3.14D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">120 vectors produced by pass  3 Test12= 1.67D-14 1.00D-09 XBig12= 1.47D-04 1.18D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">120 vectors produced by pass  4 Test12= 1.67D-14 1.00D-09 XBig12= 2.01D-07 3.88D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">80 vectors produced by pass  5 Test12= 1.67D-14 1.00D-09 XBig12= 2.03D-10 1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass  6 Test12= 1.67D-14 1.00D-09 XBig12= 2.09D-13 4.44D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 1.67D-14 1.00D-09 XBig12= 2.10D-16 1.55D-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   688 with   123 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      152.21 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">PT3736S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-04-23T04:32:12.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="52">-10.40280 -10.39106 -10.38593 -10.37991 -10.37740 -10.37193 -10.36358 -10.35681 -10.35539 -10.34685 -1.08213 -1.01489 -0.98897 -0.95336 -0.90976 -0.90730 -0.85988 -0.83976 -0.83230 -0.82719 -0.79145 -0.75938 -0.69893 -0.68418 -0.68097 -0.65911 -0.64605 -0.63458 -0.60742 -0.59935 -0.59569 -0.58826 -0.58098 -0.57606 -0.56613 -0.56125 -0.55039 -0.53347 -0.52712 -0.52279 -0.51658 -0.50758 -0.50477 -0.50154 -0.49558 -0.48639 -0.47888 -0.47472 -0.46211 -0.45910 -0.44422 -0.36016</array>
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<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="40">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="40">C H H H C C C C H C C C H H C C C H H C H H H H C H H H H H C H C H H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="40">-0.381198 0.149760 0.141427 0.161318 -0.060781 -0.239391 -0.138410 -0.289191 0.168884 0.093906 -0.146527 -0.280728 0.161721 0.180383 -0.326187 0.065003 -0.259498 0.191105 0.163897 -0.448635 0.159484 0.141263 0.186181 0.168117 -0.381983 0.154510 0.110134 0.169746 0.118202 0.160780 -0.043214 0.243373 -0.462428 0.203781 0.195182 0.212629 0.219394 0.206402 0.156158 0.175434</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="15">1 5 6 7 8 10 11 12 15 16 17 20 25 31 33</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="15">C C C C C C C C C C C C C C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="15">0.071307 -0.060781 0.084884 0.037024 0.040473 0.093906 -0.028325 0.061375 0.099609 0.065003 0.095503 0.038292 0.052407 0.200158 0.149164</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">173.363 11.427 162.853 3.039 -3.105 120.401</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">218.164 23.934 234.591 0.528 -9.151 191.022</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">-349.7325 0.0003 0.0003 0.0004 2.9984 4.8736 7.1562 38.1035 73.4430</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
<array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
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<array dataType="xsd:double" dictRef="cc:redmass" size="114">1.9596 2.5122 2.9513 2.4041 1.3758 2.4328 1.4980 2.1194 1.0305 1.3735 2.8137 1.2674 2.2850 2.5128 1.9063 3.7071 2.2646 2.0743 2.0649 2.3677 2.1508 3.1252 2.3735 2.9363 2.6187 2.5348 3.0458 2.3366 2.6591 2.4859 1.8975 2.5394 2.3500 1.6410 1.4573 1.7681 1.6682 1.9741 1.4145 1.4788 1.9267 1.5481 1.7822 1.7543 1.9435 1.5258 1.6026 2.2500 1.7246 1.8075 2.1225 1.9870 1.6274 2.1372 1.3143 1.5384 1.3864 1.9529 1.5460 1.3710 1.9894 1.5695 1.7297 1.6348 1.3823 1.3621 1.3141 1.7405 1.6052 1.2715 1.2192 1.5068 1.3093 1.2590 1.4710 1.4418 1.2169 1.0837 1.0473 1.0756 1.0670 1.0488 1.0961 1.1334 1.0976 1.0840 1.0628 1.0724 7.2026 1.0733 1.0675 1.0697 1.0421 1.0413 1.0417 1.0641 1.0673 1.0868 1.0709 1.0706 1.0409 1.0982 1.0976 1.0907 1.1038 1.1014 1.1028 1.0996 1.1027 1.1020 1.0990 1.0929 1.0992 1.1027</array>
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<array dataType="xsd:double" dictRef="cc:irintensity" size="114">276.7538 0.0958 0.5784 1.1812 0.9434 0.3617 0.6749 1.8770 0.1879 1.4452 1.0503 2.2357 0.2744 11.2308 0.7864 4.1974 2.5723 0.2508 0.0935 1.5123 1.0615 0.2230 4.9656 1.7041 7.8030 0.8541 7.8763 0.8091 14.1161 5.7259 7.9459 7.9804 3.2847 0.3880 31.0434 7.4855 5.3676 1.4173 1.0043 3.3773 7.1725 4.0286 1.2355 11.2587 1.7379 0.3839 2.3925 2.9217 4.5268 2.3016 2.4019 5.2186 2.7850 2.8208 4.4108 1.3405 1.1918 2.7028 0.5889 5.9867 4.2100 3.5140 2.0457 19.9962 4.7226 4.8356 4.9104 15.2433 3.2234 9.0038 11.2354 3.2351 17.2228 5.5774 19.4465 6.1447 9.4770 7.8598 2.0242 5.9365 0.7755 16.0569 10.2487 14.4065 9.2167 5.6586 8.5558 6.0064 4.7973 39.4211 16.4557 6.1320 24.7264 10.9671 8.2690 5.5882 2.7681 4.3294 27.8012 17.2029 1.1818 10.0253 33.3783 4.8112 4.2525 7.5744 19.1391 12.4845 2.7882 15.4995 0.3780 7.2327 11.1049 2.5149</array>
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</module>
</module>
<table id="l716.forcematrix"/>
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<property dictRef="cc:thermochemistry">
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</list>
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</list>
</property>
<property dictRef="cc:zeropoint">
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<scalar dataType="xsd:string" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-585.901569</scalar>
</list>
</property>
<property>
<module cmlx:templateRef="l716.thermoprops">
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</list>
<list cmlx:templateRef="trans">
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<list cmlx:templateRef="rot">
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<list cmlx:templateRef="vib">
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<list>
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<list cmlx:templateRef="rot">
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</module>
</property>
<property dictRef="cc:forces">
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</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
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