<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-EXP-3-15</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">VOLGA</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">Title Card Required</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">29-Mar-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">54</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">54</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">130</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">130</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">726</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(6D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31+G(d,p)</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RM062X</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31+G(d,p)</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FOpt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">6-31+g(d,p)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scrf=(smd,solvent=water)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">geom=connectivity</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">m062x</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="-1" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-1.69195" y3="-1.09117" z3="0.48691"/>
<atom elementType="C" id="a2" x3="-0.36698" y3="-1.70654" z3="-0.05277"/>
<atom elementType="C" id="a3" x3="0.54112" y3="-0.47855" z3="-0.24121"/>
<atom elementType="C" id="a4" x3="-1.44554" y3="0.41853" z3="0.42068"/>
<atom elementType="H" id="a5" x3="0.51131" y3="-0.17798" z3="-1.29457"/>
<atom elementType="H" id="a6" x3="-1.75214" y3="0.77839" z3="-0.57443"/>
<atom elementType="O" id="a7" x3="-0.03708" y3="0.54867" z3="0.56994"/>
<atom elementType="C" id="a8" x3="2.98987" y3="-0.17019" z3="-0.60306"/>
<atom elementType="C" id="a9" x3="2.35918" y3="-1.14005" z3="1.35832"/>
<atom elementType="C" id="a10" x3="4.14159" y3="-0.41034" z3="0.18819"/>
<atom elementType="C" id="a11" x3="5.38514" y3="0.07125" z3="-0.29356"/>
<atom elementType="C" id="a12" x3="4.15089" y3="0.64786" z3="-2.37409"/>
<atom elementType="H" id="a13" x3="1.66318" y3="-1.52927" z3="2.08852"/>
<atom elementType="N" id="a14" x3="1.90752" y3="-0.66047" z3="0.11872"/>
<atom elementType="N" id="a15" x3="2.9242" y3="0.38589" z3="-1.79873"/>
<atom elementType="N" id="a16" x3="5.30135" y3="0.70919" z3="-1.49656"/>
<atom elementType="C" id="a17" x3="-2.14935" y3="1.18356" z3="1.51673"/>
<atom elementType="H" id="a18" x3="-3.22743" y3="1.00332" z3="1.44689"/>
<atom elementType="H" id="a19" x3="-1.78808" y3="0.84322" z3="2.49042"/>
<atom elementType="O" id="a20" x3="-1.87397" y3="2.58533" z3="1.46358"/>
<atom elementType="P" id="a21" x3="-2.44761" y3="3.46577" z3="0.21639"/>
<atom elementType="O" id="a22" x3="-3.79307" y3="2.92929" z3="-0.21037"/>
<atom elementType="O" id="a23" x3="-1.38261" y3="3.64444" z3="-0.83944"/>
<atom elementType="O" id="a24" x3="-2.61387" y3="4.84684" z3="1.06063"/>
<atom elementType="C" id="a25" x3="-2.81183" y3="6.04735" z3="0.3009"/>
<atom elementType="H" id="a26" x3="-3.00245" y3="6.84439" z3="1.01911"/>
<atom elementType="H" id="a27" x3="-1.91724" y3="6.28268" z3="-0.28128"/>
<atom elementType="H" id="a28" x3="-3.6735" y3="5.94682" z3="-0.36626"/>
<atom elementType="H" id="a29" x3="-1.8475" y3="-1.39872" z3="1.52834"/>
<atom elementType="H" id="a30" x3="0.05205" y3="-2.39015" z3="0.69273"/>
<atom elementType="O" id="a31" x3="-0.49595" y3="-2.35688" z3="-1.29744"/>
<atom elementType="H" id="a32" x3="-1.10554" y3="-3.10918" z3="-1.15228"/>
<atom elementType="O" id="a33" x3="-2.83671" y3="-1.40817" z3="-0.29263"/>
<atom elementType="P" id="a34" x3="-3.53902" y3="-2.86101" z3="-0.03568"/>
<atom elementType="O" id="a35" x3="-2.49843" y3="-3.94526" z3="-0.23795"/>
<atom elementType="O" id="a36" x3="-4.32186" y3="-2.86773" z3="1.25143"/>
<atom elementType="O" id="a37" x3="-4.53062" y3="-2.76722" z3="-1.3123"/>
<atom elementType="C" id="a38" x3="-5.55763" y3="-3.76586" z3="-1.41245"/>
<atom elementType="H" id="a39" x3="-6.26528" y3="-3.66814" z3="-0.58532"/>
<atom elementType="H" id="a40" x3="-6.07015" y3="-3.59094" z3="-2.35763"/>
<atom elementType="H" id="a41" x3="-5.12094" y3="-4.76901" z3="-1.41462"/>
<atom elementType="O" id="a42" x3="6.49959" y3="-0.03178" z3="0.30976"/>
<atom elementType="N" id="a43" x3="4.14907" y3="1.6132" z3="-3.41813"/>
<atom elementType="H" id="a44" x3="4.04814" y3="2.56508" z3="-3.05011"/>
<atom elementType="H" id="a45" x3="5.01552" y3="1.58051" z3="-3.94712"/>
<atom elementType="H" id="a46" x3="6.18334" y3="0.98055" z3="-1.91815"/>
<atom elementType="C" id="a47" x3="3.7114" y3="-1.0019" z3="1.42928"/>
<atom elementType="N" id="a48" x3="5.83284" y3="-1.99023" z3="2.13912"/>
<atom elementType="H" id="a49" x3="6.45752" y3="-2.18433" z3="2.92561"/>
<atom elementType="H" id="a50" x3="5.62496" y3="-2.87408" z3="1.66675"/>
<atom elementType="C" id="a51" x3="4.57761" y3="-1.31921" z3="2.60085"/>
<atom elementType="H" id="a52" x3="4.07418" y3="-1.97627" z3="3.30962"/>
<atom elementType="H" id="a53" x3="4.90005" y3="-0.41374" z3="3.12041"/>
<atom elementType="H" id="a54" x3="6.31017" y3="-1.34599" z3="1.46183"/>
</atomArray>
<bondArray/>
<formula concise="C14H22N5O11P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">476.12422199999986</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=1/14C.5N.11O.2P.22H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;9;10;11;12;17;25;38;47;51;14;15;16;43;48;7;20;22;23;24;31;33;35;36;37;42;21;34;5;6;13;18;19;26;27;28;29;30;32;39;40;41;44;45;46;49;50;52;53;54/rA:54nC0C0C0C0H0H0O0C0C0C0C0C0H0N0N0N0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0O0N0H0H0H0C0N0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.692,-1.0912,.4869;-.367,-1.7065,-.0528;.5411,-.4785,-.2412;-1.4455,.4185,.4207;.5113,-.178,-1.2946;-1.7521,.7784,-.5744;-.0371,.5487,.5699;2.9899,-.1702,-.6031;2.3592,-1.1401,1.3583;4.1416,-.4103,.1882;5.3851,.0712,-.2936;4.1509,.6479,-2.3741;1.6632,-1.5293,2.0885;1.9075,-.6605,.1187;2.9242,.3859,-1.7987;5.3014,.7092,-1.4966;-2.1494,1.1836,1.5167;-3.2274,1.0033,1.4469;-1.7881,.8432,2.4904;-1.874,2.5853,1.4636;-2.4476,3.4658,.2164;-3.7931,2.9293,-.2104;-1.3826,3.6444,-.8394;-2.6139,4.8468,1.0606;-2.8118,6.0473,.3009;-3.0025,6.8444,1.0191;-1.9172,6.2827,-.2813;-3.6735,5.9468,-.3663;-1.8475,-1.3987,1.5283;.052,-2.3902,.6927;-.496,-2.3569,-1.2974;-1.1055,-3.1092,-1.1523;-2.8367,-1.4082,-.2926;-3.539,-2.861,-.0357;-2.4984,-3.9453,-.2379;-4.3219,-2.8677,1.2514;-4.5306,-2.7672,-1.3123;-5.5576,-3.7659,-1.4124;-6.2653,-3.6681,-.5853;-6.0701,-3.5909,-2.3576;-5.1209,-4.769,-1.4146;6.4996,-.0318,.3098;4.1491,1.6132,-3.4181;4.0481,2.5651,-3.0501;5.0155,1.5805,-3.9471;6.1833,.9806,-1.9182;3.7114,-1.0019,1.4293;5.8328,-1.9902,2.1391;6.4575,-2.1843,2.9256;5.625,-2.8741,1.6667;4.5776,-1.3192,2.6008;4.0742,-1.9763,3.3096;4.9001,-.4137,3.1204;6.3102,-1.346,1.4618;</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=101G-r.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=32GB</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=101G-r.chk</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt freq 6-31+g(d,p) scrf=(smd,solvent=water) geom=connectivity m062</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1,57=2/1,3</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=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-55/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=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//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
</list>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-55/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,53=1/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(-5)</scalar>
<scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
<scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</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="56">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 9 9 9 10 10 11 11 12 12 12 16 17 17 17 20 21 21 21 24 25 25 25 31 33 34 34 34 37 38 38 38 43 43 47 48 48 48 48 51 51</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="56">2 4 29 33 3 30 31 5 7 14 6 7 17 10 14 15 13 14 47 11 47 16 42 15 16 43 46 18 19 20 21 22 23 24 25 26 27 28 32 34 35 36 37 38 39 40 41 44 45 51 49 50 51 54 52 53</array>
<array dataType="xsd:double" dictRef="cc:distance" size="56">1.5574 1.5311 1.097 1.4208 1.5389 1.0948 1.4102 1.0958 1.4309 1.4247 1.1017 1.4223 1.5106 1.4178 1.3903 1.3203 1.0813 1.4038 1.3611 1.4179 1.4406 1.3643 1.2715 1.38 1.4482 1.4219 1.0145 1.0953 1.0929 1.4296 1.6309 1.51 1.5103 1.6272 1.4344 1.0897 1.093 1.0944 0.9791 1.634 1.5164 1.5065 1.6192 1.436 1.0929 1.0893 1.0941 1.0255 1.0157 1.4912 1.023 1.0235 1.4963 1.0496 1.0897 1.0926</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="100">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="100">2 2 2 4 4 29 1 1 1 3 3 30 2 2 2 5 5 7 1 1 1 6 6 7 3 10 10 14 13 13 14 8 8 11 10 10 16 15 15 16 3 3 8 8 11 11 12 4 4 4 18 18 19 17 20 20 20 22 22 23 21 24 24 24 26 26 27 2 1 33 33 33 35 35 36 34 37 37 37 39 39 40 12 12 44 9 9 10 49 49 49 50 50 51 47 47 47 48 48 52</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 16 16 16 17 17 17 17 17 17 20 21 21 21 21 21 21 24 25 25 25 25 25 25 31 33 34 34 34 34 34 34 37 38 38 38 38 38 38 43 43 43 47 47 47 48 48 48 48 48 48 51 51 51 51 51 51</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="100">4 29 33 29 33 33 3 30 31 30 31 31 5 7 14 7 14 14 6 7 17 7 17 17 4 14 15 15 14 47 47 11 47 47 16 42 42 16 43 43 8 9 9 12 12 46 46 18 19 20 19 20 20 21 22 23 24 23 24 24 25 26 27 28 27 28 28 32 34 35 36 37 36 37 37 38 39 40 41 40 41 41 44 45 45 10 51 51 50 51 54 51 54 54 48 52 53 52 53 53</array>
<array dataType="xsd:double" dictRef="cc:angle" size="100">103.7504 109.8065 114.0284 109.8966 109.0219 110.1257 103.2482 109.6557 114.2206 110.8415 108.2937 110.3672 108.6948 105.3666 115.6669 109.6957 107.6962 109.6339 108.4428 104.1847 113.1405 109.9068 111.1174 109.8094 105.9602 106.4363 128.1075 125.4486 120.8112 129.8535 109.33 117.7296 107.9248 133.9539 113.8636 125.4503 120.6733 117.4867 115.7125 114.6561 124.7844 125.1207 109.1738 114.4131 124.2839 115.9838 116.7524 109.2082 109.5546 112.3256 109.3255 110.4017 105.9502 119.3433 109.7389 110.5154 95.5875 118.2145 110.9241 109.5335 116.7207 106.6914 110.4478 110.7725 109.6799 109.3449 109.8461 106.2853 117.2839 108.6526 111.2024 95.0326 117.8647 110.8857 110.8321 116.9159 110.3721 106.5787 110.629 109.7347 109.9943 109.4693 111.5167 111.0667 107.5016 107.0634 126.6171 126.2125 108.361 111.1068 109.5645 111.0571 108.9421 107.7799 109.8939 111.7744 111.6351 108.5318 105.7127 109.0703</array>
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</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="130">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="130">4 4 4 29 29 29 33 33 33 2 2 2 29 29 29 33 33 33 2 4 29 1 1 1 30 30 30 31 31 31 1 3 30 2 5 14 2 2 5 5 7 7 1 6 17 1 1 1 6 6 6 7 7 7 14 14 15 15 10 10 15 15 10 14 13 13 47 47 13 13 14 14 8 8 47 47 8 8 11 11 10 10 42 42 16 43 15 15 43 43 15 15 16 16 4 18 19 17 17 17 20 22 23 21 21 21 1 1 1 33 35 36 34 34 34 9 9 9 10 10 10 49 49 49 50 50 50 54 54 54</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="130">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 17 17 17 20 20 20 21 21 21 24 24 24 33 33 33 34 34 34 37 37 37 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="130">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 33 33 33 3 3 3 3 3 3 3 3 3 31 31 31 7 7 7 14 14 14 14 14 14 7 7 7 17 17 17 17 17 17 17 17 17 10 10 10 10 14 14 14 14 15 15 14 14 14 14 47 47 47 47 11 11 11 11 47 47 47 47 16 16 16 16 15 15 16 16 16 16 43 43 43 43 20 20 20 21 21 21 24 24 24 25 25 25 34 34 34 37 37 37 38 38 38 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="130">3 30 31 3 30 31 3 30 31 6 7 17 6 7 17 6 7 17 34 34 34 5 7 14 5 7 14 5 7 14 32 32 32 4 4 4 8 9 8 9 8 9 3 3 3 18 19 20 18 19 20 18 19 20 11 47 11 47 3 9 3 9 12 12 3 8 3 8 10 51 10 51 16 42 16 42 9 51 9 51 12 46 12 46 8 8 11 46 11 46 44 45 44 45 21 21 21 22 23 24 25 25 25 26 27 28 35 36 37 38 38 38 39 40 41 48 52 53 48 52 53 47 52 53 47 52 53 47 52 53</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="130">5.2232 123.4017 -112.1321 -112.1978 5.9807 130.4469 123.6788 -118.1427 6.3235 88.6092 -28.4238 -147.6431 -154.0325 88.9345 -30.2848 -33.2464 -150.2794 90.5013 81.6544 -162.943 -42.2973 -97.9876 19.5274 140.7712 144.6648 -97.8202 23.4236 23.4612 140.9762 -97.78 -63.3601 -177.7778 60.7259 -39.3022 77.5341 -164.3995 138.8366 -53.3507 17.06 -175.1273 -102.2431 65.5695 42.6426 -73.3703 164.1013 -59.0026 60.7094 178.1684 63.2642 -177.0238 -59.5648 -174.9274 -55.2155 62.2435 -176.4081 -2.5952 4.5651 178.3781 172.1152 2.649 -8.8249 -178.291 6.1962 -172.6579 8.1102 177.5325 -171.1363 -1.7139 -179.11 -2.6996 0.047 176.4573 -0.5834 178.1177 -172.3942 6.3068 1.5921 -174.837 173.9771 -2.4519 -14.0207 -173.7918 167.2095 7.4384 -19.5615 -160.1371 25.4602 -174.9096 166.4413 -33.9285 74.7814 -165.3325 -66.9106 52.9755 67.8717 -54.2824 -172.5454 34.644 -97.4669 149.2477 165.7513 -80.6261 51.6504 174.4007 -66.4544 55.4795 -56.3335 74.9708 -170.3783 -170.1142 77.7225 -55.1554 65.0525 -175.8453 -56.9208 138.9079 18.3424 -104.1327 -45.3465 -165.912 71.613 177.8349 -59.66 57.2299 -61.4724 61.0327 177.9225 57.7861 -179.7088 -62.8189</array>
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</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">726</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">726</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1226</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">726</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3933.9225616104</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 80 out of a maximum of 296</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="156">0.00104 0.00197 0.00292 0.00406 0.00455 0.00598 0.00652 0.00734 0.00790 0.00899 0.00987 0.01144 0.01250 0.01389 0.01523 0.01587 0.01682 0.01770 0.01882 0.02003 0.02026 0.02151 0.02424 0.02629 0.02922 0.03006 0.03640 0.03695 0.03808 0.03917 0.04079 0.04408 0.04802 0.05191 0.05201 0.05323 0.05564 0.05591 0.05843 0.05991 0.06016 0.06107 0.06369 0.06810 0.07402 0.08245 0.08477 0.08861 0.10121 0.10151 0.10561 0.10584 0.10812 0.11609 0.13001 0.13945 0.14028 0.15045 0.15107 0.15253 0.15791 0.15884 0.15902 0.15961 0.15982 0.15996 0.16005 0.16010 0.16014 0.16083 0.16214 0.16267 0.16415 0.16621 0.16707 0.17176 0.17978 0.18495 0.19227 0.19675 0.19931 0.20623 0.20968 0.21211 0.23218 0.23616 0.23652 0.23729 0.24364 0.24670 0.24792 0.25229 0.25251 0.25542 0.25955 0.26465 0.26727 0.27759 0.28643 0.28867 0.29962 0.30795 0.31838 0.32360 0.33383 0.33922 0.34115 0.34157 0.34207 0.34307 0.34350 0.34405 0.34470 0.34482 0.34499 0.34579 0.34847 0.34851 0.34894 0.35364 0.36035 0.37036 0.38205 0.39223 0.39583 0.39854 0.40119 0.40535 0.41547 0.41936 0.42436 0.43553 0.43767 0.43900 0.44121 0.44440 0.44887 0.45352 0.45616 0.45974 0.46269 0.46631 0.47137 0.47411 0.49503 0.50828 0.51640 0.52197 0.56360 0.63445 0.66768 0.70662 0.71621 0.73298 0.73520 0.78497</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda">-1.68718434e-06</scalar>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="286">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 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 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</array>
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</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
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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">-7.609661e-08</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
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<array dataType="xsd:double" dictRef="cc:distance" size="56">1.5431 1.524 1.0982 1.4175 1.543 1.095 1.413 1.0924 1.4269 1.4423 1.1004 1.4267 1.5109 1.3964 1.3661 1.3531 1.0822 1.3928 1.3645 1.4185 1.4367 1.3887 1.2481 1.3157 1.3748 1.3496 1.0177 1.0951 1.0929 1.4299 1.6311 1.51 1.5104 1.6269 1.4347 1.0897 1.0929 1.0943 0.9793 1.6355 1.5157 1.5069 1.6178 1.437 1.0938 1.0892 1.0932 1.0112 1.0117 1.4902 1.024 1.0243 1.4978 1.0367 1.0893 1.0918</array>
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<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="100">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</array>
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</module>
</module>
<module dictRef="cc:calculation" id="calculation">
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<bondArray/>
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<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1275484 0.0726927 0.0543663</array>
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<module cmlx:templateRef="l601.state">
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</module>
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</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">
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</atomArray>
<bondArray/>
<formula concise="C14H22N5O11P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">476.12422199999986</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/14C.5N.11O.2P.22H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;9;10;11;12;17;25;38;47;51;14;15;16;43;48;7;20;22;23;24;31;33;35;36;37;42;21;34;5;6;13;18;19;26;27;28;29;30;32;39;40;41;44;45;46;49;50;52;53;54/rA:54nC0C0C0C0H0H0O0C0C0C0C0C0H0N0N0N0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0O0N0H0H0H0C0N0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.36,-1.0937,-.2023;.205,-1.3022,.7995;-.5903,.0137,.6708;1.5373,.4197,-.1766;-.7583,.4347,1.6646;2.083,.7038,.7358;.1962,.9034,-.1203;-3.0569,.3846,.5116;-2.1234,-.7868,-1.1604;-4.0586,.0491,-.4017;-5.3908,.4307,-.0988;-4.4318,1.4656,1.903;-1.313,-1.2521,-1.7064;-1.8818,-.1335,.0457;-3.1949,1.0902,1.6578;-5.4898,1.1557,1.0816;2.2179,.9679,-1.4091;3.2224,.5388,-1.4867;1.6389,.7017,-2.297;2.2869,2.3961,-1.4001;3.2047,3.1469,-.2802;4.4427,2.3288,-.0004;2.3571,3.5792,.8928;3.556,4.4384,-1.2051;4.1061,5.5812,-.5346;4.3674,6.3021,-1.3088;3.3679,6.0186,.1424;5.0062,5.3068,.024;1.045,-1.416,-1.2038;-.4086,-2.1728,.5451;.6713,-1.3923,2.1303;1.1373,-2.2508,2.2005;2.5732,-1.7294,.163;2.5879,-3.3637,.2255;1.9001,-3.8087,1.5007;2.104,-3.9468,-1.077;4.1939,-3.4907,.3731;4.7166,-4.8042,.6307;4.4344,-5.4929,-.1707;5.8009,-4.7062,.662;4.3519,-5.177,1.5914;-6.4169,.1723,-.7606;-4.7286,2.1505,3.0275;-3.9495,2.5395,3.5415;-5.6137,2.6359,3.0946;-6.4245,1.4566,1.349;-3.4493,-.6951,-1.469;-5.3397,-2.0054,-2.3133;-5.8175,-2.3625,-3.1456;-5.0893,-2.8028,-1.7211;-4.1258,-1.2135,-2.6914;-3.4645,-1.8615,-3.2652;-4.4821,-.4039,-3.3314;-5.9928,-1.3937,-1.79;</scalar>
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<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1246496 0.0748439 0.0546485</array>
</module>
</module>
<module cmlx:templateRef="l401"/>
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<list cmlx:templateRef="force">
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</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.077556381</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013067981</scalar>
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</module>
<module cmlx:templateRef="l50X">
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</module>
</module>
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<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT390747.100S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-03-29T20:42:58.000</scalar>
</property>
<property>
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<module cmlx:templateRef="l601.popanal">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="54">C C C C H H O C C C C C H N N N C H H O P O O O C H H H H H O H O P O O O C H H H O N H H H C N H H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="54">-0.293304 -0.084164 -0.369637 -0.298209 0.210955 0.210140 -0.287761 -0.334011 0.072167 0.203158 0.536105 0.573865 0.247865 0.053530 -0.442422 -0.543121 0.155373 0.204244 0.196282 -0.738906 2.118519 -0.968278 -0.983214 -0.750429 -0.304389 0.186514 0.184726 0.181435 0.223502 0.224361 -0.612293 0.461501 -0.807008 2.244531 -1.021528 -0.938451 -0.733479 -0.285772 0.186001 0.190976 0.187712 -0.728724 -0.643551 0.384212 0.380794 0.415761 0.127218 -0.718285 0.453980 0.456741 -0.333997 0.235794 0.246238 0.466735</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">-45.2058 -5.9382 -8.4534</array>
<scalar dataType="xsd:double" dictRef="x:dipole">46.3711</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-157.0431 -254.4573 -183.0113</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.0618 15.5937 34.9756</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">41.1274 -56.2867 15.1593 4.0618 15.5937 34.9756</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-827.4922 101.1934 -72.4038 -264.8698 -199.2762 -57.8046 -245.5634 -4.3485 -4.9265 -214.4570</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12670.2924 -8328.3813 -1813.2202 -176.7063 221.2053 267.6961 84.4169 278.4433 376.2010 -2655.4137 -1795.6632 -1722.6678 984.7431 116.2293 69.4978</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:virtualorbs">
<array dataType="xsd:string" delimiter="|" size="594">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
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<property dictRef="cc:occupiedorbs">
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<list cmlx:templateRef="berny">
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<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
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<array dataType="xsd:string" dictRef="g:symbol" size="100">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</array>
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<array dataType="xsd:integer" dictRef="g:atom3" size="100">4 29 33 29 33 33 3 30 31 30 31 31 5 7 14 7 14 14 6 7 17 7 17 17 4 14 15 15 14 47 47 11 47 47 16 42 42 16 43 43 8 9 9 12 12 46 46 18 19 20 19 20 20 21 22 23 24 23 24 24 25 26 27 28 27 28 28 32 34 35 36 37 36 37 37 38 39 40 41 40 41 41 44 45 45 10 51 51 50 51 54 51 54 54 48 52 53 52 53 53</array>
<array dataType="xsd:double" dictRef="cc:angle" size="100">102.139 109.7314 114.3727 109.8917 109.9686 110.4196 102.498 112.0866 111.9048 111.7007 107.6413 110.6759 109.3958 107.0894 114.2482 110.4146 107.2134 108.4804 109.1517 103.181 113.5094 110.2366 111.0533 109.4294 109.1867 107.6289 127.3114 125.0597 120.5776 129.9737 109.4398 117.9964 107.8246 134.1253 112.8849 127.1 120.0118 123.2164 120.4509 116.2929 125.71 125.3414 108.9085 113.739 124.795 116.309 118.8869 109.2043 109.6171 112.2728 109.4481 110.3334 105.8959 119.4228 109.823 110.4381 95.5407 118.1201 111.001 109.6027 116.705 106.6715 110.4512 110.7467 109.7123 109.3426 109.858 106.2839 117.7577 108.7511 110.5305 95.2152 117.8958 110.5312 111.5482 116.691 110.5063 106.5573 110.3686 109.5454 110.0678 109.7306 116.6995 119.4147 117.1155 106.1958 127.103 126.6613 108.2109 110.9376 108.7907 111.0625 108.7575 109.0267 110.165 111.3106 111.7817 108.0863 105.9964 109.2991</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="100">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="130">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="130">4 4 4 29 29 29 33 33 33 2 2 2 29 29 29 33 33 33 2 4 29 1 1 1 30 30 30 31 31 31 1 3 30 2 5 14 2 2 5 5 7 7 1 6 17 1 1 1 6 6 6 7 7 7 14 14 15 15 10 10 15 15 10 14 13 13 47 47 13 13 14 14 8 8 47 47 8 8 11 11 10 10 42 42 16 43 15 15 43 43 15 15 16 16 4 18 19 17 17 17 20 22 23 21 21 21 1 1 1 33 35 36 34 34 34 9 9 9 10 10 10 49 49 49 50 50 50 54 54 54</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="130">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 17 17 17 20 20 20 21 21 21 24 24 24 33 33 33 34 34 34 37 37 37 47 47 47 47 47 47 48 48 48 48 48 48 48 48 48</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="130">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 33 33 33 3 3 3 3 3 3 3 3 3 31 31 31 7 7 7 14 14 14 14 14 14 7 7 7 17 17 17 17 17 17 17 17 17 10 10 10 10 14 14 14 14 15 15 14 14 14 14 47 47 47 47 11 11 11 11 47 47 47 47 16 16 16 16 15 15 16 16 16 16 43 43 43 43 20 20 20 21 21 21 24 24 24 25 25 25 34 34 34 37 37 37 38 38 38 51 51 51 51 51 51 51 51 51 51 51 51 51 51 51</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="130">3 30 31 3 30 31 3 30 31 6 7 17 6 7 17 6 7 17 34 34 34 5 7 14 5 7 14 5 7 14 32 32 32 4 4 4 8 9 8 9 8 9 3 3 3 18 19 20 18 19 20 18 19 20 11 47 11 47 3 9 3 9 12 12 3 8 3 8 10 51 10 51 16 42 16 42 9 51 9 51 12 46 12 46 8 8 11 46 11 46 44 45 44 45 21 21 21 22 23 24 25 25 25 26 27 28 35 36 37 38 38 38 39 40 41 48 52 53 48 52 53 47 52 53 47 52 53 47 52 53</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="130">29.458 149.3702 -85.61 -87.0858 32.8264 157.8462 148.2048 -91.883 33.1368 77.4189 -39.8009 -158.1244 -166.1531 76.627 -41.6965 -44.4018 -161.6217 80.0548 64.636 178.8559 -59.7078 -129.1836 -9.506 110.6389 110.6361 -129.6863 -9.5413 -11.054 108.6237 -131.2314 -70.6034 177.519 55.1934 -16.1947 102.8269 -139.9586 132.3449 -50.2166 10.9555 -171.606 -108.2908 69.1477 35.4726 -80.9797 156.6067 -61.3799 58.5173 175.9168 62.0424 -178.0603 -60.6608 -176.0332 -56.136 61.2635 177.2008 -0.5059 -2.6751 179.6182 178.2504 0.4589 -1.8701 -179.6616 0.8704 -178.9852 0.9877 178.7893 -178.0358 -0.2341 -178.9851 -1.1733 -0.0823 177.7295 2.5291 -176.7953 179.4871 0.1627 0.3613 -177.4631 -176.8174 5.3582 -1.1197 179.9948 178.258 -0.6275 0.8232 178.4409 -0.6536 178.2054 -178.363 0.496 13.9166 164.2878 -168.3063 -17.9351 66.1592 -55.9043 -174.2459 35.5099 -96.4799 150.2003 165.2806 -81.0043 51.2662 174.5891 -66.237 55.6968 -76.9215 53.9777 169.3188 172.7845 60.5208 -72.7169 59.0059 177.9419 -62.9752 130.5752 10.6908 -111.851 -52.0446 -171.929 65.5292 179.635 -58.5477 58.5371 -59.9727 61.8446 178.9293 59.8492 -178.3335 -61.2488</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="130">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="156">0.00085 0.00112 0.00160 0.00212 0.00234 0.00282 0.00284 0.00298 0.00327 0.00376 0.00424 0.00479 0.00552 0.00620 0.00779 0.00878 0.00903 0.00920 0.01156 0.01182 0.01330 0.01488 0.01898 0.02102 0.02233 0.03211 0.03269 0.03762 0.03937 0.04105 0.04235 0.04375 0.04532 0.04698 0.04774 0.04940 0.04983 0.05390 0.05396 0.05612 0.05795 0.05968 0.06174 0.06830 0.07006 0.07597 0.08190 0.08414 0.08548 0.08550 0.08601 0.08610 0.10042 0.10450 0.11193 0.11334 0.11812 0.12064 0.12391 0.12452 0.12836 0.12877 0.13536 0.13875 0.14131 0.14365 0.14387 0.14651 0.15066 0.15740 0.15845 0.16316 0.16385 0.16599 0.17222 0.17428 0.17866 0.18016 0.18355 0.18621 0.19024 0.19116 0.19272 0.19298 0.20386 0.20557 0.20896 0.21188 0.21483 0.21819 0.22043 0.22635 0.22979 0.23680 0.24204 0.24871 0.25286 0.25733 0.26695 0.27016 0.27550 0.28193 0.29946 0.30576 0.30782 0.32017 0.32179 0.33390 0.33547 0.33691 0.34118 0.34214 0.34306 0.34355 0.34502 0.34573 0.34652 0.34747 0.35150 0.35258 0.35388 0.35618 0.35852 0.35903 0.36390 0.36697 0.37164 0.37401 0.37547 0.37575 0.38133 0.39424 0.40143 0.40819 0.41919 0.42590 0.42740 0.43796 0.44141 0.44391 0.45392 0.45549 0.47367 0.47956 0.48705 0.50267 0.50635 0.52030 0.52139 0.52518 0.54528 0.55254 0.58044 0.58078 0.63915 0.72138</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 78.83 degrees.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="3">0.01447217 0.00008173 0.00000000</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00003347 0.00000087 0.00000087</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="286">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 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 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</array>
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000126 0.000019 0.060428 0.014469</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-1.250749e-06</scalar>
</list>
</module>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">6-31+G(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">726</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">726</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">726</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1226</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">726</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">130</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">130</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3950.4571374574</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">0.1246496 0.0748439 0.0546485</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">-2330.50981785</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=1111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)</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   165 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">162 vectors produced by pass  0 Test12= 7.72D-14 1.00D-09 XBig12= 1.65D+02 4.07D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   162 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">162 vectors produced by pass  1 Test12= 7.72D-14 1.00D-09 XBig12= 1.71D+01 3.96D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">162 vectors produced by pass  2 Test12= 7.72D-14 1.00D-09 XBig12= 3.66D-01 5.68D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">162 vectors produced by pass  3 Test12= 7.72D-14 1.00D-09 XBig12= 3.82D-03 3.45D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">162 vectors produced by pass  4 Test12= 7.72D-14 1.00D-09 XBig12= 2.59D-05 2.47D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">162 vectors produced by pass  5 Test12= 7.72D-14 1.00D-09 XBig12= 1.59D-07 1.80D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">131 vectors produced by pass  6 Test12= 7.72D-14 1.00D-09 XBig12= 6.47D-10 1.15D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">28 vectors produced by pass  7 Test12= 7.72D-14 1.00D-09 XBig12= 2.27D-12 5.81D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 7.72D-14 1.00D-09 XBig12= 8.06D-15 6.13D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 3.20D-15</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1134 with   165 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      385.32 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">PT71411.100S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-03-29T21:57:50.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="130">-78.18798 -78.18032 -19.67418 -19.67184 -19.66745 -19.66512 -19.66211 -19.65115 -19.63876 -19.60749 -19.60459 -19.59941 -19.59833 -14.86080 -14.82840 -14.82818 -14.79035 -14.76998 -10.69220 -10.68383 -10.65255 -10.63768 -10.61698 -10.61281 -10.61080 -10.60870 -10.60469 -10.59214 -10.59139 -10.58937 -10.57108 -10.55791 -6.96841 -6.96072 -5.08691 -5.08612 -5.08433 -5.07912 -5.07848 -5.07671 -1.21402 -1.20271 -1.19531 -1.18595 -1.16064 -1.14799 -1.14520 -1.14010 -1.11407 -1.09501 -1.09376 -1.08558 -1.05706 -1.04932 -1.02334 -1.01270 -0.93986 -0.89180 -0.86808 -0.85551 -0.81569 -0.80067 -0.79327 -0.77640 -0.75597 -0.73890 -0.71103 -0.70333 -0.68064 -0.66456 -0.64732 -0.64712 -0.63560 -0.63130 -0.62387 -0.61441 -0.60088 -0.59950 -0.59506 -0.58276 -0.57542 -0.57318 -0.56566 -0.55657 -0.54975 -0.54680 -0.54227 -0.54114 -0.53642 -0.53217 -0.52692 -0.52013 -0.51540 -0.50851 -0.50462 -0.50283 -0.49296 -0.49229 -0.48382 -0.48079 -0.47498 -0.47074 -0.46457 -0.46060 -0.45193 -0.44284 -0.43453 -0.42920 -0.42723 -0.41539 -0.39608 -0.39330 -0.39063 -0.38944 -0.38633 -0.38358 -0.38069 -0.37669 -0.37019 -0.36818 -0.36681 -0.35911 -0.35779 -0.35332 -0.34777 -0.34537 -0.33954 -0.33441 -0.31770 -0.26055</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="594">0.00570 0.01002 0.01567 0.01685 0.02076 0.02354 0.02858 0.02921 0.03436 0.03588 0.03957 0.04381 0.04705 0.04906 0.05335 0.05439 0.05641 0.06362 0.06568 0.07111 0.07241 0.07412 0.07888 0.08325 0.08839 0.09013 0.09347 0.09561 0.09817 0.10308 0.10595 0.11171 0.11239 0.11414 0.11935 0.12035 0.12397 0.13020 0.13389 0.13578 0.13862 0.14219 0.14532 0.14977 0.15186 0.15436 0.15886 0.16129 0.16277 0.16482 0.16917 0.17093 0.17263 0.17533 0.17903 0.18025 0.18402 0.18555 0.18764 0.18962 0.19138 0.19535 0.19605 0.19900 0.20010 0.20496 0.20734 0.20974 0.21157 0.21330 0.21584 0.21748 0.21848 0.22408 0.22680 0.22778 0.22969 0.23089 0.23393 0.23564 0.23810 0.23988 0.24052 0.24282 0.24521 0.24696 0.24761 0.24950 0.25323 0.25714 0.25979 0.26049 0.26304 0.26450 0.26601 0.27066 0.27473 0.27584 0.27942 0.28055 0.28249 0.28600 0.28918 0.29287 0.29434 0.29638 0.29802 0.29891 0.30194 0.30472 0.30558 0.30854 0.31211 0.31304 0.31902 0.31913 0.32227 0.32508 0.32518 0.32749 0.32964 0.33345 0.33592 0.33865 0.33907 0.34139 0.34529 0.34856 0.34991 0.35131 0.35486 0.35979 0.36051 0.36315 0.36540 0.37201 0.37485 0.37558 0.37713 0.38130 0.38757 0.38935 0.39060 0.39364 0.39775 0.39817 0.40072 0.40453 0.40738 0.41273 0.41481 0.41834 0.42344 0.42392 0.42462 0.43029 0.43149 0.43487 0.44099 0.44739 0.45401 0.45855 0.45955 0.46202 0.46617 0.47235 0.47700 0.47862 0.48438 0.48913 0.49117 0.49568 0.49779 0.50897 0.51356 0.51894 0.53444 0.54221 0.54977 0.55610 0.56164 0.57593 0.58015 0.58398 0.62573 0.63217 0.64927 0.66832 0.67459 0.68249 0.69148 0.69683 0.70130 0.70380 0.71051 0.72355 0.73657 0.74253 0.75104 0.75717 0.75890 0.76192 0.77162 0.77246 0.77904 0.78639 0.78816 0.79545 0.80360 0.80869 0.81602 0.82670 0.82784 0.84268 0.84616 0.85799 0.86296 0.87264 0.87378 0.88490 0.89009 0.89727 0.90563 0.91256 0.92220 0.93095 0.93319 0.93791 0.94330 0.95610 0.95858 0.97343 0.98593 0.98950 0.99221 0.99651 0.99769 1.00181 1.01443 1.01695 1.02013 1.02580 1.02762 1.04041 1.04382 1.05332 1.06150 1.06578 1.06999 1.07733 1.08471 1.08847 1.09779 1.10073 1.11029 1.11530 1.11937 1.12996 1.13551 1.14723 1.14958 1.15168 1.15743 1.16469 1.16679 1.17191 1.17407 1.17547 1.18352 1.18658 1.19396 1.20517 1.21100 1.22302 1.22852 1.23769 1.24329 1.24853 1.25421 1.26988 1.27849 1.28584 1.28795 1.29136 1.29887 1.30791 1.31204 1.31328 1.31932 1.32619 1.32928 1.33247 1.33920 1.34294 1.35148 1.35706 1.36347 1.36659 1.37303 1.37649 1.38339 1.38768 1.39296 1.39454 1.39582 1.39846 1.41675 1.42179 1.42337 1.42780 1.43336 1.43795 1.44148 1.44396 1.44695 1.45214 1.45820 1.46552 1.46689 1.47099 1.47760 1.49016 1.49113 1.49980 1.50815 1.51794 1.52178 1.52757 1.52817 1.54066 1.54472 1.55898 1.56256 1.57358 1.57895 1.59025 1.60354 1.61545 1.61655 1.62528 1.64075 1.65000 1.65168 1.65422 1.66706 1.67469 1.68019 1.68560 1.69025 1.70778 1.71500 1.72338 1.72996 1.74018 1.74469 1.76132 1.76618 1.77474 1.78345 1.78410 1.79741 1.80521 1.81787 1.82836 1.83306 1.84340 1.84798 1.85144 1.85454 1.86330 1.86378 1.87547 1.88183 1.89085 1.89705 1.90045 1.90493 1.91153 1.91669 1.92562 1.93063 1.93609 1.94129 1.94460 1.95084 1.96224 1.96715 1.97258 1.97635 1.98104 1.98295 1.99357 2.00119 2.00349 2.00704 2.01054 2.01618 2.02192 2.02640 2.03173 2.03639 2.04214 2.05384 2.06395 2.07051 2.07971 2.08346 2.08762 2.09141 2.09295 2.09603 2.10066 2.11259 2.11706 2.12881 2.13670 2.13786 2.14175 2.14279 2.14962 2.16108 2.16814 2.17330 2.17675 2.18367 2.19267 2.19518 2.20096 2.20894 2.21516 2.21922 2.22171 2.22988 2.24373 2.25769 2.26846 2.28784 2.28931 2.29460 2.29758 2.30686 2.31565 2.32304 2.33155 2.33465 2.34240 2.35441 2.35583 2.36970 2.38038 2.38946 2.40271 2.41145 2.42508 2.43392 2.43748 2.45149 2.46362 2.47114 2.48224 2.48440 2.50691 2.51967 2.52523 2.53616 2.54073 2.54934 2.55061 2.56520 2.56933 2.58297 2.58661 2.59516 2.60646 2.61926 2.62174 2.62496 2.63027 2.63707 2.65167 2.65685 2.66048 2.66934 2.67711 2.68414 2.68795 2.69345 2.69848 2.71023 2.72482 2.72619 2.73720 2.74914 2.76880 2.77081 2.78147 2.78583 2.78922 2.80444 2.82324 2.83421 2.84265 2.85443 2.86476 2.86866 2.87605 2.88276 2.89514 2.89581 2.89748 2.90915 2.91166 2.91817 2.92451 2.93681 2.94488 2.95640 2.96201 2.97256 2.97799 2.98734 2.99964 3.00811 3.01087 3.01954 3.01986 3.03293 3.05293 3.07171 3.08285 3.09023 3.13358 3.14377 3.16480 3.17727 3.21141 3.24400 3.25059 3.25229 3.29268 3.30626 3.31511 3.34466 3.36371 3.39133 3.39551 3.40370 3.43000 3.43094 3.43378 3.44661 3.44778 3.46481 3.47531 3.49489 3.51584 3.54497 3.55986 3.62625 3.64133 3.64929 3.65472 3.65890 3.69831 4.20854 4.22326 4.26383 4.27400 4.28454 4.30604 4.33268 4.34446 4.39119 4.41835 4.43033 4.46513 4.48597 4.50943 4.52746 4.56182 4.57533 4.59917 4.61979 4.63173 4.66213 4.67280 4.67633 4.74841 4.79019 4.81160 4.82015 4.93139 5.00965 5.03006</array>
<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<module cmlx:templateRef="mulliken">
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="54">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="54">C C C C H H O C C C C C H N N N C H H O P O O O C H H H H H O H O P O O O C H H H O N H H H C N H H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="54">-0.293304 -0.084164 -0.369637 -0.298209 0.210955 0.210140 -0.287761 -0.334011 0.072167 0.203158 0.536105 0.573865 0.247865 0.053530 -0.442422 -0.543121 0.155373 0.204244 0.196282 -0.738906 2.118519 -0.968278 -0.983214 -0.750429 -0.304389 0.186514 0.184726 0.181435 0.223502 0.224361 -0.612293 0.461501 -0.807008 2.244531 -1.021528 -0.938451 -0.733479 -0.285772 0.186001 0.190976 0.187712 -0.728724 -0.643551 0.384212 0.380794 0.415761 0.127218 -0.718285 0.453980 0.456741 -0.333997 0.235794 0.246238 0.466735</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
</module>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 7 8 9 10 11 12 14 15 16 17 20 21 22 23 24 25 31 33 34 35 36 37 38 42 43 47 48 51</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="32">C C C C O C C C C C N N N C O P O O O C O O P O O O C O N C N C</array>
<array dataType="xsd:double" dictRef="x:charge" size="32">-0.069803 0.140197 -0.158682 -0.088068 -0.287761 -0.334011 0.320032 0.203158 0.536105 0.573865 0.053530 -0.442422 -0.127360 0.555899 -0.738906 2.118519 -0.968278 -0.983214 -0.750429 0.248285 -0.150792 -0.807008 2.244531 -1.021528 -0.938451 -0.733479 0.278918 -0.728724 0.121454 0.127218 0.659171 0.148035</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">432.108 -23.513 343.499 1.379 49.795 380.344</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">351.496 -16.502 282.216 4.053 35.430 317.152</array>
</module>
</property>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
<array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-6.5136 -4.2358 0.0009 0.0011 0.0013 4.6442 9.9488 12.8519 17.6595</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
<array dataType="xsd:integer" dictRef="x:serial" size="156">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156</array>
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