<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-EXP-3-19</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">TVU3</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">Title Card Required</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">27-Feb-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">46</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">46</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(5D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RwB97XD</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">def2SVP</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FTS</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt=(tight,ts,modredundant,noeigen,recalc=25,gdiis)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">wb97xd</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scrf=(solvent=methanol)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">nosymm</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">def2svp</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="3.10485" y3="1.3169" z3="-0.4042"/>
<atom elementType="C" id="a2" x3="2.36293" y3="-0.06799" z3="-0.0272"/>
<atom elementType="C" id="a3" x3="2.6467" y3="1.01486" z3="0.99717"/>
<atom elementType="H" id="a4" x3="1.78603" y3="1.59725" z3="1.33611"/>
<atom elementType="H" id="a5" x3="3.40623" y3="0.80409" z3="1.75447"/>
<atom elementType="C" id="a6" x3="1.8319" y3="0.88525" z3="-1.08152"/>
<atom elementType="H" id="a7" x3="1.88622" y3="0.56218" z3="-2.12435"/>
<atom elementType="H" id="a8" x3="0.94593" y3="1.46421" z3="-0.80847"/>
<atom elementType="C" id="a9" x3="4.13947" y3="0.45624" z3="-0.75666"/>
<atom elementType="H" id="a10" x3="4.93562" y3="0.22122" z3="-0.0455"/>
<atom elementType="H" id="a11" x3="4.25237" y3="0.11387" z3="-1.78858"/>
<atom elementType="S" id="a12" x3="3.10929" y3="3.88334" z3="-0.56287"/>
<atom elementType="F" id="a13" x3="4.6511" y3="4.24184" z3="-1.17487"/>
<atom elementType="F" id="a14" x3="3.69175" y3="4.10473" z3="1.03041"/>
<atom elementType="F" id="a15" x3="2.47337" y3="3.91278" z3="-2.15066"/>
<atom elementType="F" id="a16" x3="2.86198" y3="5.48427" z3="-0.56458"/>
<atom elementType="F" id="a17" x3="1.49025" y3="3.78624" z3="0.06349"/>
<atom elementType="C" id="a18" x3="2.36573" y3="-1.54817" z3="0.06483"/>
<atom elementType="C" id="a19" x3="2.26108" y3="-3.4012" z3="0.21935"/>
<atom elementType="C" id="a20" x3="3.28577" y3="-2.45796" z3="0.90875"/>
<atom elementType="H" id="a21" x3="3.2089" y3="-2.35975" z3="2.00085"/>
<atom elementType="H" id="a22" x3="4.33135" y3="-2.53774" z3="0.57437"/>
<atom elementType="C" id="a23" x3="1.16274" y3="-2.37339" z3="0.60315"/>
<atom elementType="H" id="a24" x3="0.25301" y3="-2.36521" z3="-0.01476"/>
<atom elementType="H" id="a25" x3="0.93893" y3="-2.26433" z3="1.67361"/>
<atom elementType="C" id="a26" x3="2.47865" y3="-2.58079" z3="-1.07966"/>
<atom elementType="H" id="a27" x3="3.46483" y3="-2.66873" z3="-1.55992"/>
<atom elementType="H" id="a28" x3="1.66095" y3="-2.5922" z3="-1.8150"/>
<atom elementType="C" id="a29" x3="2.19332" y3="-4.89157" z3="0.34026"/>
<atom elementType="H" id="a30" x3="1.38155" y3="-5.28819" z3="-0.30029"/>
<atom elementType="H" id="a31" x3="3.14383" y3="-5.32737" z3="-0.02237"/>
<atom elementType="O" id="a32" x3="1.96453" y3="-5.21971" z3="1.68758"/>
<atom elementType="C" id="a33" x3="2.07978" y3="-6.58767" z3="1.97415"/>
<atom elementType="H" id="a34" x3="1.65174" y3="-6.7242" z3="2.97975"/>
<atom elementType="H" id="a35" x3="1.46983" y3="-7.19237" z3="1.27662"/>
<atom elementType="C" id="a36" x3="3.51266" y3="-7.08415" z3="1.96153"/>
<atom elementType="C" id="a37" x3="4.55318" y3="-6.24141" z3="2.36847"/>
<atom elementType="C" id="a38" x3="3.81786" y3="-8.39119" z3="1.57199"/>
<atom elementType="C" id="a39" x3="5.87162" y3="-6.68997" z3="2.39242"/>
<atom elementType="H" id="a40" x3="4.32452" y3="-5.21395" z3="2.66003"/>
<atom elementType="C" id="a41" x3="5.13064" y3="-8.8612" z3="1.59843"/>
<atom elementType="H" id="a42" x3="3.01965" y3="-9.05933" z3="1.23812"/>
<atom elementType="C" id="a43" x3="6.13886" y3="-7.99907" z3="2.00923"/>
<atom elementType="H" id="a44" x3="6.69076" y3="-6.03967" z3="2.70393"/>
<atom elementType="H" id="a45" x3="5.37865" y3="-9.87993" z3="1.29612"/>
<atom elementType="F" id="a46" x3="7.40323" y3="-8.4382" z3="2.03068"/>
</atomArray>
<bondArray/>
<formula concise="C18H20F6OS"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">378.24741919999974</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/18C.6F.O.S.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;6;9;18;19;20;23;26;29;33;36;37;38;39;41;43;13;14;15;16;17;46;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45/rA:46nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1048,1.3169,-.4042;2.3629,-.068,-.0272;2.6467,1.0149,.9972;1.786,1.5973,1.3361;3.4062,.8041,1.7545;1.8319,.8852,-1.0815;1.8862,.5622,-2.1244;.9459,1.4642,-.8085;4.1395,.4562,-.7567;4.9356,.2212,-.0455;4.2524,.1139,-1.7886;3.1093,3.8833,-.5629;4.6511,4.2418,-1.1749;3.6917,4.1047,1.0304;2.4734,3.9128,-2.1507;2.862,5.4843,-.5646;1.4903,3.7862,.0635;2.3657,-1.5482,.0648;2.2611,-3.4012,.2193;3.2858,-2.458,.9087;3.2089,-2.3598,2.0008;4.3313,-2.5377,.5744;1.1627,-2.3734,.6031;.253,-2.3652,-.0148;.9389,-2.2643,1.6736;2.4787,-2.5808,-1.0797;3.4648,-2.6687,-1.5599;1.6609,-2.5922,-1.815;2.1933,-4.8916,.3403;1.3816,-5.2882,-.3003;3.1438,-5.3274,-.0224;1.9645,-5.2197,1.6876;2.0798,-6.5877,1.9742;1.6517,-6.7242,2.9798;1.4698,-7.1924,1.2766;3.5127,-7.0842,1.9615;4.5532,-6.2414,2.3685;3.8179,-8.3912,1.572;5.8716,-6.69,2.3924;4.3245,-5.2139,2.66;5.1306,-8.8612,1.5984;3.0196,-9.0593,1.2381;6.1389,-7.9991,2.0092;6.6908,-6.0397,2.7039;5.3787,-9.8799,1.2961;7.4032,-8.4382,2.0307;</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=DualBCP_TS_Methanol.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=60GB</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=(tight,ts,modredundant,noeigen,recalc=25,gdiis) freq wb97xd scrf</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,7=10,10=4,11=1,18=120,19=11,26=3,38=1,71=25/1,3</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=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=3,74=-58,140=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=5,53=3/2</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=1,7=10,10=4,11=1,18=20,19=11,26=3,71=25/3(3)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/9=1,25=1,30=1,44=-1/16</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=43,7=101,11=2,25=1,30=1,70=2205,71=2,72=3,74=-58,140=1/1,2,3</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=5,53=3/2</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">7/10=1,25=1,30=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,7=10,11=1,18=20,19=11,26=3,71=25/3(-8)</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">7/9=1,25=1,30=1,44=-1/16</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">Title Card Required</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101"/>
<scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms S12        and C1         Dist= 4.86D+00.</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms F17        and H4         Dist= 4.82D+00.</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Add virtual bond connecting atoms F17        and H8         Dist= 4.80D+00.</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">The following ModRedundant input section has been read:</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">B       1       9 B</scalar>
<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="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 18 18 18 19 19 19 19 20 20 23 23 26 26 29 29 29 32 33 33 33 36 36 37 37 38 38 39 39 41 41 43</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="52">2 3 6 9 12 3 6 18 4 5 17 7 8 17 10 11 13 14 15 16 17 20 23 26 20 23 26 29 21 22 24 25 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 43 45 46</array>
<array dataType="xsd:double" dictRef="cc:distance" size="52">1.6157 1.505 1.5052 1.3912 2.5713 1.5174 1.5173 1.483 1.0931 1.0931 2.5493 1.0931 1.093 2.5394 1.0931 1.0931 1.6971 1.7108 1.7107 1.6199 1.7387 1.5448 1.555 1.5456 1.554 1.5524 1.5517 1.4968 1.0992 1.1006 1.0998 1.099 1.1004 1.0998 1.1075 1.1068 1.4055 1.4024 1.1014 1.1065 1.5165 1.3995 1.3976 1.3929 1.0922 1.3946 1.0932 1.39 1.0913 1.3887 1.0912 1.3386</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="103">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="103">2 2 3 3 3 6 6 9 1 3 3 6 1 1 2 2 4 3 1 1 2 2 7 6 1 1 10 1 1 1 1 13 13 13 14 14 15 15 16 4 4 8 2 2 2 20 20 23 20 20 20 23 23 26 18 18 18 19 19 21 18 18 18 19 19 24 18 18 18 19 19 27 19 19 19 30 30 31 29 32 32 32 34 34 35 33 33 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 6 6 6 6 6 8 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 33 33 33 33 33 33 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="103">9 12 6 9 12 9 12 12 18 6 18 18 4 5 4 5 5 17 7 8 7 8 8 17 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 8 12 12 20 23 26 23 26 26 23 26 29 26 29 29 19 21 22 21 22 22 19 24 25 24 25 25 19 27 28 27 28 28 30 31 32 31 32 32 33 34 35 36 35 36 36 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46</array>
<array dataType="xsd:double" dictRef="cc:angle" size="103">82.5504 150.5399 95.9697 109.7642 104.9689 109.7273 105.0654 126.9097 150.3543 94.9455 132.0677 132.13 114.9291 118.1824 116.2512 117.3911 115.7872 113.2082 118.1673 114.9109 117.3764 116.2872 115.7958 113.3523 120.6543 120.648 118.1395 103.5711 94.1448 94.2327 85.4356 89.9543 89.964 85.9606 85.7029 89.3559 85.7139 89.38 85.0327 53.9213 96.8779 97.2944 128.523 123.3461 128.3887 87.6553 88.1402 87.6106 87.4194 87.5935 126.7545 87.4847 127.3887 126.8992 73.8835 116.648 116.2638 116.6718 116.5912 112.0086 73.6458 116.1996 116.2363 116.8251 116.7808 112.2127 73.9249 116.234 116.5976 116.6639 116.7442 111.9428 110.0626 109.0699 108.4982 107.3969 110.5802 111.221 114.221 105.9948 111.0371 113.2841 107.0735 109.5253 109.6753 120.195 120.9864 118.8065 120.988 119.2384 119.77 121.0283 119.8194 119.1522 118.722 121.5681 119.7098 118.6712 121.5552 119.7709 121.7799 119.0874 119.1318</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="103">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="lll">
<array dataType="xsd:string" dictRef="g:symbol" size="6">A104 A105 A106 A107 A108 A109</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="6">1 13 14 1 13 14</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="6">12 12 12 12 12 12</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="6">16 17 15 16 17 15</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="6">13 1 1 13 1 1</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="6">-1 -1 -1 -2 -2 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">189.5317</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="6">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="lll">
<scalar dataType="xsd:double" dictRef="g:lll">189.0067</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">188.3775</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">180.0515</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">179.9758</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">178.0583</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="172">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="172">9 12 6 6 9 9 12 12 3 3 9 9 12 12 2 2 3 3 6 6 12 12 2 2 2 2 3 3 3 3 6 6 6 6 9 9 9 9 6 6 18 18 3 3 18 18 1 1 1 3 3 3 6 6 6 1 2 5 3 3 1 2 7 6 6 1 1 14 14 15 15 16 16 2 2 2 23 23 23 26 26 26 2 2 2 20 20 20 26 26 26 2 2 2 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 20 20 20 26 26 26 29 29 29 20 20 20 23 23 23 29 29 29 20 20 20 23 23 23 26 26 26 19 30 31 29 29 29 32 32 34 34 35 35 33 33 38 38 33 33 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 45</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="172">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 6 6 6 8 8 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="172">2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 6 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 17 17 8 8 8 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 33 33 33 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="172">18 18 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 7 8 7 8 20 23 26 20 23 26 20 23 26 17 17 17 8 12 17 17 17 4 12 4 8 4 8 4 8 4 8 19 21 22 19 21 22 19 21 22 19 24 25 19 24 25 19 24 25 19 27 28 19 27 28 19 27 28 18 21 22 18 21 22 18 21 22 18 24 25 18 24 25 18 24 25 18 27 28 18 27 28 18 27 28 30 31 32 30 31 32 30 31 32 33 33 33 34 35 36 37 38 37 38 37 38 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 46</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="172">0.0922 -179.8088 -62.4311 155.075 -175.8969 41.6092 44.935 -97.5589 -155.0649 62.4745 -41.5687 175.9708 97.652 -44.8086 -94.3345 94.3923 -42.2118 146.515 -146.4674 42.2593 85.6046 -85.6686 179.4387 88.4836 -89.5748 -0.537 129.2473 38.2922 -139.7662 -50.7284 -130.1816 138.8632 -39.1951 49.8426 -0.4385 -91.3937 90.548 179.5857 61.016 -155.6775 -109.0833 34.2232 155.6581 -60.9865 -34.2525 109.103 61.8596 179.3276 -63.4359 -34.7501 82.7179 -160.0457 158.6047 -83.9273 33.3092 -22.8662 -95.5532 120.5484 74.9537 -19.0802 23.2597 95.9488 -120.1135 -75.1042 18.1125 27.4649 -26.904 -66.7449 -121.1138 121.761 67.3921 -152.4875 153.1436 176.1544 63.9586 -71.6981 44.0407 -68.1552 156.1881 -43.6429 -155.8388 68.5046 179.8424 67.5239 -67.8928 -44.1644 -156.4829 68.1004 44.0706 -68.2479 156.3353 -175.9963 71.7543 -63.6962 43.7123 -68.537 156.0125 -44.0174 -156.2667 68.2827 -44.1413 68.0253 -155.8848 43.4473 155.6139 -68.2963 179.3908 -68.4426 67.6472 43.8446 155.3881 -67.7454 -43.8576 67.6859 -155.4476 179.8536 -68.6028 68.2636 -43.4072 68.3124 -155.527 44.1134 155.833 -68.0065 -179.2456 -67.526 68.6346 -177.6856 -60.1023 61.1967 62.3108 179.8941 -58.8069 -58.0023 59.5809 -179.1201 -170.861 68.3407 -50.8947 -167.063 -51.1199 72.8134 33.0203 -148.2645 -85.0718 93.6434 157.6943 -23.5905 178.5246 -2.1682 -0.2184 179.0888 -178.0522 2.1005 0.6805 -179.1668 -0.3083 179.7328 -179.6119 0.4292 -0.5994 -179.9946 179.2488 -0.1463 0.3948 -179.9379 -179.6456 0.0218 0.0528 -179.6144 179.4591 -0.2081</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="172">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">46</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 276</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="132">-0.01745 -0.01383 -0.00412 -0.00013 0.00201 0.00309 0.00386 0.00560 0.00603 0.00678 0.01029 0.01109 0.01466 0.01476 0.01502 0.01532 0.01639 0.01706 0.01845 0.01855 0.01973 0.02053 0.02121 0.02198 0.02245 0.02364 0.02476 0.02524 0.02557 0.02583 0.02600 0.02624 0.02826 0.03143 0.03302 0.03336 0.03387 0.03457 0.03561 0.03604 0.03698 0.04364 0.04432 0.04477 0.04523 0.04736 0.04761 0.04771 0.04898 0.05244 0.05377 0.05981 0.06125 0.06685 0.06985 0.07672 0.07872 0.08809 0.09051 0.09324 0.10266 0.10327 0.10443 0.10526 0.10818 0.10932 0.11052 0.11611 0.11851 0.11924 0.12050 0.12230 0.12334 0.13287 0.13324 0.14270 0.14511 0.14820 0.15067 0.15566 0.17283 0.17608 0.18227 0.18902 0.19301 0.19835 0.20591 0.20844 0.21209 0.22346 0.22985 0.23710 0.23738 0.24432 0.24603 0.25820 0.27808 0.30255 0.30641 0.31104 0.31779 0.32207 0.32590 0.32699 0.32927 0.33288 0.33429 0.33934 0.34188 0.34385 0.34489 0.34603 0.34681 0.34876 0.35144 0.36240 0.36343 0.36406 0.36591 0.36716 0.36809 0.36861 0.36911 0.39135 0.40386 0.43095 0.44166 0.46530 0.49589 0.49788 0.53705 0.54503</array>
<module cmlx:templateRef="negativeeigenvaluelist">
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R5        R11       R14       D25       D23</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                    0.31331  -0.23898  -0.20241   0.19625   0.19592</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D26       D24       D65       D2       D147</scalar>
</module>
<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">0.00000888 0.00000000</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
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<array dataType="xsd:string" dictRef="cc:variable" size="333">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172</array>
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</module>
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<module cmlx:templateRef="preddelta">
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</module>
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<list cmlx:templateRef="lll">
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<list cmlx:templateRef="lll">
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<list cmlx:templateRef="lll">
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<list cmlx:templateRef="lll">
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</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">0.4955189 0.0508208 0.0483177</array>
</module>
</module>
<module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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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="46">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="46">C C C H H C H H C H H S F F F F F C C C H H C H H C H H C H H O C H H C C C C H C H C H H F</array>
<array dataType="xsd:double" dictRef="x:charge" size="46">-0.116044 -0.259333 0.095432 0.094296 0.097106 0.095691 0.097044 0.094134 0.082633 0.138167 0.138383 1.378013 -0.443951 -0.453360 -0.453446 -0.352808 -0.455478 -0.153202 -0.300223 0.060994 0.053067 0.049486 0.085198 0.050340 0.051401 0.068281 0.052136 0.051840 0.321349 0.020856 0.025869 -0.422852 0.304300 0.061242 0.027225 -0.162540 -0.025194 -0.032557 -0.093225 0.034527 -0.096387 0.035771 0.285682 0.045545 0.046208 -0.221616</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</module>
<list cmlx:templateRef="multipole" dictRef="cc:multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.6287 -17.8270 0.1114</array>
<scalar dataType="xsd:double" dictRef="x:dipole">17.9016</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-170.3871 -211.6174 -158.3722</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-38.5265 -1.2672 15.6348</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.7385 -31.4918 21.7533 -38.5265 -1.2672 15.6348</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-1659.8179 411.3040 -228.7529 -837.9229 260.3113 -96.4617 -525.3967 284.3550 -77.8869 74.6362</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13318.4250 -22751.8713 -1901.8489 4751.7909 -1316.8284 3903.5010 2963.4565 -1153.6024 2607.4932 -8021.6913 -2427.3323 -4499.5293 1278.4253 -676.4068 1430.2570</array>
</list>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
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<module cmlx:templateRef="l202.rotconst">
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</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4942107 0.0509167 0.0483924</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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</atom>
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</atom>
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</atom>
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</atom>
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</property>
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</property>
</atom>
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<bondArray/>
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;6;9;18;19;20;23;26;29;33;36;37;38;39;41;43;13;14;15;16;17;46;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45/rA:46nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1044,1.3146,-.4031;2.3556,-.0682,-.0247;2.6443,1.0137,.9982;1.7863,1.6005,1.3365;3.4026,.8003,1.7561;1.8302,.8854,-1.0804;1.8839,.561,-2.1229;.9465,1.4686,-.8091;4.1403,.4566,-.7566;4.9363,.221,-.0454;4.2532,.1148,-1.7887;3.1146,3.8759,-.5625;4.6585,4.2228,-1.1753;3.6987,4.096,1.0301;2.4789,3.9054,-2.1502;2.877,5.4778,-.5673;1.4953,3.7885,.0642;2.3602,-1.5479,.066;2.2575,-3.4014,.2193;3.2809,-2.4573,.9096;3.2036,-2.3602,2.0017;4.3267,-2.5356,.5754;1.1579,-2.3752,.6036;.2483,-2.3676,-.0145;.9337,-2.2672,1.6741;2.4743,-2.5798,-1.0791;3.4607,-2.6662,-1.5593;1.6568,-2.5918,-1.8147;2.1916,-4.8918,.3397;1.3805,-5.2893,-.3012;3.1428,-5.3264,-.0227;1.9628,-5.2204,1.6868;2.0802,-6.5881,1.9735;1.6524,-6.7251,2.9792;1.4711,-7.1939,1.2761;3.5139,-7.0823,1.9608;4.5526,-6.2385,2.3702;3.8217,-8.3879,1.5688;5.8718,-6.6848,2.394;4.3219,-5.2121,2.6638;5.1353,-8.8556,1.5951;3.0248,-9.0568,1.233;6.1417,-7.9926,2.0083;6.6896,-6.0337,2.7075;5.3853,-9.8733,1.2909;7.4067,-8.4295,2.0297;</scalar>
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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>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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</property>
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</property>
</atom>
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<bondArray/>
<formula concise="C18H20F6OS"/>
<property dictRef="cml:molmass">
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<formula convention="iupac:inchi" inline="InChI=1/18C.6F.O.S.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;6;9;18;19;20;23;26;29;33;36;37;38;39;41;43;13;14;15;16;17;46;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45/rA:46nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1044,1.3146,-.4031;2.3556,-.0682,-.0247;2.6443,1.0137,.9982;1.7863,1.6005,1.3365;3.4026,.8003,1.7561;1.8302,.8854,-1.0804;1.8839,.561,-2.1229;.9465,1.4686,-.8091;4.1403,.4566,-.7566;4.9363,.221,-.0454;4.2531,.1148,-1.7887;3.1146,3.8759,-.5625;4.6585,4.2228,-1.1753;3.6987,4.096,1.0301;2.4788,3.9054,-2.1502;2.8769,5.4778,-.5673;1.4953,3.7885,.0642;2.3602,-1.5479,.066;2.2576,-3.4014,.2193;3.2809,-2.4573,.9096;3.2037,-2.3602,2.0017;4.3267,-2.5356,.5754;1.1579,-2.3752,.6036;.2483,-2.3676,-.0145;.9337,-2.2672,1.6741;2.4743,-2.5798,-1.0791;3.4607,-2.6662,-1.5593;1.6568,-2.5918,-1.8147;2.1916,-4.8918,.3397;1.3805,-5.2893,-.3012;3.1428,-5.3264,-.0227;1.9628,-5.2204,1.6868;2.0802,-6.5881,1.9735;1.6524,-6.7251,2.9792;1.4711,-7.1939,1.2761;3.5139,-7.0823,1.9608;4.5526,-6.2385,2.3702;3.8216,-8.3879,1.5688;5.8718,-6.6848,2.3941;4.3219,-5.2121,2.6638;5.1352,-8.8556,1.5951;3.0248,-9.0568,1.233;6.1417,-7.9926,2.0083;6.6896,-6.0338,2.7076;5.3853,-9.8733,1.2909;7.4067,-8.4295,2.0297;</scalar>
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</module>
<module cmlx:templateRef="l202.distmat">
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5.534220 3.426730 2.173145 3.881248 1.091296 2.506662 3.408323 4.974289 2.150865 0.000000 11.543015 10.346481 11.230516 12.025050 10.866197 11.576291 11.523357 12.359309 10.604224 10.192299 10.513250 14.058146 14.328637 14.073194 14.496242 15.665291 14.257686 8.942262 7.267534 7.718192 7.855656 7.448154 8.635111 9.188462 8.821339 8.202785 7.985580 8.750234 5.993278 6.291750 5.237257 5.789661 4.709782 5.166798 4.743430 3.426518 3.882001 2.174534 3.408871 4.974197 1.091192 2.498353 2.150320 4.295382 0.000000 10.925922 9.982253 10.626263 11.518212 10.064674 11.293221 11.339059 12.155927 9.868938 9.232589 9.875775 13.287754 13.338103 13.101035 13.924987 14.855179 13.714492 8.756729 7.421164 7.344653 7.382589 6.807359 8.816821 9.600422 8.944270 8.259063 7.852843 9.050947 6.524478 7.183970 5.658891 6.328723 5.636120 6.076080 6.109498 4.119983 3.614170 3.614834 2.352175 4.502224 2.351634 4.497692 1.338540 2.590971 2.591670 0.000000</array>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4942086 0.0509168 0.0483925</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
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<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">0.4942074 0.0509169 0.0483925</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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</atom>
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</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a41" x3="5.135248" y3="-8.855642" z3="1.595093">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="3.024842" y3="-9.056789" z3="1.233042">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a43" x3="6.141679" y3="-7.992605" z3="2.008332">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="6.689633" y3="-6.033764" z3="2.707549">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="5.385292" y3="-9.873302" z3="1.290882">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="F" id="a46" x3="7.406739" y3="-8.429472" z3="2.029707">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C18H20F6OS"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">378.24741919999974</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/18C.6F.O.S.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;6;9;18;19;20;23;26;29;33;36;37;38;39;41;43;13;14;15;16;17;46;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45/rA:46nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1044,1.3146,-.4031;2.3556,-.0682,-.0247;2.6443,1.0137,.9982;1.7863,1.6005,1.3365;3.4026,.8003,1.7561;1.8302,.8854,-1.0804;1.8839,.561,-2.1229;.9465,1.4686,-.8091;4.1403,.4566,-.7566;4.9363,.221,-.0454;4.2531,.1148,-1.7887;3.1146,3.8759,-.5625;4.6585,4.2228,-1.1753;3.6987,4.096,1.0301;2.4788,3.9054,-2.1502;2.877,5.4778,-.5673;1.4953,3.7885,.0642;2.3602,-1.5479,.066;2.2576,-3.4014,.2193;3.2809,-2.4573,.9096;3.2037,-2.3602,2.0017;4.3267,-2.5356,.5754;1.1579,-2.3752,.6036;.2483,-2.3676,-.0145;.9337,-2.2672,1.6741;2.4743,-2.5798,-1.0791;3.4607,-2.6662,-1.5593;1.6568,-2.5917,-1.8147;2.1916,-4.8918,.3397;1.3805,-5.2893,-.3012;3.1428,-5.3264,-.0227;1.9628,-5.2204,1.6868;2.0802,-6.5881,1.9735;1.6524,-6.7251,2.9792;1.4711,-7.1939,1.2761;3.5139,-7.0823,1.9608;4.5526,-6.2385,2.3702;3.8217,-8.3879,1.5688;5.8718,-6.6848,2.3941;4.3219,-5.2121,2.6638;5.1352,-8.8556,1.5951;3.0248,-9.0568,1.233;6.1417,-7.9926,2.0083;6.6896,-6.0338,2.7075;5.3853,-9.8733,1.2909;7.4067,-8.4295,2.0297;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.distmat">
<array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 1.617412 0.000000 1.505327 1.516611 0.000000 2.201246 2.227434 1.093138 0.000000 2.239569 2.240931 1.093105 1.851633 0.000000 1.505505 1.516529 2.236044 2.520885 3.244290 0.000000 2.239466 2.240710 3.244139 3.613529 4.172571 1.093102 0.000000 2.201201 2.227746 2.521122 2.307902 3.613778 1.093081 1.851667 0.000000 1.390737 1.999064 2.372269 3.351241 2.641227 2.371765 2.639911 3.350765 0.000000 2.163240 2.596911 2.640183 3.706062 2.435848 3.340701 3.707913 4.249521 1.093092 0.000000 2.163075 2.597269 3.341140 4.249643 3.709346 2.639310 2.433924 3.704929 1.093097 1.875406 0.000000 2.566260 4.052289 3.293834 3.247795 3.862369 3.295609 3.864974 3.249063 3.575067 4.116297 4.116488 0.000000 3.386542 5.003918 4.367983 4.629788 4.677969 4.375625 4.690915 4.636610 3.824585 4.167442 4.173203 1.696877 0.000000 3.184909 4.500800 3.257869 3.158942 3.387667 4.272450 5.072618 4.226181 4.078297 4.207599 4.909498 1.710574 2.408549 0.000000 3.186819 4.508026 4.278084 4.236689 5.074833 3.268893 3.397021 3.175603 4.073896 4.903438 4.200852 1.710513 2.408718 3.411573 0.000000 4.172649 5.596816 4.736402 4.455080 5.249106 4.738088 5.251794 4.456310 5.181139 5.669823 5.669872 1.619462 2.262450 2.266326 2.266429 0.000000 2.987967 3.952505 3.145212 2.547738 3.928015 3.138578 3.918108 2.538856 4.332593 4.957755 4.953294 1.738544 3.425000 2.425366 2.425855 2.271885 0.000000 2.994656 1.482491 2.740685 3.443206 3.075284 2.741515 3.076600 3.444384 2.804262 3.127003 3.128598 5.511961 6.334320 5.880062 5.887618 7.073102 5.406044 0.000000 4.831661 3.343523 4.499849 5.146684 4.618128 4.499774 4.617979 5.147175 4.402435 4.513052 4.514230 7.369133 8.113974 7.677569 7.684543 8.935439 7.231829 1.862616 0.000000 3.997734 2.727079 3.529995 4.345304 3.368070 4.151886 4.500852 4.880220 3.464975 3.290319 3.852563 6.504186 7.132195 6.567775 7.105621 8.081512 6.550841 1.544806 1.553972 0.000000 4.392905 3.174751 3.564127 4.258911 3.176329 4.681869 5.223777 5.258884 4.052225 3.722352 4.647049 6.743322 7.452907 6.547691 7.551289 8.254777 6.669282 2.262404 2.270711 1.099196 0.000000 4.156339 3.214499 3.950451 4.913184 3.657364 4.547164 4.778744 5.419975 3.280571 2.890663 3.552328 6.623492 6.989273 6.676758 7.233893 8.223232 6.947796 2.258793 2.271049 1.100682 1.823856 0.000000 4.291481 2.674214 3.721458 4.091167 4.055942 3.730819 4.072078 4.100639 4.331752 4.630095 4.637218 6.653125 7.677954 6.965185 6.983814 8.123747 6.196426 1.555236 1.552399 2.146472 2.477919 3.172943 0.000000 4.676261 3.119040 4.266100 4.465026 4.808387 3.771045 3.962004 3.979427 4.865722 5.355343 5.034826 6.891848 8.014388 7.401035 6.991958 8.292551 6.281670 2.266804 2.271646 3.171513 3.577620 4.124239 1.099767 0.000000 4.675052 3.121437 3.761253 3.974884 3.938508 4.281322 4.828929 4.485854 4.858998 5.016842 5.355719 6.891743 8.007020 6.967817 7.423846 8.293677 6.291162 2.266721 2.270494 2.475828 2.295337 3.576486 1.099021 1.825137 0.000000 4.002525 2.726515 4.154140 4.876776 4.508350 3.524513 3.361931 4.335547 3.478422 3.869681 3.305864 6.507883 7.145230 7.107336 6.573040 8.083871 6.543773 1.545652 1.551718 2.149481 3.173584 2.484021 2.146221 2.476629 3.170348 0.000000 4.160570 3.213357 4.555047 5.421574 4.797070 3.937186 3.635757 4.897042 3.295181 3.578436 2.900811 6.626628 7.002834 7.244935 6.670763 8.224945 6.939879 2.259047 2.269676 2.484170 3.583357 2.307292 3.172632 3.577045 4.123032 1.100454 0.000000 4.398586 3.171838 4.678279 5.246070 5.225348 3.558026 3.175898 4.242933 4.071852 4.668727 3.750620 6.747100 7.473698 7.549058 6.557529 8.256062 6.653131 2.262990 2.270098 3.174429 4.124456 3.583779 2.478657 2.296700 3.577629 1.099781 1.823411 0.000000 6.317054 4.840181 5.959329 6.580872 5.989467 5.960169 5.991036 6.582236 5.797057 5.815802 5.817837 8.862234 9.563311 9.139471 9.147331 10.431790 8.712600 3.359363 1.496799 2.727298 3.193082 3.188456 2.733458 3.205230 3.201790 2.727377 3.189103 3.196512 0.000000 6.825968 5.318579 6.558433 7.093353 6.738334 6.239869 6.147986 6.790879 6.390604 6.563007 6.298365 9.331455 10.098927 9.758627 9.442851 10.873862 9.085896 3.884923 2.145807 3.619040 4.148136 4.126911 3.059484 3.146475 3.637925 3.023739 3.576401 3.105410 1.107523 0.000000 6.651981 5.316773 6.441023 7.188080 6.385009 6.436409 6.376252 7.184314 5.914137 5.830197 5.827400 9.218130 9.737139 9.497324 9.496982 10.821173 9.262991 3.859695 2.132579 3.019869 3.591683 3.089980 3.611312 4.139117 4.137328 3.017701 3.088474 3.591279 1.106768 1.784523 0.000000 6.955389 5.443234 6.308884 6.832111 6.190882 6.704887 6.924197 7.211487 6.552921 6.438309 6.766830 9.440786 10.228962 9.499486 9.913072 10.971242 9.165784 4.033877 2.355709 3.158478 3.133609 3.745889 3.149041 3.737925 3.127352 3.858081 4.393735 4.389043 1.405356 2.072717 2.079948 0.000000 8.315712 6.824853 7.684852 8.218599 7.509044 8.077287 8.241926 8.598844 7.831144 7.654977 7.987888 10.816540 11.551556 10.847171 11.281777 12.356289 10.567052 5.396401 3.642026 4.431393 4.374736 4.839935 4.525100 5.012064 4.480464 5.053790 5.456026 5.522746 2.357795 2.711288 2.589616 1.402411 0.000000 8.842280 7.337086 8.049673 8.487163 7.822534 8.627387 8.897882 9.054687 8.468991 8.257226 8.733961 11.272242 12.089368 11.184094 11.832235 12.766713 10.911395 5.982585 4.362399 5.014913 4.734379 5.521104 4.980980 5.470038 4.700314 5.859093 6.351567 6.329737 3.258584 3.591169 3.631661 2.007671 1.101389 0.000000 8.825055 7.297241 8.295613 8.800189 8.238228 8.423555 8.477104 8.925380 8.353845 8.290643 8.399396 11.341122 12.104045 11.510185 11.659702 12.882001 11.049076 5.842232 4.014769 5.083724 5.185787 5.508621 4.875483 5.143304 4.971851 5.276650 5.700656 5.546767 2.587495 2.474574 2.822891 2.074869 1.106473 1.775677 0.000000 8.732883 7.381120 8.199183 8.874892 7.886042 8.692924 8.817750 9.347823 8.038148 7.706272 8.148858 11.252006 11.787660 11.218486 11.777111 12.827795 11.218081 5.962427 4.261480 4.748611 4.732393 4.822092 5.435927 6.065765 5.470288 5.531179 5.647605 6.153653 3.028916 3.589258 2.674923 2.438762 1.516487 2.151651 2.157317 0.000000 8.175453 6.973881 7.623506 8.376769 7.158566 8.370647 8.575714 9.083623 7.400790 6.907110 7.599422 10.628717 11.046260 10.455982 11.297486 12.194617 10.733394 5.667272 4.235917 4.248289 4.122691 4.121185 5.437857 6.260796 5.417767 5.440859 5.421635 6.260771 3.392758 4.254375 2.923276 2.865470 2.528342 3.003169 3.406650 1.399466 0.000000 9.926818 8.596869 9.492165 10.196276 9.199710 9.847735 9.872496 10.539098 9.150686 8.829624 9.151822 12.467686 12.932880 12.496157 12.913537 14.061065 12.487632 7.154028 5.397521 5.991554 6.074736 5.957507 6.646823 7.177708 6.768623 6.523869 6.530927 7.051924 4.048487 4.365498 3.516636 3.674597 2.536867 3.075651 2.652602 1.397554 2.407582 0.000000 8.914752 7.873570 8.463509 9.298101 7.907655 9.258162 9.423766 10.049743 7.995278 7.383537 8.145588 11.308015 11.540667 11.081896 12.013090 12.871180 11.587566 6.643728 5.345396 5.175702 5.096543 4.786548 6.633201 7.487511 6.664681 6.360548 6.131158 7.227187 4.580292 5.420679 3.890203 4.233827 3.816098 4.259985 4.568908 2.430148 1.392832 2.790140 0.000000 7.313413 6.128120 6.659455 7.389284 6.149662 7.576709 7.885718 8.251453 6.623185 6.102163 6.943050 9.718950 10.191591 9.470921 10.473775 11.260626 9.785607 4.901348 3.676368 3.427777 3.133991 3.394900 4.722627 5.644305 4.596891 4.934736 5.005735 5.833108 3.168922 4.177193 2.936091 2.553413 2.719398 3.084624 3.738963 2.155126 1.092241 3.396332 2.154963 0.000000 10.561775 9.357847 10.196279 10.982359 9.811526 10.628685 10.633325 11.398104 9.656029 9.225895 9.627975 13.070204 13.377111 13.043334 13.562001 14.670505 13.246413 7.965074 6.318479 6.696788 6.788736 6.452676 7.668044 8.280548 7.814509 7.322440 7.145857 7.934870 5.094398 5.514795 4.363826 4.825788 3.823375 4.311028 4.035953 2.430547 2.790983 1.394633 2.427659 3.883190 0.000000 10.499967 9.100808 10.080375 10.729477 9.878227 10.277445 10.250158 10.921295 9.783065 9.558579 9.734404 13.057043 13.594684 13.171632 13.407564 14.646427 12.988748 7.628059 5.796581 6.612337 6.742919 6.682344 6.966048 7.349185 7.117992 6.899322 6.987610 7.277134 4.340409 4.387693 3.937868 4.006495 2.744984 3.220113 2.426170 2.160460 3.401454 1.093176 3.883251 4.302446 2.150664 0.000000 10.082869 9.014639 9.714147 10.556862 9.213150 10.341544 10.409594 11.155413 9.112627 8.551895 9.149586 12.515337 12.710260 12.371744 13.125253 14.097674 12.812615 7.720548 6.274285 6.326980 6.352622 5.926798 7.639823 8.394297 7.746916 7.230508 6.948807 7.993647 5.291723 5.942284 4.497485 5.025133 4.297612 4.764733 4.794588 2.781444 2.394345 2.394157 1.389976 3.387121 1.388705 3.383524 0.000000 8.748062 7.863639 8.303767 9.176246 7.642963 9.264826 9.482562 10.081505 7.786180 7.055187 7.997398 11.030658 11.153411 10.694488 11.837039 12.560948 11.421264 6.770907 5.724009 5.257679 5.113231 4.729394 6.957866 7.895625 6.955966 6.636066 6.322348 7.591242 5.209909 6.147668 4.531551 4.903751 4.700332 5.091717 5.534219 3.426730 2.173145 3.881248 1.091296 2.506662 3.408323 4.974289 2.150865 0.000000 11.543021 10.346487 11.230517 12.025052 10.866196 11.576298 11.523368 12.359316 10.604234 10.192309 10.513264 14.058145 14.328621 14.073191 14.496243 15.665290 14.257699 8.942268 7.267541 7.718195 7.855653 7.448157 8.635117 9.188470 8.821340 8.202796 7.985594 8.750249 5.993287 6.291762 5.237268 5.789664 4.709782 5.166793 4.743431 3.426518 3.882001 2.174534 3.408871 4.974197 1.091192 2.498353 2.150320 4.295382 0.000000 10.925916 9.982248 10.626256 11.518206 10.064666 11.293216 11.339055 12.155922 9.868934 9.232586 9.875772 13.287739 13.338071 13.101022 13.924971 14.855163 13.714493 8.756725 7.421163 7.344648 7.382583 6.807353 8.816819 9.600422 8.944267 8.259062 7.852841 9.050947 6.524480 7.183974 5.658893 6.328724 5.636120 6.076079 6.109498 4.119983 3.614170 3.614834 2.352175 4.502224 2.351634 4.497692 1.338540 2.590971 2.591670 0.000000</array>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4942074 0.0509169 0.0483925</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=1111111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  32.6130, EpsInf=   1.7657)</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  0 Test12= 3.76D-14 1.00D-09 XBig12= 9.76D-02 1.08D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   135 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  1 Test12= 3.76D-14 1.00D-09 XBig12= 1.50D-02 2.58D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  2 Test12= 3.76D-14 1.00D-09 XBig12= 7.24D-04 6.80D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  3 Test12= 3.76D-14 1.00D-09 XBig12= 1.97D-05 5.88D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  4 Test12= 3.76D-14 1.00D-09 XBig12= 2.24D-07 5.14D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">135 vectors produced by pass  5 Test12= 3.76D-14 1.00D-09 XBig12= 1.32D-09 5.52D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">134 vectors produced by pass  6 Test12= 3.76D-14 1.00D-09 XBig12= 7.17D-12 4.40D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">58 vectors produced by pass  7 Test12= 3.76D-14 1.00D-09 XBig12= 3.59D-14 2.23D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 3.76D-14 1.00D-09 XBig12= 3.84D-16 2.05D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 3.33D-16</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1005 with   141 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="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">257.138 -1.530 256.075 1.015 9.720 202.398</array>
</module>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="46">6 6 6 1 1 6 1 1 6 1 1 16 9 9 9 9 9 6 6 6 1 1 6 1 1 6 1 1 6 1 1 8 6 1 1 6 6 6 6 1 6 1 6 1 1 9</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000028221 0.000360678 -0.000011147</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000049318 -0.000137989 -0.000010569</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005594 -0.000015634 -0.000042134</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000034168 -0.000100698 -0.000117493</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">0.000008964 -0.000001104 -0.000006314</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001154 -0.000023649 0.000064067</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007708 0.000003284 -0.000006660</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000005024 -0.000003727 -0.000003725</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000006977 0.000018262 -0.000049848</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000016004 0.000012668 0.000015835</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003353 0.000010034 -0.000002027</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009310 -0.000003263 -0.000004670</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000071 -0.000001778 -0.000006250</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000009249 -0.000008248 -0.000005323</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000016195 0.000014109 0.000005668</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023976 0.000001526 -0.000007007</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011317 -0.000001032 0.000005455</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000018718 0.000007916 -0.000000298</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004624 -0.000003216 0.000001885</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000067819 -0.000028724 0.000004111</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000002371 -0.000010000 0.000001628</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000003074 0.000003933 0.000004962</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000058757 0.000019706 -0.000002242</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.000360678</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000052714</scalar>
</list>
</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="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="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="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="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="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">3</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1768.57368038</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>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT18835.800S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-02-27T19:33:15.000</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="26">1 2 3 6 9 12 13 14 15 16 17 18 19 20 23 26 29 32 33 36 37 38 39 41 43 46</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="26">C C C C C S F F F F F C C C C C C O C C C C C C C F</array>
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</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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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="46">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="46">C C C H H C H H C H H S F F F F F C C C H H C H H C H H C H H O C H H C C C C H C H C H H F</array>
<array dataType="xsd:double" dictRef="x:charge" size="46">-0.120149 -0.258722 0.096655 0.093944 0.096988 0.096949 0.096917 0.093776 0.082554 0.138086 0.138293 1.378730 -0.443885 -0.453214 -0.453331 -0.352425 -0.455367 -0.153036 -0.300208 0.061059 0.053089 0.049458 0.085247 0.050417 0.051475 0.068428 0.052109 0.051855 0.321414 0.020830 0.025871 -0.422844 0.304369 0.061202 0.027181 -0.162622 -0.025096 -0.032509 -0.093265 0.034530 -0.096419 0.035771 0.285677 0.045546 0.046199 -0.221526</array>
</list>
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</module>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
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<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
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</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">257.432 -1.595 256.070 0.895 9.826 202.477</array>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.6673 -17.7882 0.1182</array>
<scalar dataType="xsd:double" dictRef="x:dipole">17.8666</scalar>
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<array dataType="xsd:double" dictRef="cc:octapole" size="10">-1661.7378 413.5825 -228.6390 -836.4889 260.0594 -96.2820 -525.5334 284.4914 -78.2270 74.5088</array>
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</list>
</property>
</propertyList>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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<scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1768.5736804</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.321E-9</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.965E-7</scalar>
<scalar dataType="xsd:string" dictRef="x:Quadrupole">7.0015189,-23.1324424,16.1309235,-28.6508753,-0.9096932,11.5970829</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H20F6O1S1)]</scalar>
<array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">-0.6559477 -6.9984264 0.0464911</array>
<array dataType="xsd:double" delimiter="|" dictRef="cc:polarizability" size="6" units="nonsi:unknown">0.|0.|0.|0.|0.|0.</array>
</module>
</module>
<molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="3.10443834" y3="1.31460705" z3="-0.40314379">
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.0" size="3">0.000001002 -0.000000167 -0.000000774</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.1" size="3">0.000000694 0.000000145 -0.000000271</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.2" size="3">0.000001328 0.000000248 -0.000000666</array>
</property>
<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.4" size="3">0.000001404 0.000000174 -0.000000776</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.5" size="3">0.000000769 0.000000101 -0.000000386</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.6" size="3">0.000000414 -0.000000131 -0.000000361</array>
</property>
<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
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<atom elementType="C" id="a39" x3="5.87181" y3="-6.684775" z3="2.394058">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="4.321872" y3="-5.21209" z3="2.663791">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a41" x3="5.135248" y3="-8.855642" z3="1.595093">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="3.024842" y3="-9.056789" z3="1.233042">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a43" x3="6.141679" y3="-7.992605" z3="2.008332">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="6.689633" y3="-6.033764" z3="2.707549">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="5.385292" y3="-9.873302" z3="1.290882">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="F" id="a46" x3="7.406739" y3="-8.429472" z3="2.029707">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C18H20F6OS"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">378.24741919999974</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/18C.6F.O.S.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;6;9;18;19;20;23;26;29;33;36;37;38;39;41;43;13;14;15;16;17;46;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45/rA:46nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1044,1.3146,-.4031;2.3556,-.0682,-.0247;2.6443,1.0137,.9982;1.7863,1.6005,1.3365;3.4026,.8003,1.7561;1.8302,.8854,-1.0804;1.8839,.561,-2.1229;.9465,1.4686,-.8091;4.1403,.4566,-.7566;4.9363,.221,-.0454;4.2531,.1148,-1.7887;3.1146,3.8759,-.5625;4.6585,4.2228,-1.1753;3.6987,4.096,1.0301;2.4788,3.9054,-2.1502;2.877,5.4778,-.5673;1.4953,3.7885,.0642;2.3602,-1.5479,.066;2.2576,-3.4014,.2193;3.2809,-2.4573,.9096;3.2037,-2.3602,2.0017;4.3267,-2.5356,.5754;1.1579,-2.3752,.6036;.2483,-2.3676,-.0145;.9337,-2.2672,1.6741;2.4743,-2.5798,-1.0791;3.4607,-2.6662,-1.5593;1.6568,-2.5917,-1.8147;2.1916,-4.8918,.3397;1.3805,-5.2893,-.3012;3.1428,-5.3264,-.0227;1.9628,-5.2204,1.6868;2.0802,-6.5881,1.9735;1.6524,-6.7251,2.9792;1.4711,-7.1939,1.2761;3.5139,-7.0823,1.9608;4.5526,-6.2385,2.3702;3.8217,-8.3879,1.5688;5.8718,-6.6848,2.3941;4.3219,-5.2121,2.6638;5.1352,-8.8556,1.5951;3.0248,-9.0568,1.233;6.1417,-7.9926,2.0083;6.6896,-6.0338,2.7075;5.3853,-9.8733,1.2909;7.4067,-8.4295,2.0297;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
</module>
<module cmlx:templateRef="l101.redundantcoords">
<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 18 18 18 19 19 19 19 20 20 23 23 26 26 29 29 29 32 33 33 33 36 36 37 37 38 38 39 39 41 41 43</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="52">2 3 6 9 12 3 6 18 4 5 17 7 8 17 10 11 13 14 15 16 17 20 23 26 20 23 26 29 21 22 24 25 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 43 45 46</array>
<array dataType="xsd:double" dictRef="cc:distance" size="52">1.6174 1.5053 1.5055 1.3907 2.5663 1.5166 1.5165 1.4825 1.0931 1.0931 2.5477 1.0931 1.0931 2.5389 1.0931 1.0931 1.6969 1.7106 1.7105 1.6195 1.7385 1.5448 1.5552 1.5457 1.554 1.5524 1.5517 1.4968 1.0992 1.1007 1.0998 1.099 1.1005 1.0998 1.1075 1.1068 1.4054 1.4024 1.1014 1.1065 1.5165 1.3995 1.3976 1.3928 1.0922 1.3946 1.0932 1.39 1.0913 1.3887 1.0912 1.3385</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="103">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="103">2 2 3 3 3 6 6 9 1 3 3 6 1 1 2 2 4 3 1 1 2 2 7 6 1 1 10 1 1 1 1 13 13 13 14 14 15 15 16 4 4 8 2 2 2 20 20 23 20 20 20 23 23 26 18 18 18 19 19 21 18 18 18 19 19 24 18 18 18 19 19 27 19 19 19 30 30 31 29 32 32 32 34 34 35 33 33 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 6 6 6 6 6 8 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 33 33 33 33 33 33 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="103">9 12 6 9 12 9 12 12 18 6 18 18 4 5 4 5 5 17 7 8 7 8 8 17 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 8 12 12 20 23 26 23 26 26 23 26 29 26 29 29 19 21 22 21 22 22 19 24 25 24 25 25 19 27 28 27 28 28 30 31 32 31 32 32 33 34 35 36 35 36 36 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46</array>
<array dataType="xsd:double" dictRef="cc:angle" size="103">82.9275 150.4183 95.9181 109.9338 104.9844 109.8888 105.0683 126.6542 150.0251 94.9876 132.0784 132.1637 114.8783 118.1928 116.248 117.4181 115.7624 113.3361 118.1697 114.8649 117.4055 116.2849 115.7707 113.4647 120.6638 120.6477 118.1504 103.3002 94.1273 94.2085 85.6277 89.9571 89.9672 86.0002 85.7303 89.3623 85.7372 89.3871 85.072 53.9652 96.7073 97.0801 128.523 123.3476 128.4072 87.6402 88.1377 87.5975 87.417 87.5948 126.7427 87.4838 127.3815 126.9195 73.894 116.6601 116.2526 116.6641 116.5927 112.0069 73.6492 116.1973 116.24 116.8263 116.7784 112.2109 73.9336 116.2249 116.6055 116.6643 116.7456 111.9379 110.0646 109.0709 108.4858 107.3968 110.5856 111.2253 114.2254 105.989 111.0368 113.2799 107.0759 109.5316 109.6772 120.1872 120.9951 118.8056 120.9877 119.235 119.7738 121.0293 119.8188 119.1517 118.7244 121.5721 119.7035 118.6723 121.5577 119.7674 121.7767 119.0879 119.1345</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="103">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="lll">
<array dataType="xsd:string" dictRef="g:symbol" size="6">A104 A105 A106 A107 A108 A109</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="6">1 13 14 1 13 14</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="6">12 12 12 12 12 12</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="6">16 17 15 16 17 15</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="6">13 1 1 13 1 1</array>
<array dataType="xsd:integer" dictRef="g:atom5" size="6">-1 -1 -1 -2 -2 -2</array>
<scalar dataType="xsd:double" dictRef="g:lll">189.3004</scalar>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="6">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="lll">
<scalar dataType="xsd:double" dictRef="g:lll">188.9278</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">188.3358</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">180.046</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">179.9758</scalar>
</list>
<list cmlx:templateRef="lll">
<scalar dataType="xsd:double" dictRef="g:lll">178.1039</scalar>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="172">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="172">9 12 6 6 9 9 12 12 3 3 9 9 12 12 2 2 3 3 6 6 12 12 2 2 2 2 3 3 3 3 6 6 6 6 9 9 9 9 6 6 18 18 3 3 18 18 1 1 1 3 3 3 6 6 6 1 2 5 3 3 1 2 7 6 6 1 1 14 14 15 15 16 16 2 2 2 23 23 23 26 26 26 2 2 2 20 20 20 26 26 26 2 2 2 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 20 20 20 26 26 26 29 29 29 20 20 20 23 23 23 29 29 29 20 20 20 23 23 23 26 26 26 19 30 31 29 29 29 32 32 34 34 35 35 33 33 38 38 33 33 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 45</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="172">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 6 6 6 8 8 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="172">2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 6 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 17 17 8 8 8 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 33 33 33 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="172">18 18 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 7 8 7 8 20 23 26 20 23 26 20 23 26 17 17 17 8 12 17 17 17 4 12 4 8 4 8 4 8 4 8 19 21 22 19 21 22 19 21 22 19 24 25 19 24 25 19 24 25 19 27 28 19 27 28 19 27 28 18 21 22 18 21 22 18 21 22 18 24 25 18 24 25 18 24 25 18 27 28 18 27 28 18 27 28 30 31 32 30 31 32 30 31 32 33 33 33 34 35 36 37 38 37 38 37 38 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 46</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="172">0.1201 -179.8043 -62.5905 155.0217 -176.2567 41.3555 44.7656 -97.6222 -155.0176 62.6326 -41.3141 176.336 97.6986 -44.6513 -94.261 94.3074 -42.0923 146.4761 -146.4418 42.1266 85.6925 -85.7392 179.4999 88.5667 -89.5372 -0.4759 129.3184 38.3852 -139.7187 -50.6574 -130.1604 138.9064 -39.1976 49.8637 -0.4065 -91.3397 90.5563 179.6176 61.0517 -155.6526 -109.5601 33.7356 155.6229 -61.0282 -33.778 109.5708 61.856 179.2999 -63.463 -34.3873 83.0566 -159.7063 158.2768 -84.2792 32.9579 -22.7284 -95.4966 120.5967 74.8333 -19.0612 23.0794 95.8523 -120.1967 -74.9651 18.1985 27.445 -26.9443 -66.7436 -121.1328 121.713 67.3237 -152.5129 153.0978 176.1389 63.9485 -71.7065 44.0385 -68.1519 156.1932 -43.6325 -155.8229 68.5222 179.8557 67.5341 -67.8814 -44.1638 -156.4854 68.0991 44.0697 -68.2518 156.3326 -175.9939 71.7518 -63.6893 43.701 -68.5533 156.0056 -44.0141 -156.2684 68.2905 -44.1492 68.0363 -155.8844 43.4385 155.624 -68.2967 179.4042 -68.4103 67.669 43.8457 155.388 -67.7502 -43.858 67.6842 -155.4539 179.8299 -68.6279 68.234 -43.398 68.315 -155.5303 44.1201 155.8331 -68.0122 -179.2354 -67.5224 68.6323 -177.691 -60.1061 61.1912 62.3346 179.9194 -58.7833 -57.9943 59.5906 -179.1121 -170.8309 68.373 -50.8687 -167.0927 -51.1501 72.7823 33.1484 -148.1315 -84.938 93.7821 157.8203 -23.4596 178.5279 -2.158 -0.22 179.0941 -178.0563 2.0942 0.6811 -179.1685 -0.3066 179.7411 -179.617 0.4307 -0.5992 -179.9967 179.2513 -0.1462 0.3939 -179.9386 -179.6529 0.0146 0.0528 -179.6146 179.4613 -0.206</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="172">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
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<module cmlx:templateRef="negativeeigenvaluelist">
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R5        A1        D11       D6        D12</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                   -0.53936  -0.26747  -0.18756   0.18737  -0.18032</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D5        D41       D46       D42       D45</scalar>
</module>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 64.77 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">0.00004601 0.00000000</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="333">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172</array>
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4.681869 5.223777 5.258884 4.052225 3.722352 4.647049 6.743322 7.452907 6.547691 7.551289 8.254777 6.669282 2.262404 2.270711 1.099196 0.000000 4.156339 3.214499 3.950451 4.913184 3.657364 4.547164 4.778744 5.419975 3.280571 2.890663 3.552328 6.623492 6.989273 6.676758 7.233893 8.223232 6.947796 2.258793 2.271049 1.100682 1.823856 0.000000 4.291481 2.674214 3.721458 4.091167 4.055942 3.730819 4.072078 4.100639 4.331752 4.630095 4.637218 6.653125 7.677954 6.965185 6.983814 8.123747 6.196426 1.555236 1.552399 2.146472 2.477919 3.172943 0.000000 4.676261 3.119040 4.266100 4.465026 4.808387 3.771045 3.962004 3.979427 4.865722 5.355343 5.034826 6.891848 8.014388 7.401035 6.991958 8.292551 6.281670 2.266804 2.271646 3.171513 3.577620 4.124239 1.099767 0.000000 4.675052 3.121437 3.761253 3.974884 3.938508 4.281322 4.828929 4.485854 4.858998 5.016842 5.355719 6.891743 8.007020 6.967817 7.423846 8.293677 6.291162 2.266721 2.270494 2.475828 2.295337 3.576486 1.099021 1.825137 0.000000 4.002525 2.726515 4.154140 4.876776 4.508350 3.524513 3.361931 4.335547 3.478422 3.869681 3.305864 6.507883 7.145230 7.107336 6.573040 8.083871 6.543773 1.545652 1.551718 2.149481 3.173584 2.484021 2.146221 2.476629 3.170348 0.000000 4.160570 3.213357 4.555047 5.421574 4.797070 3.937186 3.635757 4.897042 3.295181 3.578436 2.900811 6.626628 7.002834 7.244935 6.670763 8.224945 6.939879 2.259047 2.269676 2.484170 3.583357 2.307292 3.172632 3.577045 4.123032 1.100454 0.000000 4.398586 3.171838 4.678279 5.246070 5.225348 3.558026 3.175898 4.242933 4.071852 4.668727 3.750620 6.747100 7.473698 7.549058 6.557529 8.256062 6.653131 2.262990 2.270098 3.174429 4.124456 3.583779 2.478657 2.296700 3.577629 1.099781 1.823411 0.000000 6.317054 4.840181 5.959329 6.580872 5.989467 5.960169 5.991036 6.582236 5.797057 5.815802 5.817837 8.862234 9.563311 9.139471 9.147331 10.431790 8.712600 3.359363 1.496799 2.727298 3.193082 3.188456 2.733458 3.205230 3.201790 2.727377 3.189103 3.196512 0.000000 6.825968 5.318579 6.558433 7.093353 6.738334 6.239869 6.147986 6.790879 6.390604 6.563007 6.298365 9.331455 10.098927 9.758627 9.442851 10.873862 9.085896 3.884923 2.145807 3.619040 4.148136 4.126911 3.059484 3.146475 3.637925 3.023739 3.576401 3.105410 1.107523 0.000000 6.651981 5.316773 6.441023 7.188080 6.385009 6.436409 6.376252 7.184314 5.914137 5.830197 5.827400 9.218130 9.737139 9.497324 9.496982 10.821173 9.262991 3.859695 2.132579 3.019869 3.591683 3.089980 3.611312 4.139117 4.137328 3.017701 3.088474 3.591279 1.106768 1.784523 0.000000 6.955389 5.443234 6.308884 6.832111 6.190882 6.704887 6.924197 7.211487 6.552921 6.438309 6.766830 9.440786 10.228962 9.499486 9.913072 10.971242 9.165784 4.033877 2.355709 3.158478 3.133609 3.745889 3.149041 3.737925 3.127352 3.858081 4.393735 4.389043 1.405356 2.072717 2.079948 0.000000 8.315712 6.824853 7.684852 8.218599 7.509044 8.077287 8.241926 8.598844 7.831144 7.654977 7.987888 10.816540 11.551556 10.847171 11.281777 12.356289 10.567052 5.396401 3.642026 4.431393 4.374736 4.839935 4.525100 5.012064 4.480464 5.053790 5.456026 5.522746 2.357795 2.711288 2.589616 1.402411 0.000000 8.842280 7.337086 8.049673 8.487163 7.822534 8.627387 8.897882 9.054687 8.468991 8.257226 8.733961 11.272242 12.089368 11.184094 11.832235 12.766713 10.911395 5.982585 4.362399 5.014913 4.734379 5.521104 4.980980 5.470038 4.700314 5.859093 6.351567 6.329737 3.258584 3.591169 3.631661 2.007671 1.101389 0.000000 8.825055 7.297241 8.295613 8.800189 8.238228 8.423555 8.477104 8.925380 8.353845 8.290643 8.399396 11.341122 12.104045 11.510185 11.659702 12.882001 11.049076 5.842232 4.014769 5.083724 5.185787 5.508621 4.875483 5.143304 4.971851 5.276650 5.700656 5.546767 2.587495 2.474574 2.822891 2.074869 1.106473 1.775677 0.000000 8.732883 7.381120 8.199183 8.874892 7.886042 8.692924 8.817750 9.347823 8.038148 7.706272 8.148858 11.252006 11.787660 11.218486 11.777111 12.827795 11.218081 5.962427 4.261480 4.748611 4.732393 4.822092 5.435927 6.065765 5.470288 5.531179 5.647605 6.153653 3.028916 3.589258 2.674923 2.438762 1.516487 2.151651 2.157317 0.000000 8.175453 6.973881 7.623506 8.376769 7.158566 8.370647 8.575714 9.083623 7.400790 6.907110 7.599422 10.628717 11.046260 10.455982 11.297486 12.194617 10.733394 5.667272 4.235917 4.248289 4.122691 4.121185 5.437857 6.260796 5.417767 5.440859 5.421635 6.260771 3.392758 4.254375 2.923276 2.865470 2.528342 3.003169 3.406650 1.399466 0.000000 9.926818 8.596869 9.492165 10.196276 9.199710 9.847735 9.872496 10.539098 9.150686 8.829624 9.151822 12.467686 12.932880 12.496157 12.913537 14.061065 12.487632 7.154028 5.397521 5.991554 6.074736 5.957507 6.646823 7.177708 6.768623 6.523869 6.530927 7.051924 4.048487 4.365498 3.516636 3.674597 2.536867 3.075651 2.652602 1.397554 2.407582 0.000000 8.914752 7.873570 8.463509 9.298101 7.907655 9.258162 9.423766 10.049743 7.995278 7.383537 8.145588 11.308015 11.540667 11.081896 12.013090 12.871180 11.587566 6.643728 5.345396 5.175702 5.096543 4.786548 6.633201 7.487511 6.664681 6.360548 6.131158 7.227187 4.580292 5.420679 3.890203 4.233827 3.816098 4.259985 4.568908 2.430148 1.392832 2.790140 0.000000 7.313413 6.128120 6.659455 7.389284 6.149662 7.576709 7.885718 8.251453 6.623185 6.102163 6.943050 9.718950 10.191591 9.470921 10.473775 11.260626 9.785607 4.901348 3.676368 3.427777 3.133991 3.394900 4.722627 5.644305 4.596891 4.934736 5.005735 5.833108 3.168922 4.177193 2.936091 2.553413 2.719398 3.084624 3.738963 2.155126 1.092241 3.396332 2.154963 0.000000 10.561775 9.357847 10.196279 10.982359 9.811526 10.628685 10.633325 11.398104 9.656029 9.225895 9.627975 13.070204 13.377111 13.043334 13.562001 14.670505 13.246413 7.965074 6.318479 6.696788 6.788736 6.452676 7.668044 8.280548 7.814509 7.322440 7.145857 7.934870 5.094398 5.514795 4.363826 4.825788 3.823375 4.311028 4.035953 2.430547 2.790983 1.394633 2.427659 3.883190 0.000000 10.499967 9.100808 10.080375 10.729477 9.878227 10.277445 10.250158 10.921295 9.783065 9.558579 9.734404 13.057043 13.594684 13.171632 13.407564 14.646427 12.988748 7.628059 5.796581 6.612337 6.742919 6.682344 6.966048 7.349185 7.117992 6.899322 6.987610 7.277134 4.340409 4.387693 3.937868 4.006495 2.744984 3.220113 2.426170 2.160460 3.401454 1.093176 3.883251 4.302446 2.150664 0.000000 10.082869 9.014639 9.714147 10.556862 9.213150 10.341544 10.409594 11.155413 9.112627 8.551895 9.149586 12.515337 12.710260 12.371744 13.125253 14.097674 12.812615 7.720548 6.274285 6.326980 6.352622 5.926798 7.639823 8.394297 7.746916 7.230508 6.948807 7.993647 5.291723 5.942284 4.497485 5.025133 4.297612 4.764733 4.794588 2.781444 2.394345 2.394157 1.389976 3.387121 1.388705 3.383524 0.000000 8.748062 7.863639 8.303767 9.176246 7.642963 9.264826 9.482562 10.081505 7.786180 7.055187 7.997398 11.030658 11.153411 10.694488 11.837039 12.560948 11.421264 6.770907 5.724009 5.257679 5.113231 4.729394 6.957866 7.895625 6.955966 6.636066 6.322348 7.591242 5.209909 6.147668 4.531551 4.903751 4.700332 5.091717 5.534219 3.426730 2.173145 3.881248 1.091296 2.506662 3.408323 4.974289 2.150865 0.000000 11.543021 10.346487 11.230517 12.025052 10.866196 11.576298 11.523368 12.359316 10.604234 10.192309 10.513264 14.058145 14.328621 14.073191 14.496243 15.665290 14.257699 8.942268 7.267541 7.718195 7.855653 7.448157 8.635117 9.188470 8.821340 8.202796 7.985594 8.750249 5.993287 6.291762 5.237268 5.789664 4.709782 5.166793 4.743431 3.426518 3.882001 2.174534 3.408871 4.974197 1.091192 2.498353 2.150320 4.295382 0.000000 10.925916 9.982248 10.626256 11.518206 10.064666 11.293216 11.339055 12.155922 9.868934 9.232586 9.875772 13.287739 13.338071 13.101022 13.924971 14.855163 13.714493 8.756725 7.421163 7.344648 7.382583 6.807353 8.816819 9.600422 8.944267 8.259062 7.852841 9.050947 6.524480 7.183974 5.658893 6.328724 5.636120 6.076079 6.109498 4.119983 3.614170 3.614834 2.352175 4.502224 2.351634 4.497692 1.338540 2.590971 2.591670 0.000000</array>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.4942074 0.0509169 0.0483925</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">-1768.57368038</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=1111111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  32.6130, EpsInf=   1.7657)</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  0 Test12= 3.76D-14 1.00D-09 XBig12= 1.12D+02 3.84D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   138 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  1 Test12= 3.76D-14 1.00D-09 XBig12= 1.12D+01 4.32D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  2 Test12= 3.76D-14 1.00D-09 XBig12= 3.52D-01 6.76D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  3 Test12= 3.76D-14 1.00D-09 XBig12= 4.05D-03 1.16D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  4 Test12= 3.76D-14 1.00D-09 XBig12= 6.24D-05 1.06D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  5 Test12= 3.76D-14 1.00D-09 XBig12= 4.31D-07 8.40D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">137 vectors produced by pass  6 Test12= 3.76D-14 1.00D-09 XBig12= 2.74D-09 5.31D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">47 vectors produced by pass  7 Test12= 3.76D-14 1.00D-09 XBig12= 1.41D-11 4.22D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass  8 Test12= 3.76D-14 1.00D-09 XBig12= 7.41D-14 3.66D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 3.76D-14 1.00D-09 XBig12= 4.82D-16 2.59D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1019 with   141 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      277.94 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">PT12682.800S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-02-27T19:39:58.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="98">-24.76883 -24.76461 -19.27026 -10.41680 -10.41107 -10.38899 -10.38528 -10.35809 -10.35537 -10.35530 -10.35389 -10.34925 -10.33251 -10.31862 -10.31768 -10.31613 -10.31602 -10.31435 -10.31371 -10.31317 -10.31310 -8.27605 -6.22993 -6.22989 -6.22265 -1.34352 -1.31833 -1.23693 -1.22861 -1.22591 -1.19622 -1.14424 -1.10892 -1.04322 -0.96694 -0.87570 -0.85760 -0.85498 -0.83672 -0.83157 -0.83061 -0.79295 -0.77819 -0.77720 -0.74892 -0.72166 -0.68927 -0.68663 -0.65380 -0.64186 -0.63778 -0.63665 -0.63636 -0.62708 -0.61856 -0.60386 -0.59867 -0.59365 -0.57661 -0.56860 -0.56694 -0.55763 -0.55442 -0.54459 -0.53592 -0.53405 -0.53071 -0.52848 -0.52315 -0.51931 -0.51776 -0.50727 -0.49744 -0.49366 -0.49182 -0.47785 -0.47756 -0.47400 -0.46528 -0.46026 -0.46021 -0.45962 -0.45545 -0.44861 -0.44678 -0.44617 -0.43453 -0.43079 -0.42381 -0.41633 -0.41436 -0.41026 -0.40117 -0.39748 -0.35412 -0.34722 -0.32590 -0.32415</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="46">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="46">C C C H H C H H C H H S F F F F F C C C H H C H H C H H C H H O C H H C C C C H C H C H H F</array>
<array dataType="xsd:double" dictRef="x:charge" size="46">-0.120150 -0.258723 0.096655 0.093944 0.096988 0.096949 0.096917 0.093776 0.082554 0.138086 0.138293 1.378730 -0.443885 -0.453214 -0.453331 -0.352425 -0.455367 -0.153036 -0.300208 0.061059 0.053089 0.049458 0.085247 0.050417 0.051475 0.068428 0.052109 0.051855 0.321415 0.020830 0.025871 -0.422846 0.304369 0.061202 0.027181 -0.162621 -0.025096 -0.032510 -0.093265 0.034530 -0.096419 0.035771 0.285677 0.045546 0.046199 -0.221526</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</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="26">1 2 3 6 9 12 13 14 15 16 17 18 19 20 23 26 29 32 33 36 37 38 39 41 43 46</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="26">C C C C C S F F F F F C C C C C C O C C C C C C C F</array>
<array dataType="xsd:double" dictRef="x:charge" size="26">-0.120150 -0.258723 0.287588 0.287642 0.358933 1.378730 -0.443885 -0.453214 -0.453331 -0.352425 -0.455367 -0.153036 -0.300208 0.163606 0.187139 0.172392 0.368116 -0.422846 0.392753 -0.162621 0.009434 0.003261 -0.047720 -0.050220 0.285677 -0.221526</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">283.323 -2.840 331.368 5.607 3.826 219.138</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">257.432 -1.595 256.070 0.895 9.826 202.477</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">-315.8274 -0.0022 -0.0019 -0.0015 2.0636 4.1110 4.7863 8.7747 19.4500</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
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