<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-EXP-1-06</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">CLIN7</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">H2-I1</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">20-Apr-2026</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">3-Jul-2019</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:nactiveatoms">
<scalar dataType="xsd:integer">53</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">53</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">76</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">76</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">465</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(6D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31G(d,p)</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RmPW1PW91</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31G(d,p)</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FTS</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt=(calcfc,ts,noeigen,maxstep=5,notrust)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq=noraman</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">mpw1pw91/6-31g(d,p)</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="1" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="1.39118" y3="-2.22857" z3="-0.83881"/>
<atom elementType="C" id="a2" x3="0.44631" y3="-1.35433" z3="0.03492"/>
<atom elementType="C" id="a3" x3="1.03994" y3="0.0437" z3="-0.29111"/>
<atom elementType="C" id="a4" x3="-0.84552" y3="1.67689" z3="-0.43642"/>
<atom elementType="C" id="a5" x3="-2.11314" y3="0.84861" z3="-0.24017"/>
<atom elementType="C" id="a6" x3="-3.23415" y3="1.47018" z3="0.61583"/>
<atom elementType="H" id="a7" x3="-2.82654" y3="1.79016" z3="1.58424"/>
<atom elementType="H" id="a8" x3="-3.69227" y3="2.34884" z3="0.15345"/>
<atom elementType="C" id="a9" x3="-4.2468" y3="0.30565" z3="0.80072"/>
<atom elementType="C" id="a10" x3="-3.50589" y3="-1.01183" z3="0.40364"/>
<atom elementType="C" id="a11" x3="-1.03505" y3="-1.52512" z3="-0.36805"/>
<atom elementType="H" id="a12" x3="-1.13069" y3="-1.41924" z3="-1.45681"/>
<atom elementType="H" id="a13" x3="-1.30898" y3="-2.56258" z3="-0.13892"/>
<atom elementType="C" id="a14" x3="-2.01295" y3="-0.57711" z3="0.3367"/>
<atom elementType="C" id="a15" x3="-4.05159" y3="-1.61907" z3="-0.89676"/>
<atom elementType="H" id="a16" x3="-3.52939" y3="-2.54239" z3="-1.1701"/>
<atom elementType="H" id="a17" x3="-5.11098" y3="-1.86819" z3="-0.77472"/>
<atom elementType="H" id="a18" x3="-3.97968" y3="-0.92686" z3="-1.74518"/>
<atom elementType="H" id="a19" x3="-4.61204" y3="0.26831" z3="1.83084"/>
<atom elementType="C" id="a20" x3="2.79161" y3="-1.62754" z3="-0.64475"/>
<atom elementType="H" id="a21" x3="3.47946" y3="-1.91665" z3="-1.44317"/>
<atom elementType="H" id="a22" x3="3.23375" y3="-1.97126" z3="0.29477"/>
<atom elementType="C" id="a23" x3="2.55538" y3="-0.0964" z3="-0.63121"/>
<atom elementType="C" id="a24" x3="3.55945" y3="0.76422" z3="0.18215"/>
<atom elementType="C" id="a25" x3="3.62319" y3="0.45158" z3="1.68495"/>
<atom elementType="H" id="a26" x3="3.99634" y3="-0.56116" z3="1.87322"/>
<atom elementType="H" id="a27" x3="4.31418" y3="1.14294" z3="2.17823"/>
<atom elementType="H" id="a28" x3="2.6532" y3="0.54928" z3="2.18552"/>
<atom elementType="C" id="a29" x3="4.95953" y3="0.6598" z3="-0.44756"/>
<atom elementType="H" id="a30" x3="5.36015" y3="-0.35649" z3="-0.36083"/>
<atom elementType="H" id="a31" x3="4.94644" y3="0.92785" z3="-1.51021"/>
<atom elementType="H" id="a32" x3="5.6579" y3="1.33348" z3="0.05895"/>
<atom elementType="C" id="a33" x3="0.36777" y3="1.11967" z3="-0.97241"/>
<atom elementType="H" id="a34" x3="3.24078" y3="1.81371" z3="0.07279"/>
<atom elementType="C" id="a35" x3="-1.07539" y3="3.15107" z3="-0.71735"/>
<atom elementType="H" id="a36" x3="-1.74976" y3="3.26175" z3="-1.57372"/>
<atom elementType="H" id="a37" x3="-0.14496" y3="3.68079" z3="-0.94262"/>
<atom elementType="C" id="a38" x3="0.43468" y3="1.32859" z3="0.64159"/>
<atom elementType="H" id="a39" x3="1.32999" y3="-3.28399" z3="-0.55606"/>
<atom elementType="H" id="a40" x3="-1.55096" y3="3.63723" z3="0.13847"/>
<atom elementType="H" id="a41" x3="2.64797" y3="0.24795" z3="-1.67058"/>
<atom elementType="C" id="a42" x3="0.65663" y3="-1.74424" z3="1.51571"/>
<atom elementType="H" id="a43" x3="0.07813" y3="-1.1308" z3="2.21417"/>
<atom elementType="H" id="a44" x3="0.33403" y3="-2.78042" z3="1.65997"/>
<atom elementType="H" id="a45" x3="1.70263" y3="-1.67636" z3="1.81953"/>
<atom elementType="H" id="a46" x3="-2.48965" y3="0.75687" z3="-1.27187"/>
<atom elementType="H" id="a47" x3="1.09007" y3="-2.15404" z3="-1.89196"/>
<atom elementType="H" id="a48" x3="-3.6153" y3="-1.76406" z3="1.19316"/>
<atom elementType="H" id="a49" x3="1.08825" y3="2.13231" z3="0.95719"/>
<atom elementType="H" id="a50" x3="-0.09576" y3="0.79675" z3="1.42004"/>
<atom elementType="H" id="a51" x3="1.02669" y3="1.82311" z3="-1.48337"/>
<atom elementType="H" id="a52" x3="-5.12409" y3="0.45368" z3="0.16336"/>
<atom elementType="H" id="a53" x3="-1.70732" y3="-0.47607" z3="1.38901"/>
</atomArray>
<bondArray/>
<formula concise="C20H33"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">240.21399999999988</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/20C.33H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;9;10;11;14;15;20;23;24;25;29;33;35;38;42;7;8;12;13;16;17;18;19;21;22;26;27;28;30;31;32;34;36;37;39;40;41;43;44;45;46;47;48;49;50;51;52;53/rA:53nC0C0C0C0C0C0H0H0C0C0C0H0H0C0C0H0H0H0H0C0H0H0C0C0C0H0H0H0C0H0H0H0C0H0C0H0H0C0H0H0H0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3912,-2.2286,-.8388;.4463,-1.3543,.0349;1.0399,.0437,-.2911;-.8455,1.6769,-.4364;-2.1131,.8486,-.2402;-3.2342,1.4702,.6158;-2.8265,1.7902,1.5842;-3.6923,2.3488,.1535;-4.2468,.3056,.8007;-3.5059,-1.0118,.4036;-1.0351,-1.5251,-.368;-1.1307,-1.4192,-1.4568;-1.309,-2.5626,-.1389;-2.013,-.5771,.3367;-4.0516,-1.6191,-.8968;-3.5294,-2.5424,-1.1701;-5.111,-1.8682,-.7747;-3.9797,-.9269,-1.7452;-4.612,.2683,1.8308;2.7916,-1.6275,-.6448;3.4795,-1.9166,-1.4432;3.2338,-1.9713,.2948;2.5554,-.0964,-.6312;3.5595,.7642,.1822;3.6232,.4516,1.6849;3.9963,-.5612,1.8732;4.3142,1.1429,2.1782;2.6532,.5493,2.1855;4.9595,.6598,-.4476;5.3601,-.3565,-.3608;4.9464,.9278,-1.5102;5.6579,1.3335,.059;.3678,1.1197,-.9724;3.2408,1.8137,.0728;-1.0754,3.1511,-.7174;-1.7498,3.2618,-1.5737;-.145,3.6808,-.9426;.4347,1.3286,.6416;1.33,-3.284,-.5561;-1.551,3.6372,.1385;2.648,.248,-1.6706;.6566,-1.7442,1.5157;.0781,-1.1308,2.2142;.334,-2.7804,1.66;1.7026,-1.6764,1.8195;-2.4897,.7569,-1.2719;1.0901,-2.154,-1.892;-3.6153,-1.7641,1.1932;1.0882,2.1323,.9572;-.0958,.7967,1.42;1.0267,1.8231,-1.4834;-5.1241,.4537,.1634;-1.7073,-.4761,1.389;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
<array dataType="xsd:string" dictRef="g:command" size="1">Output=/home/clin7/P02/QM/di/H2-I1/CL_P02_di_H2-I1.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=di_H2-I1.chk</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=32GB</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt=(calcfc,ts,noeigen,maxstep=5,notrust) freq=noraman mpw1pw91/6-31</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=5,9=1,10=4,11=1,18=20,26=3,38=1/1,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,71=2,74=-7,140=1/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
<scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1/1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=5,9=1,10=4,11=1,18=20,26=3/3(2)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
</list>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-7/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=5,9=1,11=1,18=20,26=3/3(-5)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">H2-I1</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101"/>
<scalar dataType="xsd:string" dictRef="x:l101"/>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 11 11 11 14 15 15 15 20 20 20 23 23 24 24 24 25 25 25 29 29 29 33 33 35 35 35 38 38 42 42 42</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="57">2 20 39 47 3 11 42 23 33 38 5 33 35 38 6 14 46 7 8 9 10 19 52 14 15 48 12 13 14 53 16 17 18 21 22 23 24 41 25 29 34 26 27 28 30 31 32 38 51 36 37 40 49 50 43 44 45</array>
<array dataType="xsd:double" dictRef="cc:distance" size="57">1.5558 1.5363 1.0944 1.0979 1.5534 1.5447 1.5456 1.5594 1.44 1.6992 1.5269 1.4387 1.5182 1.7095 1.5413 1.5413 1.1021 1.0983 1.0935 1.5543 1.5628 1.0936 1.0944 1.5564 1.5354 1.096 1.0981 1.0972 1.5335 1.1004 1.0954 1.0951 1.0973 1.0928 1.0938 1.5493 1.5525 1.0988 1.5363 1.5387 1.1022 1.0956 1.0949 1.0959 1.0958 1.096 1.0946 1.6288 1.0909 1.0956 1.0941 1.0931 1.0829 1.0818 1.0949 1.0948 1.0913</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="118">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="118">2 2 2 20 20 39 1 1 1 3 3 11 2 2 2 23 23 5 5 5 33 35 4 4 4 6 6 14 5 5 5 7 7 8 6 6 6 10 10 19 9 9 9 14 14 15 2 2 2 12 12 13 5 5 5 10 10 11 10 10 10 16 16 17 1 1 1 21 21 22 3 3 3 20 20 24 23 23 23 25 25 29 24 24 24 26 26 27 24 24 24 30 30 31 3 3 4 38 4 4 4 36 36 37 3 3 3 4 4 33 33 49 2 2 2 43 43 44</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 35 35 35 35 35 35 38 38 38 38 38 38 38 38 42 42 42 42 42 42</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="118">20 39 47 39 47 47 3 11 42 11 42 42 23 33 38 33 38 33 35 38 35 38 6 14 46 14 46 46 7 8 9 8 9 9 10 19 52 19 52 52 14 15 48 15 48 48 12 13 14 13 14 14 10 11 53 11 53 53 16 17 18 17 18 18 21 22 23 22 23 23 20 24 41 24 41 41 25 29 34 29 34 34 26 27 28 27 28 28 30 31 32 31 32 32 4 51 51 51 36 37 40 37 40 40 4 49 50 49 50 49 50 50 43 44 45 44 45 45</array>
<array dataType="xsd:double" dictRef="cc:angle" size="118">105.2389 111.277 109.5119 113.3062 110.1591 107.3363 98.961 111.9499 108.2788 114.2823 112.0922 110.6426 109.6502 126.3956 115.4173 114.6799 122.2629 122.5412 115.1387 115.4765 115.7742 115.3351 117.1562 119.7312 102.032 102.2659 107.7577 107.1928 109.7086 113.1979 103.7549 107.1103 110.8047 112.2958 107.009 110.8077 110.5878 111.647 110.248 106.5867 103.3102 112.3396 110.3803 114.5164 108.5693 107.6491 109.362 106.8279 115.0436 106.0507 109.9084 109.2296 102.2465 116.1864 106.9198 117.3087 104.5325 108.6095 112.0404 109.8401 112.4605 107.2913 107.911 107.041 112.2094 110.7355 104.4036 106.8583 111.3347 111.3888 103.8195 117.6729 105.0712 116.9876 106.7734 105.5054 115.2451 109.6602 106.7889 110.4114 107.6265 106.6827 111.7365 109.7789 113.0754 106.9371 107.7808 107.2486 111.2962 111.6737 110.4504 107.9337 107.5125 107.8034 120.4492 114.9268 115.7298 110.8912 109.6282 112.3002 110.6612 108.2759 107.4115 108.4117 94.2828 120.4119 101.4141 118.9818 100.7632 114.1272 129.0395 116.8145 113.4484 108.9599 112.4229 106.8895 107.0955 107.7349</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="118">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="193">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="193">20 20 20 39 39 39 47 47 47 2 2 2 39 39 39 47 47 47 1 1 1 11 11 11 42 42 42 1 1 1 3 3 3 42 42 42 1 1 1 3 3 3 11 11 11 2 2 2 33 33 33 38 38 38 2 2 23 23 2 2 2 23 23 23 33 33 33 35 35 35 38 38 38 5 5 35 35 5 5 5 33 33 33 38 38 38 5 5 5 35 35 35 4 4 4 14 14 14 46 46 46 4 4 4 6 6 6 46 46 46 5 5 5 7 7 7 8 8 8 6 6 6 19 19 19 52 52 52 9 9 9 15 15 15 48 48 48 9 9 9 14 14 14 48 48 48 2 2 2 12 12 12 13 13 13 1 1 1 21 21 21 22 22 22 3 3 3 20 20 20 41 41 41 23 23 23 29 29 29 34 34 34 23 23 23 25 25 25 34 34 34 51 51</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="193">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 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 33 33</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="193">2 2 2 2 2 2 2 2 2 20 20 20 20 20 20 20 20 20 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 42 42 42 42 42 42 42 42 42 23 23 23 23 23 23 23 23 23 33 33 33 33 38 38 38 38 38 38 5 5 5 5 5 5 5 5 5 33 33 33 33 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 38 38</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="193">3 11 42 3 11 42 3 11 42 21 22 23 21 22 23 21 22 23 23 33 38 23 33 38 23 33 38 12 13 14 12 13 14 12 13 14 43 44 45 43 44 45 43 44 45 20 24 41 20 24 41 20 24 41 4 51 4 51 4 49 50 4 49 50 6 14 46 6 14 46 6 14 46 3 51 3 51 36 37 40 36 37 40 36 37 40 3 49 50 3 49 50 7 8 9 7 8 9 7 8 9 10 11 53 10 11 53 10 11 53 10 19 52 10 19 52 10 19 52 14 15 48 14 15 48 14 15 48 5 11 53 5 11 53 5 11 53 16 17 18 16 17 18 16 17 18 5 10 53 5 10 53 5 10 53 3 24 41 3 24 41 3 24 41 25 29 34 25 29 34 25 29 34 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 49 50</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="193">41.403 162.2267 -75.5374 164.506 -74.6702 47.5656 -76.9879 43.8359 166.0717 -160.4778 80.2139 -39.7753 77.7276 -41.5807 -161.5699 -42.5228 -161.8311 78.1797 -28.7577 115.7332 -171.625 -147.8541 -3.3632 69.2785 85.2388 -130.2703 -57.6285 -49.0349 65.3244 -173.269 62.4373 176.7966 -61.7968 -169.9106 -55.5513 65.8553 176.1517 -64.9108 54.4423 68.0257 -173.0369 -53.6838 -60.8166 58.1209 177.4739 5.9212 -125.1261 117.8846 -143.1124 85.8403 -31.149 145.7719 14.7247 -102.2646 59.4615 -154.5917 -157.5515 -11.6047 -89.8398 142.7608 12.0582 132.4055 5.0061 -125.6965 167.0237 42.418 -75.6013 -42.6109 -167.2166 74.7641 95.7362 -28.8695 -146.8889 -61.1008 153.2106 148.7065 3.0179 -54.2288 -174.6347 64.0666 98.1976 -22.2083 -143.507 167.3645 46.9585 -74.3402 85.1541 -146.3998 -17.3343 -136.5813 -8.1351 120.9303 -52.7752 66.7975 -171.207 80.2186 -160.2088 -38.2133 -166.9978 -47.4251 74.5704 178.2353 -52.7216 68.6981 46.7786 175.8218 -62.7586 -66.4241 62.619 -175.9613 15.4152 137.348 -104.6848 -102.2575 19.6753 137.6425 138.0091 -100.0581 17.9091 13.0052 -110.928 128.9169 -108.399 127.6677 7.5127 133.3226 9.3894 -110.7657 -36.5088 -164.8457 74.8323 85.9836 -42.3533 -162.6753 -153.702 77.9611 -42.361 -179.9637 -60.8219 58.2747 62.5856 -178.2727 -59.176 -58.2382 60.9035 -179.9999 80.8632 -157.8084 -39.6543 -43.0828 78.2456 -163.6003 -159.0442 -37.7158 80.4383 20.2174 151.6685 -90.5032 141.5015 -87.0474 30.7809 -99.3319 32.1192 149.9475 63.8679 -170.828 -55.6011 -60.8636 64.4405 179.6674 -179.377 -54.073 61.154 64.6244 -176.9085 -57.1917 -60.29 58.1771 177.894 -176.37 -57.9029 61.8139 -65.8916 54.8082 174.7645 62.1462 -177.1539 -57.1977 178.8137 -60.4864 59.4699 1.4612 179.8133</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="193">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">465</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">465</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">791</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">465</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">1754.7613888389</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 6 out of a maximum of 318</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="153">-0.00957 0.00061 0.00165 0.00231 0.00236 0.00289 0.00299 0.00371 0.00568 0.00605 0.00628 0.00871 0.01213 0.01390 0.01459 0.01630 0.01878 0.02096 0.02450 0.02528 0.02799 0.02905 0.03102 0.03473 0.03654 0.03680 0.03722 0.03744 0.03838 0.03871 0.03910 0.03949 0.04062 0.04086 0.04160 0.04214 0.04228 0.04287 0.04375 0.04378 0.04396 0.04446 0.04476 0.04548 0.04572 0.04588 0.04598 0.04625 0.04649 0.04730 0.04837 0.04867 0.04984 0.05072 0.05390 0.05564 0.05753 0.05839 0.05979 0.06246 0.06321 0.06475 0.06486 0.06625 0.07027 0.07384 0.07570 0.07788 0.08894 0.09170 0.09391 0.10524 0.10567 0.11427 0.11729 0.11952 0.12011 0.12224 0.12310 0.12400 0.12470 0.12690 0.13300 0.13572 0.13858 0.14429 0.14553 0.14757 0.14805 0.15009 0.15150 0.15436 0.15731 0.15886 0.16634 0.18260 0.18481 0.18614 0.19216 0.20670 0.21364 0.21994 0.22362 0.22476 0.23992 0.24531 0.25243 0.25634 0.26564 0.26658 0.27110 0.27787 0.28157 0.28428 0.29104 0.29561 0.29779 0.30186 0.31622 0.32515 0.32673 0.32737 0.33027 0.33303 0.33330 0.33361 0.33551 0.33714 0.33805 0.33929 0.33998 0.34059 0.34138 0.34194 0.34269 0.34281 0.34319 0.34386 0.34419 0.34543 0.34576 0.34618 0.34640 0.34678 0.34716 0.34741 0.34793 0.34944 0.35134 0.35341 0.35604 0.37360 0.37423</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda0">1.672406354e-10</scalar>
<scalar dataType="xsd:double" dictRef="g:lambda">0.00000000e+00</scalar>
</list>
<list cmlx:templateRef="nolinear">
<scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
</list>
<list cmlx:templateRef="iteration">
<array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00000737 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">
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</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
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<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">6.130060e-11</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
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<array dataType="xsd:string" dictRef="g:symbol" size="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
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</property>
<formula convention="iupac:inchi" inline="InChI=1/20C.33H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;9;10;11;14;15;20;23;24;25;29;33;35;38;42;7;8;12;13;16;17;18;19;21;22;26;27;28;30;31;32;34;36;37;39;40;41;43;44;45;46;47;48;49;50;51;52;53/rA:53nC0C0C0C0C0C0H0H0C0C0C0H0H0C0C0H0H0H0H0C0H0H0C0C0C0H0H0H0C0H0H0H0C0H0C0H0H0C0H0H0H0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3798,-2.2272,-.8492;.4349,-1.353,.0246;1.0286,.0451,-.3015;-.8569,1.6783,-.4468;-2.1245,.85,-.2505;-3.2455,1.4716,.6055;-2.8379,1.7915,1.5739;-3.7037,2.3502,.1431;-4.2582,.307,.7904;-3.5173,-1.0105,.3933;-1.0464,-1.5237,-.3784;-1.1421,-1.4179,-1.4672;-1.3204,-2.5612,-.1493;-2.0243,-.5757,.3263;-4.063,-1.6177,-.9071;-3.5408,-2.541,-1.1805;-5.1224,-1.8668,-.7851;-3.9911,-.9255,-1.7555;-4.6234,.2697,1.8205;2.7802,-1.6262,-.6551;3.4681,-1.9153,-1.4535;3.2224,-1.9699,.2844;2.544,-.095,-.6416;3.5481,.7656,.1718;3.6118,.453,1.6746;3.9849,-.5598,1.8629;4.3028,1.1443,2.1679;2.6418,.5507,2.1752;4.9481,.6612,-.4579;5.3488,-.3551,-.3712;4.9351,.9292,-1.5206;5.6465,1.3349,.0486;.3564,1.121,-.9828;3.2294,1.8151,.0624;-1.0868,3.1524,-.7277;-1.7611,3.2631,-1.5841;-.1563,3.6822,-.953;.4233,1.33,.6312;1.3186,-3.2826,-.5664;-1.5623,3.6386,.1281;2.6366,.2493,-1.6809;.6452,-1.7429,1.5053;.0667,-1.1294,2.2038;.3226,-2.779,1.6496;1.6912,-1.675,1.8092;-2.501,.7582,-1.2822;1.0787,-2.1527,-1.9023;-3.6267,-1.7627,1.1828;1.0769,2.1337,.9468;-.1071,.7981,1.4097;1.0153,1.8245,-1.4937;-5.1355,.4551,.153;-1.7187,-.4747,1.3786;</scalar>
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<module cmlx:templateRef="l202.rotconst">
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</module>
</module>
<module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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<module cmlx:templateRef="l601.state">
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</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
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<list cmlx:templateRef="row">
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<array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C H H C C C H H C C H H H H C H H C C C H H H C H H H C H C H H C H H H C H H H H H H H H H H H</array>
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</list>
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</module>
</module>
<list cmlx:templateRef="multipole" dictRef="cc:multipole">
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<scalar dataType="xsd:double" dictRef="x:dipole">2.9042</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.5658 -102.8964 -115.5723</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2751 -0.7114 -2.1004</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.1123 0.7818 -11.8941 -1.2751 -0.7114 -2.1004</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">5.4267 18.2353 -1.4608 -3.4100 5.1912 1.3110 2.2159 5.3686 -5.3654 4.2622</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5109.6814 -1634.7047 -713.8460 34.1326 8.6145 -31.2592 -23.3907 -14.4769 -5.1267 -1161.6872 -1018.6905 -398.0273 4.6608 7.9990 -3.8031</array>
</list>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</property>
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C20H33"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">240.21399999999988</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/20C.33H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;9;10;11;14;15;20;23;24;25;29;33;35;38;42;7;8;12;13;16;17;18;19;21;22;26;27;28;30;31;32;34;36;37;39;40;41;43;44;45;46;47;48;49;50;51;52;53/rA:53nC0C0C0C0C0C0H0H0C0C0C0H0H0C0C0H0H0H0H0C0H0H0C0C0C0H0H0H0C0H0H0H0C0H0C0H0H0C0H0H0H0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3784,-2.2214,-.8493;.4347,-1.3497,.0206;1.0253,.0439,-.306;-.8543,1.672,-.4496;-2.1182,.8458,-.2514;-3.232,1.4668,.607;-2.8199,1.7857,1.5729;-3.6912,2.3452,.1473;-4.2417,.3055,.7958;-3.5045,-1.0084,.3963;-1.0429,-1.5216,-.3802;-1.1404,-1.4155,-1.4681;-1.3161,-2.5583,-.1507;-2.0158,-.5752,.3251;-4.0504,-1.6103,-.9021;-3.5304,-2.5326,-1.1787;-5.1089,-1.8585,-.7805;-3.9787,-.9162,-1.7476;-4.6024,.2681,1.8265;2.7748,-1.6212,-.6519;3.4649,-1.9103,-1.4472;3.2145,-1.9637,.2885;2.5373,-.0944,-.6401;3.5331,.766,.175;3.5876,.4538,1.6743;3.9637,-.5566,1.8639;4.2721,1.1462,2.1728;2.6149,.5469,2.1679;4.9332,.662,-.4451;5.3331,-.3531,-.3539;4.9267,.9276,-1.5072;5.6282,1.3356,.0636;.3557,1.117,-.9903;3.2138,1.8143,.0628;-1.085,3.1431,-.7264;-1.7615,3.254,-1.5796;-.1566,3.6735,-.9531;.42,1.3225,.6175;1.3162,-3.2762,-.5678;-1.5582,3.6265,.1311;2.6333,.249,-1.6789;.6456,-1.7348,1.4981;.0677,-1.1209,2.1955;.3239,-2.7698,1.6453;1.691,-1.6658,1.8011;-2.4981,.7532,-1.2811;1.0795,-2.1456,-1.9021;-3.6124,-1.7616,1.184;1.0719,2.1245,.9394;-.113,.7849,1.3908;1.0148,1.8206,-1.5;-5.1212,.4536,.163;-1.7075,-.4726,1.3764;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6469334 0.2335961 0.1982286</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="1.377663" y3="-2.214699" z3="-0.851186">
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</property>
</atom>
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</property>
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</property>
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C20H33"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">240.21399999999988</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/20C.33H">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6504229 0.2351848 0.1996355</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</atom>
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</atom>
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6513581 0.2355721 0.2000145</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</atom>
</atomArray>
<bondArray/>
<formula concise="C20H33"/>
<property dictRef="cml:molmass">
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</property>
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;9;10;11;14;15;20;23;24;25;29;33;35;38;42;7;8;12;13;16;17;18;19;21;22;26;27;28;30;31;32;34;36;37;39;40;41;43;44;45;46;47;48;49;50;51;52;53/rA:53nC0C0C0C0C0C0H0H0C0C0C0H0H0C0C0H0H0H0H0C0H0H0C0C0C0H0H0H0C0H0H0H0C0H0C0H0H0C0H0H0H0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3782,-2.2126,-.8524;.4355,-1.3462,.0145;1.0213,.0426,-.3121;-.8525,1.6633,-.4539;-2.1114,.8388,-.2536;-3.2166,1.4593,.6074;-2.7974,1.7853,1.5667;-3.6819,2.3326,.1466;-4.2176,.2993,.8134;-3.4874,-1.008,.4003;-1.0374,-1.5194,-.3836;-1.1373,-1.4114,-1.4701;-1.3095,-2.5556,-.1552;-2.0045,-.576,.3233;-4.0365,-1.5941,-.8986;-3.5193,-2.5129,-1.1869;-5.0934,-1.8426,-.7767;-3.9677,-.8921,-1.7359;-4.5568,.2598,1.8501;2.7693,-1.6133,-.6496;3.4626,-1.9013,-1.4409;3.2059,-1.9549,.2917;2.5295,-.0919,-.6382;3.5142,.7676,.1809;3.5554,.4556,1.6757;3.9406,-.5496,1.8674;4.2264,1.1529,2.1825;2.5777,.5369,2.1583;4.9151,.6631,-.4255;5.3136,-.3505,-.3274;4.9184,.9249,-1.487;5.6054,1.3369,.0864;.3543,1.1117,-1.0001;3.1951,1.8145,.0646;-1.0851,3.1303,-.7269;-1.7626,3.2403,-1.5775;-.1594,3.6623,-.9538;.4143,1.3141,.5999;1.3146,-3.2673,-.5754;-1.5575,3.6101,.1313;2.6302,.252,-1.6756;.6476,-1.7269,1.4874;.0733,-1.1108,2.1844;.3236,-2.7593,1.6378;1.6926,-1.6601,1.7882;-2.4947,.7439,-1.2808;1.0821,-2.1321,-1.9046;-3.5922,-1.768,1.1806;1.0631,2.114,.9311;-.1211,.7672,1.3657;1.013,1.8158,-1.5081;-5.1097,.4453,.2;-1.693,-.4705,1.3732;</scalar>
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6513605 0.2355677 0.2000166</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</property>
</atom>
<atom elementType="C" id="a23" x3="2.529516" y3="-0.091855" z3="-0.638185">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a24" x3="3.514186" y3="0.767567" z3="0.18086">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a25" x3="3.555442" y3="0.455565" z3="1.675673">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a26" x3="3.940623" y3="-0.54964" z3="1.867393">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a27" x3="4.226355" y3="1.152911" z3="2.18249">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a28" x3="2.577715" y3="0.536881" z3="2.158256">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="4.915083" y3="0.663139" z3="-0.425462">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="5.313568" y3="-0.350457" z3="-0.327399">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="4.91843" y3="0.924934" z3="-1.487019">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a32" x3="5.605408" y3="1.336908" z3="0.086384">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a33" x3="0.35427" y3="1.11173" z3="-1.00006">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a34" x3="3.195055" y3="1.814501" z3="0.064563">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="-1.085119" y3="3.130291" z3="-0.726934">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="-1.762559" y3="3.240252" z3="-1.577528">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="-0.159365" y3="3.662334" z3="-0.953769">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="0.41428" y3="1.31412" z3="0.599929">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a39" x3="1.314557" y3="-3.267344" z3="-0.575397">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="-1.557532" y3="3.610143" z3="0.131308">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="2.630177" y3="0.251968" z3="-1.675554">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a42" x3="0.647608" y3="-1.726876" z3="1.487388">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="0.073334" y3="-1.110764" z3="2.184385">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="0.323629" y3="-2.759251" z3="1.637779">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="1.692612" y3="-1.660147" z3="1.788245">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="-2.494661" y3="0.743861" z3="-1.280804">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a47" x3="1.082125" y3="-2.132129" z3="-1.904645">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="-3.592199" y3="-1.76796" z3="1.18062">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="1.063137" y3="2.114044" z3="0.931099">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a50" x3="-0.121128" y3="0.767156" z3="1.36567">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a51" x3="1.013049" y3="1.815798" z3="-1.508112">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a52" x3="-5.109717" y3="0.44532" z3="0.199969">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a53" x3="-1.692985" y3="-0.470548" z3="1.373215">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C20H33"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">240.21399999999988</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/20C.33H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;9;10;11;14;15;20;23;24;25;29;33;35;38;42;7;8;12;13;16;17;18;19;21;22;26;27;28;30;31;32;34;36;37;39;40;41;43;44;45;46;47;48;49;50;51;52;53/rA:53nC0C0C0C0C0C0H0H0C0C0C0H0H0C0C0H0H0H0H0C0H0H0C0C0C0H0H0H0C0H0H0H0C0H0C0H0H0C0H0H0H0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3782,-2.2126,-.8524;.4355,-1.3462,.0145;1.0213,.0426,-.3121;-.8525,1.6633,-.4539;-2.1114,.8388,-.2536;-3.2166,1.4593,.6074;-2.7974,1.7853,1.5667;-3.6819,2.3326,.1466;-4.2176,.2993,.8134;-3.4874,-1.008,.4003;-1.0374,-1.5194,-.3836;-1.1373,-1.4114,-1.4701;-1.3095,-2.5556,-.1552;-2.0045,-.576,.3233;-4.0365,-1.5941,-.8986;-3.5193,-2.5129,-1.1869;-5.0934,-1.8426,-.7767;-3.9677,-.8921,-1.7359;-4.5568,.2598,1.8501;2.7693,-1.6133,-.6496;3.4626,-1.9013,-1.4409;3.2059,-1.9549,.2917;2.5295,-.0919,-.6382;3.5142,.7676,.1809;3.5554,.4556,1.6757;3.9406,-.5496,1.8674;4.2264,1.1529,2.1825;2.5777,.5369,2.1583;4.9151,.6631,-.4255;5.3136,-.3505,-.3274;4.9184,.9249,-1.487;5.6054,1.3369,.0864;.3543,1.1117,-1.0001;3.1951,1.8145,.0646;-1.0851,3.1303,-.7269;-1.7626,3.2403,-1.5775;-.1594,3.6623,-.9538;.4143,1.3141,.5999;1.3146,-3.2673,-.5754;-1.5575,3.6101,.1313;2.6302,.252,-1.6756;.6476,-1.7269,1.4874;.0733,-1.1108,2.1844;.3236,-2.7593,1.6378;1.6926,-1.6601,1.7882;-2.4947,.7439,-1.2808;1.0821,-2.1321,-1.9046;-3.5922,-1.768,1.1806;1.0631,2.114,.9311;-.1211,.7672,1.3657;1.013,1.8158,-1.5081;-5.1097,.4453,.2;-1.693,-.4705,1.3732;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6513605 0.2355677 0.2000166</array>
</module>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1002.minotr">
<list cmlx:templateRef="l1002">
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   162 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  0 Test12= 2.96D-14 1.00D-09 XBig12= 1.16D-01 6.76D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   156 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  1 Test12= 2.96D-14 1.00D-09 XBig12= 8.99D-03 9.68D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  2 Test12= 2.96D-14 1.00D-09 XBig12= 5.86D-05 7.65D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  3 Test12= 2.96D-14 1.00D-09 XBig12= 1.36D-07 4.10D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">156 vectors produced by pass  4 Test12= 2.96D-14 1.00D-09 XBig12= 1.98D-10 1.15D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">98 vectors produced by pass  5 Test12= 2.96D-14 1.00D-09 XBig12= 2.28D-13 3.43D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  6 Test12= 2.96D-14 1.00D-09 XBig12= 2.48D-16 1.26D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 3.61D-16</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   879 with   162 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
</list>
</module>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="53">6 6 6 6 6 6 1 1 6 6 6 1 1 6 6 1 1 1 1 6 1 1 6 6 6 1 1 1 6 1 1 1 6 1 6 1 1 6 1 1 1 6 1 1 1 1 1 1 1 1 1 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000571073 0.003372705 0.001840028</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000843679 0.000513729 0.000443161</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000865981 -0.000244037 0.001717010</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000767489 -0.001089627 0.002146490</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000029505 -0.000706107 0.002602017</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001034778 -0.003193032 -0.001204578</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000428593 -0.000712978 -0.001158672</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000550356 -0.001212337 0.000334616</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003735190 -0.000357861 -0.001298846</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000671116 0.002309794 -0.001718440</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000657763 0.002074817 0.001413399</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000105752 0.000083545 0.001125221</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000384678 0.001222563 -0.000073121</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000503921 0.000747403 -0.002343765</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001390030 0.001545746 0.001917983</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000759759 0.001356203 0.000513648</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001722160 0.000446670 -0.000052637</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000556 -0.000882120 0.001457900</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000717881 0.000017042 -0.001392887</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003524371 0.002373335 0.000007370</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000995994 0.000453530 0.000939502</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000494619 0.000587188 -0.000709448</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000699324 -0.001141130 0.002739490</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000453380 -0.002166918 0.000407274</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000534464 0.000169742 -0.002770801</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000354373 0.001422187 -0.000489425</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001039031 -0.001093869 -0.000890873</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001182792 -0.000176958 -0.001045290</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002630032 -0.000011051 0.000758833</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000774939 0.001461812 0.000061873</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000034564 -0.000423056 0.001724180</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001224956 -0.001083450 -0.000737630</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000371980 0.000067028 0.005393053</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000197235 -0.001243537 -0.000032679</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000563580 -0.002447262 0.000421665</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001040328 -0.000659701 0.001379588</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001318410 -0.000995255 0.000409314</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000264178 -0.001605509 -0.008908063</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000001275 0.001444142 -0.000089947</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000630869 -0.001020688 -0.001040014</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000255700 -0.000292437 0.000959198</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000518836 0.001096775 -0.003346687</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000415784 -0.000509157 -0.000985628</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000409812 0.001572399 -0.000428578</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000836264 0.000084070 -0.000592167</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000397506 -0.000072610 0.000864172</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000276508 0.000242634 0.001359830</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000191507 0.000995110 -0.000823719</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000285057 -0.000471051 -0.000471752</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001096690 -0.001516035 -0.001065610</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000215688 -0.000290625 0.000542986</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001196250 -0.000224388 0.000624131</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000052096 0.000182619 -0.000432673</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.008908063</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.001461677</scalar>
</list>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">6</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-781.609851192</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT12286.900S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-04-20T21:31:11.000</scalar>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 9 10 11 14 15 20 23 24 25 29 33 35 38 42</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="20">C C C C C C C C C C C C C C C C C C C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="20">0.063509 -0.066251 0.032128 -0.023185 0.053261 0.031266 0.054092 0.021500 0.074775 -0.024402 0.033441 0.053597 0.030407 -0.017465 0.037005 0.058914 0.208286 0.130743 0.175110 0.073268</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="76">-10.46939 -10.46658 -10.46596 -10.45745 -10.40491 -10.39272 -10.39093 -10.38777 -10.37657 -10.37609 -10.36880 -10.36620 -10.36226 -10.36224 -10.36219 -10.35884 -10.34630 -10.34608 -10.33820 -10.33260 -1.12881 -1.01712 -1.00514 -0.95440 -0.93631 -0.90782 -0.87978 -0.86952 -0.85066 -0.82995 -0.82149 -0.81601 -0.80606 -0.77915 -0.75952 -0.74690 -0.70817 -0.69889 -0.68147 -0.67526 -0.64910 -0.64138 -0.62759 -0.61322 -0.60477 -0.58969 -0.58824 -0.58079 -0.57642 -0.56888 -0.55696 -0.55031 -0.54414 -0.54189 -0.52907 -0.52519 -0.51989 -0.51413 -0.51072 -0.50565 -0.50253 -0.49685 -0.48852 -0.48643 -0.48081 -0.47302 -0.46537 -0.46154 -0.45728 -0.45075 -0.44452 -0.44318 -0.43834 -0.43620 -0.43118 -0.42667</array>
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="53">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C H H C C C H H C C H H H H C H H C C C H H H C H H H C H C H H C H H H C H H H H H H H H H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="53">-0.250322 -0.069434 0.031473 -0.025705 -0.116253 -0.262537 0.138280 0.155938 -0.261662 -0.127474 -0.222204 0.140749 0.159355 -0.150521 -0.401666 0.143112 0.162953 0.129314 0.158098 -0.270234 0.169839 0.152935 -0.128929 -0.132388 -0.396050 0.150160 0.164489 0.118613 -0.393252 0.152482 0.141744 0.158486 0.004487 0.114079 -0.408113 0.192164 0.155295 -0.291079 0.164881 0.191100 0.160337 -0.384764 0.131564 0.170044 0.157357 0.170895 0.149893 0.148492 0.225621 0.242500 0.206097 0.157699 0.122063</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">284.741 -10.749 277.068 1.625 -1.209 266.062</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">0.5807 2.7576 -0.5165</array>
<scalar dataType="xsd:double" dictRef="x:dipole">2.8650</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.9116 -103.1628 -115.5796</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2215 -0.6897 -2.1292</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.9730 0.7219 -11.6949 -1.2215 -0.6897 -2.1292</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">5.3528 17.6036 -1.7150 -3.2618 5.1057 1.4260 2.3201 5.2985 -5.2978 4.1826</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5034.0497 -1614.4214 -710.6523 32.6196 9.4375 -29.7531 -22.7663 -14.4354 -5.3033 -1144.0146 -1003.3279 -393.5920 4.2596 7.7995 -3.3762</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:virtualorbs">
<array dataType="xsd:string" delimiter="|" size="389">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
</property>
<property dictRef="cc:occupiedorbs">
<array dataType="xsd:string" delimiter="|" size="76">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
</property>
<property dictRef="cc:occupiedorbs">
<array dataType="xsd:string" delimiter="|" size="76">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
</property>
</propertyList>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
<scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
<scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-781.6098512</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.655E-9</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.512E-7</scalar>
<scalar dataType="xsd:string" dictRef="x:Quadrupole">8.1553966,0.5355494,-8.690946,-0.9181337,-0.5271559,-1.5907746</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H33)]</scalar>
<array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">0.2294508 1.0844648 -0.2044584</array>
</module>
</module>
<molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="1.38730021" y3="-2.21685072" z3="-0.84246343">
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.0" size="3">0.000000614 0.000000404 0.000000065</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.1" size="3">0.000000446 0.000000089 0.000000069</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.2" size="3">-0.000000513 0.000001328 0.000001075</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.3" size="3">-0.000001402 -0.000000031 -0.000000952</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.4" size="3">-0.000000267 -0.000000644 0.000000050</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.5" size="3">-0.000000288 -0.000000989 0.000000028</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.6" size="3">-0.000000458 -0.000000814 -0.000000000</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.7" size="3">-0.000000704 -0.000001075 0.000000057</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.8" size="3">-0.000000094 -0.000001269 0.000000161</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.9" size="3">0.000000384 -0.000001064 0.000000166</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.10" size="3">0.000000444 -0.000000339 0.000000167</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.11" size="3">0.000000374 -0.000000414 0.000000068</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.12" size="3">0.000000739 -0.000000440 0.000000156</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.13" size="3">0.000000201 -0.000000579 0.000000322</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.14" size="3">0.000000478 -0.000001289 0.000000254</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.15" size="3">0.000000707 -0.000001155 0.000000243</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.16" size="3">0.000000516 -0.000001583 0.000000263</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.17" size="3">0.000000228 -0.000001253 0.000000140</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.18" size="3">-0.000000076 -0.000001240 0.000000136</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.19" size="3">0.000000428 0.000000797 0.000000052</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.20" size="3">0.000000517 0.000000952 -0.000000026</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.21" size="3">0.000000584 0.000000969 -0.000000011</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.22" size="3">0.000000076 0.000000778 -0.000000013</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.23" size="3">-0.000000283 0.000001047 -0.000000135</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.24" size="3">-0.000000077 0.000001081 -0.000000231</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.25" size="3">0.000000257 0.000001281 -0.000000128</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.26" size="3">-0.000000285 0.000001391 -0.000000207</array>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="0.41428" y3="1.31412" z3="0.599929">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a39" x3="1.314557" y3="-3.267344" z3="-0.575397">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="-1.557532" y3="3.610143" z3="0.131308">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="2.630177" y3="0.251968" z3="-1.675554">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a42" x3="0.647608" y3="-1.726876" z3="1.487388">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="0.073334" y3="-1.110764" z3="2.184385">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="0.323629" y3="-2.759251" z3="1.637779">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="1.692612" y3="-1.660147" z3="1.788245">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="-2.494661" y3="0.743861" z3="-1.280804">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a47" x3="1.082125" y3="-2.132129" z3="-1.904645">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="-3.592199" y3="-1.76796" z3="1.18062">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="1.063137" y3="2.114044" z3="0.931099">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a50" x3="-0.121128" y3="0.767156" z3="1.36567">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a51" x3="1.013049" y3="1.815798" z3="-1.508112">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a52" x3="-5.109717" y3="0.44532" z3="0.199969">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a53" x3="-1.692985" y3="-0.470548" z3="1.373215">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C20H33"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">240.21399999999988</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/20C.33H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;9;10;11;14;15;20;23;24;25;29;33;35;38;42;7;8;12;13;16;17;18;19;21;22;26;27;28;30;31;32;34;36;37;39;40;41;43;44;45;46;47;48;49;50;51;52;53/rA:53nC0C0C0C0C0C0H0H0C0C0C0H0H0C0C0H0H0H0H0C0H0H0C0C0C0H0H0H0C0H0H0H0C0H0C0H0H0C0H0H0H0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3782,-2.2126,-.8524;.4355,-1.3462,.0145;1.0213,.0426,-.3121;-.8525,1.6633,-.4539;-2.1114,.8388,-.2536;-3.2166,1.4593,.6074;-2.7974,1.7853,1.5667;-3.6819,2.3326,.1466;-4.2176,.2993,.8134;-3.4874,-1.008,.4003;-1.0374,-1.5194,-.3836;-1.1373,-1.4114,-1.4701;-1.3095,-2.5556,-.1552;-2.0045,-.576,.3233;-4.0365,-1.5941,-.8986;-3.5193,-2.5129,-1.1869;-5.0934,-1.8426,-.7767;-3.9677,-.8921,-1.7359;-4.5568,.2598,1.8501;2.7693,-1.6133,-.6496;3.4626,-1.9013,-1.4409;3.2059,-1.9549,.2917;2.5295,-.0919,-.6382;3.5142,.7676,.1809;3.5554,.4556,1.6757;3.9406,-.5496,1.8674;4.2264,1.1529,2.1825;2.5777,.5369,2.1583;4.9151,.6631,-.4255;5.3136,-.3505,-.3274;4.9184,.9249,-1.487;5.6054,1.3369,.0864;.3543,1.1117,-1.0001;3.1951,1.8145,.0646;-1.0851,3.1303,-.7269;-1.7626,3.2403,-1.5775;-.1594,3.6623,-.9538;.4143,1.3141,.5999;1.3146,-3.2673,-.5754;-1.5575,3.6101,.1313;2.6302,.252,-1.6756;.6476,-1.7269,1.4874;.0733,-1.1108,2.1844;.3236,-2.7593,1.6378;1.6926,-1.6601,1.7882;-2.4947,.7439,-1.2808;1.0821,-2.1321,-1.9046;-3.5922,-1.768,1.1806;1.0631,2.114,.9311;-.1211,.7672,1.3657;1.013,1.8158,-1.5081;-5.1097,.4453,.2;-1.693,-.4705,1.3732;</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">H2-I1</scalar>
</module>
<module cmlx:templateRef="l101.redundantcoords">
<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">Charge =  1 Multiplicity = 1</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 9 9 9 10 10 10 11 11 11 14 15 15 15 20 20 20 23 23 24 24 24 25 25 25 29 29 29 33 33 35 35 35 38 38 42 42 42</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="57">2 20 39 47 3 11 42 23 33 38 5 33 35 38 6 14 46 7 8 9 10 19 52 14 15 48 12 13 14 53 16 17 18 21 22 23 24 41 25 29 34 26 27 28 30 31 32 38 51 36 37 40 49 50 43 44 45</array>
<array dataType="xsd:double" dictRef="cc:distance" size="57">1.5462 1.5283 1.0924 1.0961 1.5423 1.5356 1.536 1.5489 1.4357 1.6784 1.5182 1.4349 1.5102 1.6844 1.5323 1.5316 1.1005 1.0965 1.0915 1.546 1.5534 1.0915 1.0925 1.5464 1.5271 1.0943 1.0965 1.0954 1.5248 1.1002 1.093 1.0925 1.0948 1.0908 1.0923 1.5403 1.5424 1.0975 1.5276 1.53 1.1007 1.0934 1.0924 1.0934 1.0935 1.0934 1.092 1.6139 1.0899 1.0929 1.0916 1.0909 1.0819 1.0827 1.0932 1.0924 1.0895</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="118">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="118">2 2 2 20 20 39 1 1 1 3 3 11 2 2 2 23 23 5 5 5 33 35 4 4 4 6 6 14 5 5 5 7 7 8 6 6 6 10 10 19 9 9 9 14 14 15 2 2 2 12 12 13 5 5 5 10 10 11 10 10 10 16 16 17 1 1 1 21 21 22 3 3 3 20 20 24 23 23 23 25 25 29 24 24 24 26 26 27 24 24 24 30 30 31 3 3 4 38 4 4 4 36 36 37 3 3 3 4 4 33 33 49 2 2 2 43 43 44</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="118">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 35 35 35 35 35 35 38 38 38 38 38 38 38 38 42 42 42 42 42 42</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="118">20 39 47 39 47 47 3 11 42 11 42 42 23 33 38 33 38 33 35 38 35 38 6 14 46 14 46 46 7 8 9 8 9 9 10 19 52 19 52 52 14 15 48 15 48 48 12 13 14 13 14 14 10 11 53 11 53 53 16 17 18 17 18 18 21 22 23 22 23 23 20 24 41 24 41 41 25 29 34 29 34 34 26 27 28 27 28 28 30 31 32 31 32 32 4 51 51 51 36 37 40 37 40 40 4 49 50 49 50 49 50 50 43 44 45 44 45 45</array>
<array dataType="xsd:double" dictRef="cc:angle" size="118">105.118 111.3062 109.4144 113.4549 110.1519 107.3741 98.8771 112.1009 108.3336 114.2693 111.9496 110.6742 109.6475 126.5514 115.4512 114.5945 122.1655 122.6013 115.0682 115.3717 115.7321 115.4922 116.8886 119.573 102.2702 102.2847 107.9497 107.2322 109.6486 113.2251 103.7703 107.1247 110.7319 112.3653 106.9583 110.7905 110.7069 111.6098 110.3048 106.5206 103.2295 112.3451 110.4722 114.1838 108.7457 107.7942 109.4591 106.913 114.7329 106.0952 109.9185 109.3323 102.1174 116.1765 106.8989 117.2824 104.5243 108.7914 112.1326 109.8901 112.444 107.2165 107.9163 106.9738 112.2529 110.8257 104.2772 106.7738 111.4163 111.3903 103.824 117.4803 105.1356 117.0598 106.7484 105.5939 115.0281 109.6365 106.7856 110.4327 107.7884 106.7694 111.6454 109.8896 113.1141 106.8081 107.8182 107.2753 111.1846 111.7902 110.5451 107.9322 107.4279 107.7829 119.6445 115.0611 115.9415 111.0181 109.5086 112.357 110.5937 108.3551 107.4344 108.443 95.1127 120.632 100.3972 119.2905 100.0972 114.7389 128.2756 116.9752 113.5247 108.9832 112.4605 106.7999 107.0538 107.7176</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="118">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="193">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="193">20 20 20 39 39 39 47 47 47 2 2 2 39 39 39 47 47 47 1 1 1 11 11 11 42 42 42 1 1 1 3 3 3 42 42 42 1 1 1 3 3 3 11 11 11 2 2 2 33 33 33 38 38 38 2 2 23 23 2 2 2 23 23 23 33 33 33 35 35 35 38 38 38 5 5 35 35 5 5 5 33 33 33 38 38 38 5 5 5 35 35 35 4 4 4 14 14 14 46 46 46 4 4 4 6 6 6 46 46 46 5 5 5 7 7 7 8 8 8 6 6 6 19 19 19 52 52 52 9 9 9 15 15 15 48 48 48 9 9 9 14 14 14 48 48 48 2 2 2 12 12 12 13 13 13 1 1 1 21 21 21 22 22 22 3 3 3 20 20 20 41 41 41 23 23 23 29 29 29 34 34 34 23 23 23 25 25 25 34 34 34 51 51</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="193">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 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 33 33</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="193">2 2 2 2 2 2 2 2 2 20 20 20 20 20 20 20 20 20 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 42 42 42 42 42 42 42 42 42 23 23 23 23 23 23 23 23 23 33 33 33 33 38 38 38 38 38 38 5 5 5 5 5 5 5 5 5 33 33 33 33 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 38 38</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="193">3 11 42 3 11 42 3 11 42 21 22 23 21 22 23 21 22 23 23 33 38 23 33 38 23 33 38 12 13 14 12 13 14 12 13 14 43 44 45 43 44 45 43 44 45 20 24 41 20 24 41 20 24 41 4 51 4 51 4 49 50 4 49 50 6 14 46 6 14 46 6 14 46 3 51 3 51 36 37 40 36 37 40 36 37 40 3 49 50 3 49 50 7 8 9 7 8 9 7 8 9 10 11 53 10 11 53 10 11 53 10 19 52 10 19 52 10 19 52 14 15 48 14 15 48 14 15 48 5 11 53 5 11 53 5 11 53 16 17 18 16 17 18 16 17 18 5 10 53 5 10 53 5 10 53 3 24 41 3 24 41 3 24 41 25 29 34 25 29 34 25 29 34 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 49 50</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="193">41.8026 162.628 -74.9609 165.0262 -74.1484 48.2627 -76.465 44.3604 166.7715 -160.7256 79.983 -39.9803 77.4382 -41.8533 -161.8166 -42.9566 -162.248 77.7887 -29.2047 115.3623 -171.9498 -148.4229 -3.8559 68.832 84.7609 -130.6721 -57.9843 -49.2571 65.2468 -173.3521 62.199 176.7029 -61.8959 -170.3279 -55.824 65.5771 175.7268 -65.3844 53.9863 67.739 -173.3722 -54.0016 -60.9965 57.8923 177.263 6.2168 -124.7833 118.1786 -142.973 86.0269 -31.0112 145.997 14.9969 -102.0412 60.0628 -154.6755 -156.8411 -11.5794 -89.6959 141.7077 11.5707 132.6409 4.0445 -126.0925 167.1446 42.9477 -75.2163 -42.615 -166.8118 75.0241 95.7758 -28.4211 -146.5851 -61.5434 153.4878 148.3971 3.4282 -54.3053 -174.7665 63.9033 98.0371 -22.4241 -143.7543 167.3549 46.8936 -74.4365 85.0244 -145.4267 -16.511 -136.7632 -7.2143 121.7013 -52.1708 67.3962 -170.498 80.4189 -160.0142 -37.9083 -166.6738 -47.1069 74.9989 178.011 -53.0911 68.5414 47.0345 175.9323 -62.4352 -66.4042 62.4936 -175.8739 14.662 136.5067 -105.5439 -102.9144 18.9303 136.8796 137.3374 -100.8179 17.1314 13.8971 -109.5821 130.0107 -107.4307 129.0901 8.6829 134.3601 10.8809 -109.5263 -37.2063 -165.4052 74.0626 85.0493 -43.1496 -163.6818 -154.5416 77.2594 -43.2727 179.9097 -60.95 58.0851 62.7913 -178.0684 -59.0332 -58.1473 60.993 -179.9719 81.236 -157.653 -39.3876 -42.615 78.4959 -163.2386 -158.6947 -37.5837 80.6817 20.1774 151.4258 -90.6071 141.48 -87.2716 30.6955 -99.4048 31.8435 149.8106 63.6179 -171.2356 -55.9205 -61.0026 64.1438 179.459 -179.5921 -54.4456 60.8695 65.4223 -176.2566 -56.4029 -59.3086 59.0125 178.8662 -175.5964 -57.2753 62.5784 -65.967 54.7337 174.8052 61.7869 -177.5125 -57.441 178.7076 -60.5918 59.4798 1.4107 -179.8051</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="193">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="153">-0.00633 0.00063 0.00165 0.00243 0.00250 0.00297 0.00316 0.00401 0.00606 0.00645 0.00675 0.00955 0.01268 0.01459 0.01532 0.01710 0.01951 0.02175 0.02527 0.02578 0.02907 0.02994 0.03195 0.03576 0.03710 0.03736 0.03794 0.03820 0.03920 0.03922 0.03956 0.04016 0.04110 0.04161 0.04226 0.04262 0.04276 0.04353 0.04398 0.04438 0.04453 0.04506 0.04534 0.04586 0.04623 0.04636 0.04659 0.04675 0.04688 0.04771 0.04874 0.04925 0.05066 0.05246 0.05496 0.05656 0.05920 0.06049 0.06111 0.06398 0.06529 0.06553 0.06601 0.06795 0.07278 0.07510 0.07757 0.07900 0.09028 0.09287 0.09540 0.10654 0.10772 0.11798 0.12031 0.12107 0.12169 0.12375 0.12566 0.12571 0.12691 0.12977 0.13609 0.13956 0.14188 0.14664 0.14813 0.14901 0.14972 0.15174 0.15301 0.15744 0.16025 0.16333 0.17146 0.18665 0.18909 0.19117 0.19832 0.21182 0.22122 0.23061 0.23305 0.23480 0.24991 0.25590 0.26457 0.26844 0.27808 0.27867 0.28339 0.29098 0.29399 0.29853 0.30175 0.30814 0.30988 0.31307 0.32416 0.32799 0.32931 0.33090 0.33463 0.33634 0.33674 0.33885 0.34069 0.34141 0.34265 0.34338 0.34452 0.34474 0.34563 0.34638 0.34677 0.34737 0.34745 0.34815 0.34929 0.34958 0.34968 0.35059 0.35073 0.35131 0.35179 0.35219 0.35272 0.35318 0.35542 0.35606 0.36057 0.37117 0.37550</array>
<module cmlx:templateRef="negativeeigenvaluelist">
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D193       R14       R10       D92      A109</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                    0.42347  -0.36992   0.36158   0.23005   0.22737</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D64      A107       D61       D89      D192</scalar>
</module>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 116.13 degrees.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00000755 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">
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</module>
<module cmlx:templateRef="l103.itemconverge">
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<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">8.759569e-11</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
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</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="192">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="192">20 20 20 39 39 39 47 47 47 2 2 2 39 39 39 47 47 47 1 1 1 11 11 11 42 42 42 1 1 1 3 3 3 42 42 42 1 1 1 3 3 3 11 11 11 2 2 2 33 33 33 38 38 38 2 2 23 23 2 2 2 23 23 23 33 33 33 35 35 35 38 38 38 5 5 35 35 5 5 5 33 33 33 38 38 38 5 5 5 35 35 35 4 4 4 14 14 14 46 46 46 4 4 4 6 6 6 46 46 46 5 5 5 7 7 7 8 8 8 6 6 6 19 19 19 52 52 52 9 9 9 15 15 15 48 48 48 9 9 9 14 14 14 48 48 48 2 2 2 12 12 12 13 13 13 1 1 1 21 21 21 22 22 22 3 3 3 20 20 20 41 41 41 23 23 23 29 29 29 34 34 34 23 23 23 25 25 25 34 34 34 51</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="192">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 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 33</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="192">2 2 2 2 2 2 2 2 2 20 20 20 20 20 20 20 20 20 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 42 42 42 42 42 42 42 42 42 23 23 23 23 23 23 23 23 23 33 33 33 33 38 38 38 38 38 38 5 5 5 5 5 5 5 5 5 33 33 33 33 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 38</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="192">3 11 42 3 11 42 3 11 42 21 22 23 21 22 23 21 22 23 23 33 38 23 33 38 23 33 38 12 13 14 12 13 14 12 13 14 43 44 45 43 44 45 43 44 45 20 24 41 20 24 41 20 24 41 4 51 4 51 4 49 50 4 49 50 6 14 46 6 14 46 6 14 46 3 51 3 51 36 37 40 36 37 40 36 37 40 3 49 50 3 49 50 7 8 9 7 8 9 7 8 9 10 11 53 10 11 53 10 11 53 10 19 52 10 19 52 10 19 52 14 15 48 14 15 48 14 15 48 5 11 53 5 11 53 5 11 53 16 17 18 16 17 18 16 17 18 5 10 53 5 10 53 5 10 53 3 24 41 3 24 41 3 24 41 25 29 34 25 29 34 25 29 34 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 49</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="192">41.8026 162.628 -74.9609 165.0262 -74.1484 48.2627 -76.465 44.3604 166.7715 -160.7256 79.983 -39.9803 77.4382 -41.8533 -161.8166 -42.9566 -162.248 77.7887 -29.2047 115.3623 -171.9498 -148.4229 -3.8559 68.832 84.7609 -130.6721 -57.9843 -49.2571 65.2468 -173.3521 62.199 176.7029 -61.8959 -170.3279 -55.824 65.5771 175.7268 -65.3844 53.9863 67.739 -173.3722 -54.0016 -60.9965 57.8923 177.263 6.2168 -124.7833 118.1786 -142.973 86.0269 -31.0112 145.997 14.9969 -102.0412 60.0628 -154.6755 -156.8411 -11.5794 -89.6959 141.7077 11.5707 132.6409 4.0445 -126.0925 167.1446 42.9477 -75.2163 -42.615 -166.8118 75.0241 95.7758 -28.4211 -146.5851 -61.5434 153.4878 148.3971 3.4282 -54.3053 -174.7665 63.9033 98.0371 -22.4241 -143.7543 167.3549 46.8936 -74.4365 85.0244 -145.4267 -16.511 -136.7632 -7.2143 121.7013 -52.1708 67.3962 -170.498 80.4189 -160.0142 -37.9083 -166.6738 -47.1069 74.9989 178.011 -53.0911 68.5414 47.0345 175.9323 -62.4352 -66.4042 62.4936 -175.8739 14.662 136.5067 -105.5439 -102.9144 18.9303 136.8796 137.3374 -100.8179 17.1314 13.8971 -109.5821 130.0107 -107.4307 129.0901 8.6829 134.3601 10.8809 -109.5263 -37.2063 -165.4052 74.0626 85.0493 -43.1496 -163.6818 -154.5416 77.2594 -43.2727 179.9097 -60.95 58.0851 62.7913 -178.0684 -59.0332 -58.1473 60.993 -179.9719 81.236 -157.653 -39.3876 -42.615 78.4959 -163.2386 -158.6947 -37.5837 80.6817 20.1774 151.4258 -90.6071 141.48 -87.2716 30.6955 -99.4048 31.8435 149.8106 63.6179 -171.2356 -55.9205 -61.0026 64.1438 179.459 -179.5921 -54.4456 60.8695 65.4223 -176.2566 -56.4029 -59.3086 59.0125 178.8662 -175.5964 -57.2753 62.5784 -65.967 54.7337 174.8052 61.7869 -177.5125 -57.441 178.7076 -60.5918 59.4798 1.4107</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="192">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
</module>
<scalar dictRef="l103.converged.count">1</scalar>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d,p)</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">465</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">465</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">465</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">791</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">465</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">76</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">1766.4675148585</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">53</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">53</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">53</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.6513605 0.2355677 0.2000166</array>
</module>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-781.609851192</scalar>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1002.minotr">
<list cmlx:templateRef="l1002">
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   162 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  0 Test12= 2.96D-14 1.00D-09 XBig12= 1.31D+02 2.19D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   159 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  1 Test12= 2.96D-14 1.00D-09 XBig12= 1.26D+01 3.25D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  2 Test12= 2.96D-14 1.00D-09 XBig12= 1.03D-01 1.84D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  3 Test12= 2.96D-14 1.00D-09 XBig12= 2.33D-04 9.84D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">159 vectors produced by pass  4 Test12= 2.96D-14 1.00D-09 XBig12= 3.06D-07 3.45D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">95 vectors produced by pass  5 Test12= 2.96D-14 1.00D-09 XBig12= 2.88D-10 9.81D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  6 Test12= 2.96D-14 1.00D-09 XBig12= 3.20D-13 4.16D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass  7 Test12= 2.96D-14 1.00D-09 XBig12= 4.02D-16 1.80D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   895 with   162 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      195.82 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">PT9355.700S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-04-20T21:41:01.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="76">-10.46939 -10.46658 -10.46596 -10.45745 -10.40491 -10.39272 -10.39093 -10.38777 -10.37657 -10.37609 -10.36880 -10.36620 -10.36226 -10.36224 -10.36219 -10.35884 -10.34630 -10.34608 -10.33820 -10.33260 -1.12881 -1.01712 -1.00514 -0.95440 -0.93631 -0.90782 -0.87978 -0.86952 -0.85066 -0.82995 -0.82149 -0.81601 -0.80606 -0.77915 -0.75952 -0.74690 -0.70817 -0.69889 -0.68147 -0.67526 -0.64910 -0.64138 -0.62759 -0.61322 -0.60477 -0.58969 -0.58824 -0.58079 -0.57642 -0.56888 -0.55696 -0.55031 -0.54414 -0.54189 -0.52907 -0.52519 -0.51989 -0.51413 -0.51072 -0.50565 -0.50253 -0.49685 -0.48852 -0.48643 -0.48081 -0.47302 -0.46537 -0.46154 -0.45728 -0.45075 -0.44452 -0.44318 -0.43834 -0.43620 -0.43118 -0.42667</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="389">-0.17877 -0.06641 -0.05642 -0.05219 -0.03183 -0.02769 -0.01346 -0.00578 -0.00102 0.00254 0.01034 0.01507 0.01935 0.02906 0.03128 0.03692 0.04290 0.04772 0.04950 0.05262 0.05628 0.05865 0.06502 0.06945 0.07337 0.07879 0.07932 0.08869 0.09010 0.09446 0.09698 0.10128 0.10493 0.10566 0.10906 0.11240 0.11733 0.12565 0.12827 0.13078 0.13603 0.14435 0.14979 0.15495 0.15750 0.16302 0.17287 0.17820 0.17930 0.18816 0.19829 0.20709 0.21437 0.21576 0.23736 0.24594 0.27613 0.34137 0.35825 0.37258 0.37684 0.38537 0.39609 0.40095 0.40337 0.42035 0.42472 0.43276 0.44057 0.45162 0.45758 0.46754 0.47548 0.48419 0.49999 0.50552 0.50763 0.51503 0.52420 0.54371 0.55102 0.55399 0.55476 0.56033 0.56412 0.57426 0.58787 0.58896 0.59594 0.59895 0.60818 0.61341 0.62338 0.63558 0.64762 0.66078 0.67141 0.67760 0.68821 0.69374 0.70514 0.71040 0.71483 0.72175 0.73307 0.73834 0.74340 0.74401 0.75730 0.76031 0.76353 0.76695 0.77108 0.77623 0.77810 0.78317 0.78466 0.78989 0.79508 0.79711 0.80411 0.80730 0.81329 0.81877 0.82231 0.82946 0.84046 0.84615 0.84811 0.84984 0.85364 0.85901 0.86736 0.87672 0.88470 0.89532 0.90286 0.91255 0.91746 0.92080 0.93100 0.93774 0.94435 0.96305 0.97671 0.99954 1.00929 1.01833 1.05799 1.06956 1.07764 1.08960 1.11880 1.15029 1.18663 1.19691 1.20562 1.21719 1.24053 1.26604 1.27351 1.29021 1.30826 1.31407 1.35509 1.35916 1.36428 1.37535 1.41153 1.41754 1.42640 1.44601 1.45729 1.47687 1.48671 1.50112 1.50321 1.52514 1.53714 1.54546 1.55349 1.57496 1.59466 1.60765 1.61952 1.62298 1.63853 1.65436 1.67007 1.68066 1.69323 1.69737 1.70212 1.72248 1.72774 1.73739 1.73762 1.74791 1.75632 1.75887 1.76576 1.77021 1.78522 1.78602 1.80041 1.80518 1.81140 1.82432 1.83524 1.84603 1.86037 1.86307 1.87512 1.88853 1.89685 1.90359 1.91398 1.92093 1.92214 1.92658 1.93590 1.94491 1.95277 1.95748 1.95980 1.96806 1.97546 1.97805 1.98223 1.98669 2.00073 2.00891 2.01581 2.02033 2.02407 2.02974 2.03564 2.04494 2.05243 2.05533 2.05899 2.07260 2.08498 2.09442 2.10101 2.10623 2.12218 2.12883 2.14126 2.16349 2.17050 2.17630 2.18277 2.18513 2.19906 2.20321 2.22408 2.22922 2.23763 2.25136 2.26121 2.27351 2.28604 2.28998 2.29952 2.31278 2.31938 2.33021 2.33284 2.33844 2.35521 2.36703 2.36779 2.37215 2.37672 2.38693 2.39565 2.41278 2.43073 2.43711 2.44732 2.46208 2.47296 2.48732 2.49494 2.50347 2.51006 2.51545 2.53200 2.53578 2.54573 2.55591 2.58006 2.58251 2.58821 2.60581 2.60818 2.61456 2.62130 2.62661 2.63880 2.64396 2.64608 2.66624 2.67134 2.67433 2.68571 2.69159 2.69850 2.71416 2.72133 2.72530 2.74445 2.75452 2.76467 2.77575 2.77765 2.78335 2.78946 2.79927 2.80248 2.80725 2.81617 2.82000 2.83317 2.83554 2.84301 2.86592 2.87562 2.89343 2.90952 2.92985 2.94100 2.96108 2.97770 3.01685 3.09825 3.11629 3.12340 3.14159 3.16236 3.16645 3.19105 3.21088 3.23073 3.24130 3.25576 3.26181 3.27216 3.28267 3.31290 3.33149 3.33945 3.34528 3.34823 3.34979 3.36284 3.37632 3.38292 3.38642 3.39751 3.40195 3.42077 3.42363 3.43114 3.44536 3.46061 3.48088 3.48752 4.08300 4.19267 4.25372 4.30933 4.35256 4.36151 4.40095 4.43463 4.45943 4.46297 4.50895 4.53593 4.57145 4.59632 4.63806 4.66400 4.72800 4.76240 4.80341 4.84985</array>
<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
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<array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C H H C C C H H C C H H H H C H H C C C H H H C H H H C H C H H C H H H C H H H H H H H H H H H</array>
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</module>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
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<array dataType="xsd:string" dictRef="cc:elementType" size="20">C C C C C C C C C C C C C C C C C C C C</array>
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</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
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</module>
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<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
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</module>
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