<?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-2-46</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">20-Jan-2025</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">48</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">48</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">120</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">120</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">654</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:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H19N3O12P2)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H19N3O12P2)]</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="-2" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-3.13609" y3="0.74391" z3="-0.14045"/>
<atom elementType="C" id="a2" x3="-1.61423" y3="0.74391" z3="-0.14045"/>
<atom elementType="C" id="a3" x3="-1.14546" y3="2.19177" z3="-0.14045"/>
<atom elementType="C" id="a4" x3="-3.60529" y3="2.18823" z3="-0.24404"/>
<atom elementType="H" id="a5" x3="-0.48597" y3="2.35883" z3="-0.96632"/>
<atom elementType="H" id="a6" x3="-4.21704" y3="2.33585" z3="-1.16924"/>
<atom elementType="O" id="a7" x3="-2.3732" y3="3.08134" z3="-0.27363"/>
<atom elementType="C" id="a8" x3="-4.5031" y3="2.54852" z3="0.95418"/>
<atom elementType="H" id="a9" x3="-5.52477" y3="2.34813" z3="0.70732"/>
<atom elementType="H" id="a10" x3="-4.21916" y3="1.96083" z3="1.80206"/>
<atom elementType="O" id="a11" x3="-4.35086" y3="3.93632" z3="1.26359"/>
<atom elementType="P" id="a12" x3="-5.18971" y3="4.8746" z3="0.10598"/>
<atom elementType="O" id="a13" x3="-6.82425" y3="4.37602" z3="0.04433"/>
<atom elementType="O" id="a14" x3="-4.47028" y3="4.66094" z3="-1.43053"/>
<atom elementType="O" id="a15" x3="-5.11347" y3="6.52512" z3="0.54653"/>
<atom elementType="C" id="a16" x3="-5.69595" y3="7.32262" z3="-0.48768"/>
<atom elementType="H" id="a17" x3="-5.80427" y3="8.32983" z3="-0.14316"/>
<atom elementType="H" id="a18" x3="-5.06247" y3="7.30676" z3="-1.34986"/>
<atom elementType="H" id="a19" x3="-6.65696" y3="6.92801" z3="-0.74388"/>
<atom elementType="H" id="a20" x3="-3.50909" y3="0.29414" z3="0.75592"/>
<atom elementType="H" id="a21" x3="-1.25225" y3="0.24622" z3="0.73487"/>
<atom elementType="O" id="a22" x3="-1.13046" y3="0.07878" z3="-1.31026"/>
<atom elementType="H" id="a23" x3="-1.22035" y3="-0.87055" z3="-1.1994"/>
<atom elementType="O" id="a24" x3="-3.63704" y3="-0.02605" z3="-1.23639"/>
<atom elementType="P" id="a25" x3="-4.42118" y3="-1.42401" z3="-0.64063"/>
<atom elementType="O" id="a26" x3="-3.88106" y3="-1.74656" z3="0.94945"/>
<atom elementType="O" id="a27" x3="-6.11175" y3="-1.16728" z3="-0.62728"/>
<atom elementType="O" id="a28" x3="-4.05488" y3="-2.75614" z3="-1.64827"/>
<atom elementType="C" id="a29" x3="-5.06379" y3="-3.75861" z3="-1.49981"/>
<atom elementType="H" id="a30" x3="-5.95098" y3="-3.45042" z3="-2.01246"/>
<atom elementType="H" id="a31" x3="-4.71414" y3="-4.68076" z3="-1.91487"/>
<atom elementType="H" id="a32" x3="-5.28118" y3="-3.89476" z3="-0.46101"/>
<atom elementType="N" id="a33" x3="-0.44987" y3="2.48942" z3="1.1199"/>
<atom elementType="C" id="a34" x3="0.83627" y3="2.13827" z3="1.32372"/>
<atom elementType="C" id="a35" x3="-1.06197" y3="3.12899" z3="2.13737"/>
<atom elementType="C" id="a36" x3="-0.39018" y3="3.41645" z3="3.35446"/>
<atom elementType="H" id="a37" x3="-2.11378" y3="3.41996" z3="1.97966"/>
<atom elementType="C" id="a38" x3="0.89595" y3="3.06533" z3="3.55831"/>
<atom elementType="N" id="a39" x3="1.56457" y3="3.28659" z3="4.84862"/>
<atom elementType="H" id="a40" x3="2.36138" y3="3.65928" z3="4.87309"/>
<atom elementType="N" id="a41" x3="1.50804" y3="2.42574" z3="2.54079"/>
<atom elementType="O" id="a42" x3="1.39644" y3="1.56161" z3="0.41313"/>
<atom elementType="C" id="a43" x3="-1.10041" y3="4.1475" z3="4.5089"/>
<atom elementType="H" id="a44" x3="-0.76743" y3="5.16369" z3="4.54603"/>
<atom elementType="H" id="a45" x3="-2.15809" y3="4.12437" z3="4.34864"/>
<atom elementType="H" id="a46" x3="1.11395" y3="3.01359" z3="5.69857"/>
<atom elementType="O" id="a47" x3="-0.79138" y3="3.49915" z3="5.74545"/>
<atom elementType="H" id="a48" x3="-1.02133" y3="4.07721" z3="6.47659"/>
</atomArray>
<bondArray/>
<formula concise="C12H19N3O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">440.08882199999994</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">-2</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/12C.3N.12O.2P.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;34;35;36;38;43;33;39;41;7;11;13;14;15;22;24;26;27;28;42;47;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;37;40;44;45;46;48/rA:48nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0H0N0O0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1361,.7439,-.1404;-1.6142,.7439,-.1404;-1.1455,2.1918,-.1404;-3.6053,2.1882,-.244;-.486,2.3588,-.9663;-4.217,2.3359,-1.1692;-2.3732,3.0813,-.2736;-4.5031,2.5485,.9542;-5.5248,2.3481,.7073;-4.2192,1.9608,1.8021;-4.3509,3.9363,1.2636;-5.1897,4.8746,.106;-6.8243,4.376,.0443;-4.4703,4.6609,-1.4305;-5.1135,6.5251,.5465;-5.6959,7.3226,-.4877;-5.8043,8.3298,-.1432;-5.0625,7.3068,-1.3499;-6.657,6.928,-.7439;-3.5091,.2941,.7559;-1.2523,.2462,.7349;-1.1305,.0788,-1.3103;-1.2204,-.8706,-1.1994;-3.637,-.0261,-1.2364;-4.4212,-1.424,-.6406;-3.8811,-1.7466,.9495;-6.1117,-1.1673,-.6273;-4.0549,-2.7561,-1.6483;-5.0638,-3.7586,-1.4998;-5.951,-3.4504,-2.0125;-4.7141,-4.6808,-1.9149;-5.2812,-3.8948,-.461;-.4499,2.4894,1.1199;.8363,2.1383,1.3237;-1.062,3.129,2.1374;-.3902,3.4165,3.3545;-2.1138,3.42,1.9797;.896,3.0653,3.5583;1.5646,3.2866,4.8486;2.3614,3.6593,4.8731;1.508,2.4257,2.5408;1.3964,1.5616,.4131;-1.1004,4.1475,4.5089;-.7674,5.1637,4.546;-2.1581,4.1244,4.3486;1.1139,3.0136,5.6986;-.7914,3.4992,5.7454;-1.0213,4.0772,6.4766;</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=51C.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=51C.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="49">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 11 12 12 12 15 16 16 16 22 24 25 25 25 28 29 29 29 33 33 34 34 35 35 36 36 38 38 39 39 43 43 43 47</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="49">2 4 20 24 3 21 22 5 7 33 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 25 26 27 28 29 30 31 32 34 35 41 42 36 37 38 43 39 41 40 46 44 45 47 48</array>
<array dataType="xsd:double" dictRef="cc:distance" size="49">1.5219 1.5222 1.07 1.43 1.5219 1.07 1.43 1.07 1.522 1.47 1.1189 1.522 1.54 1.07 1.07 1.43 1.71 1.71 1.71 1.71 1.43 1.07 1.07 1.07 0.96 1.71 1.71 1.71 1.71 1.43 1.07 1.07 1.07 1.3487 1.3487 1.4196 1.2147 1.4196 1.1027 1.3487 1.54 1.47 1.3487 0.88 1.0 1.07 1.07 1.43 0.96</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">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="86">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="86">2 2 2 4 4 20 1 1 1 3 3 21 2 2 2 5 5 7 1 1 1 6 6 7 3 4 4 4 9 9 10 8 11 11 11 13 13 14 12 15 15 15 17 17 18 2 1 24 24 24 26 26 27 25 28 28 28 30 30 31 3 3 34 33 33 41 33 33 36 35 35 38 36 36 39 38 38 40 34 36 36 36 44 44 45 43</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="86">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 8 8 8 11 12 12 12 12 12 12 15 16 16 16 16 16 16 22 24 25 25 25 25 25 25 28 29 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 39 39 39 41 43 43 43 43 43 43 47</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="86">4 20 24 20 24 24 3 21 22 21 22 22 5 7 33 7 33 33 6 7 8 7 8 8 4 9 10 11 10 11 11 12 13 14 15 14 15 15 16 17 18 19 18 19 19 23 25 26 27 28 27 28 28 29 30 31 32 31 32 32 34 35 35 41 42 42 36 37 37 38 43 43 39 41 41 40 46 46 38 44 45 47 45 47 47 48</array>
<array dataType="xsd:double" dictRef="cc:angle" size="86">107.9539 110.4015 110.5067 110.3901 110.5339 107.0727 107.9403 109.7736 109.7736 109.7736 109.7736 109.7804 109.7787 107.9138 109.7787 109.7787 109.7858 109.7787 110.4863 107.9735 110.411 110.431 107.0824 110.474 107.9592 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.5 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.5 109.5 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 121.8762 121.8762 116.2476 121.8777 116.749 121.3733 121.8742 116.7536 121.3722 121.8802 121.3716 116.7483 121.8186 116.2445 121.8139 120.0 120.0 120.0 121.8759 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.5</array>
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</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="108">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="108">4 4 4 20 20 20 24 24 24 2 2 2 20 20 20 24 24 24 2 4 20 1 1 1 21 21 21 22 22 22 1 3 21 2 5 33 2 2 5 5 7 7 1 6 8 1 1 1 6 6 6 7 7 7 4 9 10 8 8 8 11 13 14 12 12 12 1 1 1 24 26 27 25 25 25 3 3 35 35 3 3 34 34 33 42 33 33 37 37 35 35 43 43 35 35 35 38 38 38 36 36 41 41 36 39 36 44 45</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="108">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 11 11 11 12 12 12 15 15 15 24 24 24 25 25 25 28 28 28 33 33 33 33 33 33 33 33 34 34 35 35 35 35 36 36 36 36 36 36 36 36 36 36 38 38 38 38 38 38 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="108">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 24 24 24 3 3 3 3 3 3 3 3 3 22 22 22 7 7 7 33 33 33 33 33 33 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 12 12 12 15 15 15 16 16 16 25 25 25 28 28 28 29 29 29 34 34 34 34 35 35 35 35 41 41 36 36 36 36 38 38 38 38 43 43 43 43 43 43 39 39 39 39 41 41 47 47 47</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="108">3 21 22 3 21 22 3 21 22 6 7 8 6 7 8 6 7 8 25 25 25 5 7 33 5 7 33 5 7 33 23 23 23 4 4 4 34 35 34 35 34 35 3 3 3 9 10 11 9 10 11 9 10 11 12 12 12 13 14 15 16 16 16 17 18 19 26 27 28 29 29 29 30 31 32 41 42 41 42 36 37 36 37 38 38 38 43 38 43 39 41 39 41 44 45 47 44 45 47 40 46 40 46 34 34 48 48 48</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="108">4.1024 123.724 -115.5192 -116.6461 2.9755 123.7323 125.0901 -115.2883 5.4685 119.5013 -1.3604 -122.2296 -119.7431 119.3952 -1.474 -1.4694 -122.3312 116.7997 112.7637 -127.7953 -7.5149 -124.8918 -5.2768 114.3382 115.4866 -124.8984 -5.2834 -5.2702 114.3448 -126.0402 -76.5338 164.9715 44.2189 4.4355 124.0505 -115.1795 80.4437 -99.5563 -40.3221 139.6779 -161.0878 18.9122 -1.9007 -122.7969 118.9291 -91.042 28.958 148.958 29.2905 149.2905 -90.7095 149.5921 -90.4079 29.5921 75.4265 -44.5735 -164.5735 55.4675 -64.5325 175.4675 174.1846 -65.8154 54.1847 170.1926 -69.8074 50.1926 -20.3977 99.6023 -140.3977 -157.5773 82.4227 -37.5773 74.9385 -165.0615 -45.0615 179.997 -0.003 -0.003 179.997 -179.9976 0.0 0.0024 -180.0 0.0031 -179.9968 -0.0018 179.9987 -179.9994 0.0011 -176.0345 0.0017 3.9651 -179.9988 -104.0778 15.9222 135.9222 75.9227 -164.0773 -44.0773 -132.1458 47.8542 52.0383 -127.9617 -0.0023 176.0341 164.3953 44.3954 -75.6047</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">654</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">654</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1109</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">654</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3471.4446924196</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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 83 out of a maximum of 253</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="138">0.00127 0.00157 0.00178 0.00261 0.00284 0.00342 0.00430 0.00487 0.00561 0.00682 0.00959 0.01000 0.01150 0.01323 0.01367 0.01422 0.01551 0.01711 0.01857 0.01986 0.02451 0.02598 0.02700 0.03426 0.03714 0.03773 0.04435 0.05295 0.05538 0.05613 0.05821 0.05937 0.06025 0.06462 0.06732 0.06850 0.07254 0.07369 0.07863 0.07904 0.08284 0.10059 0.10176 0.10227 0.10575 0.10617 0.11313 0.11528 0.13184 0.13979 0.14028 0.15074 0.15269 0.15631 0.15792 0.15896 0.15970 0.15992 0.15999 0.16034 0.16122 0.16237 0.16278 0.16506 0.17273 0.17456 0.17659 0.17734 0.18555 0.19559 0.19869 0.20945 0.21498 0.21864 0.22804 0.23086 0.23572 0.24091 0.24535 0.24868 0.24973 0.25201 0.25685 0.26078 0.26506 0.26940 0.27349 0.28017 0.28400 0.29368 0.30143 0.30503 0.31488 0.31810 0.32135 0.32808 0.33684 0.34521 0.35308 0.35504 0.36549 0.36814 0.37134 0.37151 0.37193 0.37221 0.37224 0.37228 0.37235 0.37241 0.37272 0.37276 0.37347 0.37500 0.37700 0.37906 0.39643 0.40260 0.40667 0.41176 0.41322 0.41554 0.42497 0.43413 0.44670 0.46911 0.47117 0.48045 0.50239 0.53538 0.55712 0.55906 0.56000 0.57237 0.57675 0.64842 0.71442 0.97519</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda">-1.86178115e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="243">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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</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">-2.422161e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
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<array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
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</molecule>
</module>
<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.stoich">
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<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
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<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
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</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</atom>
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</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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<bondArray/>
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<property dictRef="cml:molmass">
<scalar units="unit:dalton">440.08882199999994</scalar>
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;34;35;36;38;43;33;39;41;7;11;13;14;15;22;24;26;27;28;42;47;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;37;40;44;45;46;48/rA:48nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0H0N0O0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5146,-.5629,-.188;-.7009,-1.5846,-.969;.4898,-.8639,-1.5846;-.8839,.8051,-.4062;.5041,-1.0265,-2.6421;-1.6156,1.5015,-.8875;.3387,.6224,-1.2941;-.4819,1.4324,.9417;-1.2918,2.023,1.3159;-.253,.6564,1.642;.6678,2.2624,.7571;.2022,3.7218,-.0027;-1.0288,4.4746,.9149;-.3829,3.3851,-1.5738;1.5528,4.7652,-.109;1.1997,5.9279,-.8629;1.982,6.6538,-.7864;1.0618,5.659,-1.8894;.291,6.3407,-.4771;-1.5212,-.8086,.8534;-.3569,-2.3539,-.3096;-1.5068,-2.1574,-2.0021;-2.1112,-2.7975,-1.6193;-2.8752,-.5639,-.6282;-3.8798,-1.1531,.6239;-2.9403,-2.0559,1.7314;-4.6099,.1629,1.4359;-5.0938,-2.1556,-.0434;-6.2038,-2.224,.8555;-6.7554,-1.3082,.8115;-6.84,-3.0374,.5754;-5.8465,-2.3776,1.8524;1.7367,-1.3633,-.9875;2.3067,-2.5176,-1.3897;2.375,-.693,-.0065;3.5792,-1.1754,.5701;1.9162,.2519,.3288;4.1492,-2.3296,.1679;5.3484,-2.8713,.8232;6.0296,-3.1445,.3378;3.5109,-2.9999,-.8131;1.7393,-3.1288,-2.2729;4.2985,-.4004,1.6898;5.1564,.0955,1.286;3.6312,.3243,2.1075;5.3899,-2.9295,1.8207;4.7117,-1.3122,2.711;5.3595,-.8867,3.2775;</scalar>
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<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l601.state">
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<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="1">
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3.826086 4.108325 5.973705 1.097670 0.000000 5.335837 5.726121 4.928361 5.173866 5.720068 6.226639 4.635742 4.730488 5.447683 3.703673 5.192468 6.721156 7.637412 7.306234 6.690746 8.036974 8.109245 8.704980 8.495572 4.569663 5.813926 7.045158 7.624842 6.553208 7.435328 8.222944 6.856490 8.546690 9.792910 9.737025 10.447185 10.309810 3.935200 4.769154 2.578429 2.125241 2.371763 3.454213 3.958422 4.968104 4.554635 5.979698 1.094815 1.777610 0.000000 7.072298 6.776045 6.105651 7.437693 6.604031 8.455932 6.623602 7.593889 8.309236 6.701492 8.283266 9.894685 10.555942 10.522742 10.072398 11.422299 11.549631 12.134983 11.731995 6.315096 6.329069 8.057171 8.552979 8.317210 8.661007 9.034050 7.830269 10.095589 11.078032 10.796652 11.950845 11.407712 4.635792 4.355732 3.926594 2.592667 4.700883 2.043964 1.011428 1.739610 3.204121 5.461313 2.524848 2.416037 3.616253 0.000000 6.138545 6.357893 5.851872 6.451788 6.649163 7.543243 5.984720 6.220259 6.777172 5.195096 6.973215 8.497386 9.241644 9.242744 8.372152 9.644640 9.631556 10.424979 9.989784 5.198282 6.076775 7.755885 8.184016 7.265017 7.730734 8.465554 6.811787 8.952453 10.010513 9.733641 10.751618 10.529705 4.595474 4.946378 3.448927 2.381807 3.749462 3.032392 2.969852 3.867382 4.284977 6.158013 1.430877 2.072860 2.087088 2.307738 0.000000 6.939242 7.252132 6.709247 7.164904 7.506490 8.257424 6.726921 6.775538 7.302557 5.708980 7.433660 8.911289 9.758207 9.592575 8.662532 9.904333 9.803282 10.667701 10.323937 5.981441 7.012304 8.650626 9.085039 8.034094 8.534964 9.342502 7.584752 9.682547 10.745662 10.451801 11.440298 11.317775 5.479370 5.865820 4.268453 3.214454 4.442341 3.872093 3.617813 4.477889 5.166112 7.088780 1.961743 2.257760 2.393089 2.782443 0.967174 0.000000</array>
</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C12H19N3O12P2(2-)</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-0.268159" y3="-0.922068" z3="-0.086728">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="0.74027" y3="-1.33821" z3="-1.172619">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="1.216049" y3="0.0295" z3="-1.673361">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-0.896619" y3="0.324862" z3="-0.69868">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="1.434072" y3="0.001695" z3="-2.741522">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a6" x3="-1.672852" y3="0.031948" z3="-1.41643">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="0.18564" y3="0.953453" z3="-1.407104">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a8" x3="-1.468615" y3="1.277661" z3="0.322138">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="-2.2156" y3="0.746514" z3="0.922657">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a10" x3="-0.681638" y3="1.646174" z3="0.98593">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a11" x3="-2.043151" y3="2.418928" z3="-0.325483">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a12" x3="-3.658808" y3="2.500018" z3="-0.485242">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a13" x3="-4.224914" y3="1.176357" z3="-0.938407">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a14" x3="-3.950127" y3="3.744893" z3="-1.282464">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a15" x3="-4.039452" y3="2.731134" z3="1.086478">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="-5.417705" y3="2.587364" z3="1.453229">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="-5.495655" y3="2.869073" z3="2.503231">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="-6.050276" y3="3.249166" z3="0.853304">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="-5.740872" y3="1.550828" z3="1.325932">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="0.26789" y3="-0.671242" z3="0.839292">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="1.567166" y3="-1.935825" z3="-0.775802">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a22" x3="0.103693" y3="-1.995546" z3="-2.248149">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="-0.151009" y3="-2.880576" z3="-1.91595">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a24" x3="-1.283391" y3="-1.876753" z3="0.174418">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a25" x3="-0.826849" y3="-3.369539" z3="0.664013">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a26" x3="-0.357893" y3="-4.157587" z3="-0.542052">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a27" x3="0.097683" y3="-3.272502" z3="1.849312">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a28" x3="-2.311273" y3="-3.840212" z3="1.103572">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="-2.492785" y3="-5.238892" z3="1.377052">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-1.80664" y3="-5.569939" z3="2.162021">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="-3.520282" y3="-5.357526" z3="1.718661">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a32" x3="-2.334828" y3="-5.826845" z3="0.469429">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a33" x3="2.453334" y3="0.461414" z3="-0.986587">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="3.644363" y3="-0.143547" z3="-1.402246">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="2.444208" y3="1.349287" z3="0.042751">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a36" x3="3.587859" y3="1.703885" z3="0.680577">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="1.481496" y3="1.772239" z3="0.304737">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="4.792083" y3="1.072247" z3="0.212341">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a39" x3="5.964513" y3="1.387007" z3="0.782241">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="6.796581" y3="0.891218" z3="0.491731">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a41" x3="4.801386" y3="0.195901" z3="-0.790632">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a42" x3="3.589912" y3="-0.982868" z3="-2.321927">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a43" x3="3.60305" y3="2.730913" z3="1.768499">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="4.252913" y3="3.569964" z3="1.48823">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="2.588555" y3="3.115186" z3="1.9160">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="5.981465" y3="1.890644" z3="1.659196">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a47" x3="4.096031" y3="2.127567" z3="2.968645">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="4.243696" y3="2.826924" z3="3.620198">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C12H19N3O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">440.08882199999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/12C.3N.12O.2P.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;34;35;36;38;43;33;39;41;7;11;13;14;15;22;24;26;27;28;42;47;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;37;40;44;45;46;48/rA:48nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0H0N0O0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2682,-.9221,-.0867;.7403,-1.3382,-1.1726;1.216,.0295,-1.6734;-.8966,.3249,-.6987;1.4341,.0017,-2.7415;-1.6729,.0319,-1.4164;.1856,.9535,-1.4071;-1.4686,1.2777,.3221;-2.2156,.7465,.9227;-.6816,1.6462,.9859;-2.0432,2.4189,-.3255;-3.6588,2.5,-.4852;-4.2249,1.1764,-.9384;-3.9501,3.7449,-1.2825;-4.0395,2.7311,1.0865;-5.4177,2.5874,1.4532;-5.4957,2.8691,2.5032;-6.0503,3.2492,.8533;-5.7409,1.5508,1.3259;.2679,-.6712,.8393;1.5672,-1.9358,-.7758;.1037,-1.9955,-2.2481;-.151,-2.8806,-1.916;-1.2834,-1.8768,.1744;-.8268,-3.3695,.664;-.3579,-4.1576,-.5421;.0977,-3.2725,1.8493;-2.3113,-3.8402,1.1036;-2.4928,-5.2389,1.3771;-1.8066,-5.5699,2.162;-3.5203,-5.3575,1.7187;-2.3348,-5.8268,.4694;2.4533,.4614,-.9866;3.6444,-.1435,-1.4022;2.4442,1.3493,.0428;3.5879,1.7039,.6806;1.4815,1.7722,.3047;4.7921,1.0722,.2123;5.9645,1.387,.7822;6.7966,.8912,.4917;4.8014,.1959,-.7906;3.5899,-.9829,-2.3219;3.6031,2.7309,1.7685;4.2529,3.57,1.4882;2.5886,3.1152,1.916;5.9815,1.8906,1.6592;4.096,2.1276,2.9686;4.2437,2.8269,3.6202;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1447530 0.0986843 0.0712404</array>
</module>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="48">6 6 6 6 1 1 8 6 1 1 8 15 8 8 8 6 1 1 1 1 1 8 1 8 15 8 8 8 6 1 1 1 7 6 6 6 1 6 7 1 7 8 6 1 1 1 8 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005843022 0.016570331 -0.008274551</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006241324 -0.014155424 -0.023989586</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.048601786 0.016691186 0.001647884</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.007841402 0.014801004 -0.012017569</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.009019171 0.008516732 -0.008788780</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.020117158 0.001174028 0.010023155</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.017220023 -0.063646507 0.005844071</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.022648091 0.007078318 -0.017170189</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.015134791 -0.007591833 -0.002855044</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004614414 0.000364469 0.018448482</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.028899644 0.046549227 -0.021749456</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.049482671 -0.033264048 -0.090448193</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.108675521 0.035363120 0.013506773</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.045104938 0.023476839 0.106157236</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.008902260 -0.060407929 0.006974141</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001065982 -0.003197018 -0.003163185</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000923669 0.011374406 0.010584439</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.009164007 0.001325759 -0.013078578</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.015847973 -0.003332851 -0.004557179</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000135977 -0.000174963 0.014249189</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006612717 -0.008344046 0.012785099</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.009964097 0.020252538 0.005986106</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002536477 -0.006603222 0.002861588</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.025397170 -0.053286876 0.012003394</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.067849513 -0.009378936 0.082249567</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.028238414 0.016063541 -0.110421438</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.115472177 -0.014745096 -0.010595297</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002832589 0.056223143 0.023196154</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002907006 0.002098917 -0.000122676</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.013083077 0.003137389 -0.007470731</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.010686648 -0.009423085 -0.006658841</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004379650 -0.005962193 0.015363213</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.036318396 0.036257505 0.027650903</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.039371810 0.011295430 0.041880108</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002828934 0.013505445 0.040477357</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.092148756 0.023156816 -0.000323186</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.012255282 -0.001612438 0.002759456</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.071956268 -0.034476262 0.011602889</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.166673650 -0.080906978 -0.072788460</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.167951276 0.067595998 -0.001166597</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001981358 0.001908148 -0.005984662</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.028298778 -0.025248237 -0.029964224</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.008631247 -0.019794301 -0.009665691</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005981658 0.016918252 0.000391442</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.017275813 0.001895001 -0.003979481</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.008782278 0.005513638 -0.000099772</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.013971511 -0.008963263 -0.004310516</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003024763 0.005408328 0.003001235</array>
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</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.167951276</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.037835327</scalar>
</list>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2218.36620829</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT288828.700S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2025-01-20T19:59:35.000</scalar>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="48">C C C C H H O 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 N C C C H C N H N O C H H H O H</array>
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</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</scalar>
</module>
</property>
<property dictRef="cc: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>
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<list cmlx:templateRef="row">
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<array dataType="xsd:string" dictRef="cc:elementType" size="48">C C C C H H O 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 N C C C H C N H N O C H H H O H</array>
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</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</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">16.6275 8.3198 15.1396</array>
<scalar dataType="xsd:double" dictRef="x:dipole">23.9771</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-251.9610 -264.3124 -219.9035</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">85.4238 2.8653 28.8998</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.5687 -18.9201 25.4888 85.4238 2.8653 28.8998</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">305.6753 -29.1777 80.5822 171.4217 -11.4412 327.1377 -7.7251 72.4465 141.9060 -27.7407</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10482.1045 -7620.6828 -2103.5724 1293.1013 277.3377 1286.7348 270.2094 198.9106 196.1526 -3183.5898 -2313.1099 -1528.5857 520.6217 -120.4436 368.0139</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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</formula>
</molecule>
</module>
</module>
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
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<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-EXP-2-46</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>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H19N3O12P2)]</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>
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<parameter dictRef="g:operation">
<scalar dataType="xsd:string">Freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#N</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Geom=AllCheck</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Guess=TCheck</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">SCRF=Check</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">GenChk</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">RM062X/6-31+G(d,p)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Freq</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
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</atom>
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<scalar dataType="xsd:integer">0</scalar>
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</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="0.968517" y3="2.186481" z3="3.949294">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a39" x3="1.534438" y3="2.193968" z3="5.165078">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="2.307432" y3="1.567923" z3="5.346984">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a41" x3="1.527448" y3="1.430642" z3="3.005723">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a42" x3="1.45822" y3="0.685221" z3="0.851289">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a43" x3="-0.768448" y3="3.893249" z3="4.759541">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="-0.010396" y3="4.603171" z3="5.114854">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="-1.601082" y3="4.462621" z3="4.333918">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="1.039156" y3="2.594044" z3="5.950967">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a47" x3="-1.213555" y3="3.085409" z3="5.853472">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="-1.446222" y3="3.671213" z3="6.587042">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C12H19N3O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">440.08882199999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/12C.3N.12O.2P.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;34;35;36;38;43;33;39;41;7;11;13;14;15;22;24;26;27;28;42;47;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;37;40;44;45;46;48/rA:48nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0H0N0O0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9105,1.3219,.2239;-1.4889,.8154,-.079;-.672,2.0977,.111;-2.88,2.7261,-.369;.1715,2.1311,-.5794;-3.0464,2.6725,-1.452;-1.5393,3.184,-.1216;-3.8735,3.671,.2612;-4.8793,3.2492,.1556;-3.657,3.8013,1.3251;-3.7894,4.9647,-.3481;-4.9165,5.3937,-1.438;-5.1916,4.2672,-2.404;-4.5103,6.7445,-1.9677;-6.1847,5.5422,-.4191;-7.4871,5.6512,-1.0079;-8.1868,5.8378,-.1934;-7.5248,6.4855,-1.7154;-7.7552,4.7217,-1.5171;-3.0644,1.3636,1.3113;-1.1669,.0234,.6047;-1.3567,.4136,-1.4263;-1.8498,-.428,-1.5106;-3.9474,.5769,-.3926;-4.0558,-1.019,-.049;-3.0072,-1.7639,-.8497;-4.0924,-1.2329,1.4416;-5.5179,-1.2134,-.7146;-5.968,-2.5643,-.9057;-5.9745,-3.106,.0446;-6.9834,-2.5009,-1.2949;-5.3276,-3.0796,-1.626;-.1192,2.1943,1.4801;.9974,1.4001,1.7623;-.6936,2.9587,2.4463;-.189,3.0042,3.7048;-1.5556,3.5437,2.1479;.9685,2.1865,3.9493;1.5344,2.194,5.1651;2.3074,1.5679,5.347;1.5274,1.4306,3.0057;1.4582,.6852,.8513;-.7684,3.8932,4.7595;-.0104,4.6032,5.1149;-1.6011,4.4626,4.3339;1.0392,2.594,5.951;-1.2136,3.0854,5.8535;-1.4462,3.6712,6.587;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
</module>
<module cmlx:templateRef="l101.redundantcoords">
<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">Charge = -2 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="49">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 11 12 12 12 15 16 16 16 22 24 25 25 25 28 29 29 29 33 33 34 34 35 35 36 36 38 38 39 39 43 43 43 47</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="49">2 4 20 24 3 21 22 5 7 33 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 25 26 27 28 29 30 31 32 34 35 41 42 36 37 38 43 39 41 40 46 44 45 47 48</array>
<array dataType="xsd:double" dictRef="cc:distance" size="49">1.5392 1.5246 1.099 1.4179 1.5322 1.0947 1.4121 1.0905 1.4094 1.4796 1.097 1.4382 1.509 1.0958 1.0935 1.4325 1.6256 1.5093 1.5067 1.6336 1.4334 1.0899 1.0945 1.0932 0.979 1.636 1.5151 1.5064 1.6181 1.4367 1.0939 1.0893 1.0929 1.399 1.3594 1.352 1.2463 1.3566 1.0837 1.4382 1.4962 1.3411 1.3319 1.0112 1.0114 1.0977 1.0948 1.4309 0.9672</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="86">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="86">2 2 2 4 4 20 1 1 1 3 3 21 2 2 2 5 5 7 1 1 1 6 6 7 3 4 4 4 9 9 10 8 11 11 11 13 13 14 12 15 15 15 17 17 18 2 1 24 24 24 26 26 27 25 28 28 28 30 30 31 3 3 34 33 33 41 33 33 36 35 35 38 36 36 39 38 38 40 34 36 36 36 44 44 45 43</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="86">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 8 8 8 11 12 12 12 12 12 12 15 16 16 16 16 16 16 22 24 25 25 25 25 25 25 28 29 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 39 39 39 41 43 43 43 43 43 43 47</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="86">4 20 24 20 24 24 3 21 22 21 22 22 5 7 33 7 33 33 6 7 8 7 8 8 4 9 10 11 10 11 11 12 13 14 15 14 15 15 16 17 18 19 18 19 19 23 25 26 27 28 27 28 28 29 30 31 32 31 32 32 34 35 35 41 42 42 36 37 37 38 43 43 39 41 41 40 46 46 38 44 45 47 45 47 47 48</array>
<array dataType="xsd:double" dictRef="cc:angle" size="86">102.0061 109.6689 114.6457 110.6475 109.2371 110.349 101.1079 112.7518 111.5818 111.7904 107.8534 111.2526 111.0645 107.2431 111.6262 110.3604 107.152 109.4101 109.6281 104.1818 113.6499 109.0801 110.0584 110.0297 110.898 108.8491 110.5261 110.4411 108.7406 111.1329 107.1333 118.8691 111.0117 106.5821 98.2847 119.5526 108.9995 110.3122 117.1302 106.8174 110.7812 110.4594 109.294 109.6401 109.7936 106.2389 118.0139 108.8291 110.3633 95.2042 118.028 110.4199 111.5944 116.795 110.6087 106.5531 110.3285 109.4921 110.0281 109.7665 116.6015 122.4477 120.8713 119.0496 118.2461 122.7031 121.4031 116.3557 122.2237 115.9762 121.9942 121.9856 119.3797 122.6824 117.9258 118.83 119.9991 118.6491 119.9904 110.1851 109.2376 108.901 108.3432 109.4204 110.7476 108.2243</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="108">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="108">4 4 4 20 20 20 24 24 24 2 2 2 20 20 20 24 24 24 2 4 20 1 1 1 21 21 21 22 22 22 1 3 21 2 5 33 2 2 5 5 7 7 1 6 8 1 1 1 6 6 6 7 7 7 4 9 10 8 8 8 11 13 14 12 12 12 1 1 1 24 26 27 25 25 25 3 3 35 35 3 3 34 34 33 42 33 33 37 37 35 35 43 43 35 35 35 38 38 38 36 36 41 41 36 39 36 44 45</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="108">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 11 11 11 12 12 12 15 15 15 24 24 24 25 25 25 28 28 28 33 33 33 33 33 33 33 33 34 34 35 35 35 35 36 36 36 36 36 36 36 36 36 36 38 38 38 38 38 38 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="108">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 24 24 24 3 3 3 3 3 3 3 3 3 22 22 22 7 7 7 33 33 33 33 33 33 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 12 12 12 15 15 15 16 16 16 25 25 25 28 28 28 29 29 29 34 34 34 34 35 35 35 35 41 41 36 36 36 36 38 38 38 38 43 43 43 43 43 43 39 39 39 39 41 41 47 47 47</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="108">3 21 22 3 21 22 3 21 22 6 7 8 6 7 8 6 7 8 25 25 25 5 7 33 5 7 33 5 7 33 23 23 23 4 4 4 34 35 34 35 34 35 3 3 3 9 10 11 9 10 11 9 10 11 12 12 12 13 14 15 16 16 16 17 18 19 26 27 28 29 29 29 30 31 32 41 42 41 42 36 37 36 37 38 38 38 43 38 43 39 41 39 41 44 45 47 44 45 47 40 46 40 46 34 34 48 48 48</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="108">36.3205 155.8293 -78.114 -80.9929 38.5159 164.5726 154.2367 -86.2545 39.8022 81.2556 -35.3655 -155.1229 -162.1373 81.2417 -38.5158 -40.4636 -157.0847 83.1578 58.9184 172.6532 -65.4929 -146.0535 -25.3945 94.4314 93.7517 -145.5894 -25.7635 -28.8563 91.8026 -148.3715 -72.5127 177.3012 54.3637 3.5228 124.6269 -117.7096 76.8166 -99.9633 -44.9858 138.2343 -164.6428 18.5773 20.3635 -96.6385 142.5392 -57.5596 61.802 -179.8223 65.8273 -174.8111 -56.4354 -173.9402 -54.5786 63.7971 102.1809 -18.7305 -137.3899 -44.2413 -175.9739 69.8604 -167.4926 -51.812 81.32 -174.6371 -55.6968 66.1845 -78.2883 52.7174 168.058 167.8826 55.5661 -77.797 57.3185 176.2441 -64.6544 -178.7636 0.8588 -1.9294 177.693 178.2373 -3.2507 1.5919 -179.8961 1.4968 -178.1079 -0.7842 176.8475 -179.2082 -1.5764 179.0787 0.3677 1.4467 -177.2642 -119.8349 -0.9254 120.1439 57.655 176.5644 -62.3663 175.7519 13.9987 -5.4761 -167.2292 -0.7551 -179.4838 170.5527 50.0595 -69.3067</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="108">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="138">0.00085 0.00143 0.00202 0.00247 0.00271 0.00300 0.00316 0.00407 0.00489 0.00540 0.00557 0.00773 0.00860 0.00970 0.01024 0.01125 0.01217 0.01376 0.01488 0.01710 0.01937 0.02292 0.02966 0.03204 0.03539 0.03973 0.04214 0.04700 0.05019 0.05406 0.05675 0.05842 0.06032 0.06088 0.06323 0.06889 0.06952 0.07350 0.07628 0.07823 0.08543 0.08561 0.08578 0.08617 0.09097 0.10000 0.10368 0.10453 0.10785 0.12337 0.12558 0.12781 0.12865 0.13150 0.13696 0.14035 0.14421 0.14555 0.14778 0.15522 0.15857 0.15993 0.16077 0.16673 0.17106 0.17278 0.17898 0.18458 0.18601 0.18968 0.18971 0.19063 0.19313 0.19335 0.19866 0.20258 0.20498 0.20637 0.20971 0.21683 0.22070 0.22961 0.23387 0.23634 0.24103 0.24303 0.25791 0.26901 0.27613 0.27812 0.28724 0.29908 0.30517 0.32298 0.32361 0.33099 0.33268 0.33598 0.33739 0.34061 0.34097 0.34301 0.34370 0.34403 0.34457 0.34671 0.35201 0.35234 0.35351 0.35619 0.35742 0.36272 0.37011 0.37659 0.38310 0.38996 0.39766 0.40048 0.40540 0.41111 0.41601 0.43225 0.45652 0.46414 0.47554 0.47924 0.48663 0.50432 0.51354 0.52322 0.53272 0.53324 0.55039 0.57607 0.58313 0.58495 0.62050 0.74537</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 76.76 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">0.00035163 0.00000015</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="243">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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</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">0.000008 0.000001 0.002374 0.000352</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-4.179627e-09</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">654</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">654</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">654</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1109</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">654</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">120</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">120</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3499.6517320138</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.distmat">
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3.844509 3.264212 4.554989 4.938525 4.581651 5.674597 6.860898 6.577257 7.935223 7.528795 8.614885 9.150001 9.357539 8.365491 2.428131 0.000000 2.441795 1.412121 2.380867 2.964080 2.449958 2.821099 3.067681 4.448866 4.790827 4.933369 5.271922 6.121629 5.523878 7.093563 7.115257 8.073977 8.808678 8.660101 7.714257 3.363485 2.076806 0.000000 2.682449 1.930237 3.224320 3.508920 3.391392 3.323902 3.882273 4.902659 5.047377 5.403142 5.847610 6.580454 5.831895 7.663644 7.458274 8.305892 9.008488 8.946724 7.835414 3.556402 2.268175 0.979034 0.000000 1.417857 2.489928 3.646270 2.399792 4.406346 2.515077 3.559400 3.163299 2.882777 3.664924 4.390901 5.023333 4.383197 6.390374 5.446131 6.217415 6.759393 7.032718 5.739636 2.074075 3.005342 2.794091 2.580618 0.000000 2.620278 3.155214 4.603282 3.938324 5.298552 4.076037 4.899277 4.703744 4.351714 5.028129 5.997070 6.617588 5.897437 8.009917 6.907785 7.561978 8.006294 8.433699 6.985396 2.917188 3.140049 3.351783 2.711467 1.636015 0.000000 3.268632 3.090706 4.613984 4.517423 5.034723 4.477261 5.212147 5.614486 5.444875 6.010256 6.792463 7.431216 6.600145 8.712149 7.978751 8.664711 9.221946 9.445117 8.065471 3.801884 2.949020 2.792535 1.887102 2.563607 1.515102 0.000000 3.067023 3.645061 4.956126 4.519062 5.795003 4.971846 5.335792 5.048717 4.728896 5.054319 6.457963 7.272094 6.800630 8.685425 7.330856 8.056949 8.332585 9.017848 7.591255 2.795652 3.292007 4.291834 3.793765 2.580843 1.506356 2.590280 0.000000 3.755888 4.555543 5.926889 4.753651 6.600955 4.663862 5.959638 5.245316 4.591289 5.724506 6.425801 6.673732 5.744359 8.118671 6.794812 7.147441 7.557369 8.018856 6.393348 4.094422 4.711796 4.524255 3.834730 2.403131 1.618103 2.573811 2.584857 0.000000 5.072138 5.671753 7.128563 6.149127 7.736059 6.021427 7.298673 6.680362 6.009026 7.130032 7.857672 8.044779 7.036834 9.481838 8.123910 8.355312 8.719208 9.218307 7.526817 5.364135 5.659349 5.513898 4.678614 3.770005 2.603507 3.067564 3.286372 1.436678 0.000000 5.387625 5.959371 7.429705 6.615166 8.098769 6.648635 7.698213 7.098526 6.449872 7.397371 8.370521 8.692683 7.808535 10.159975 8.663143 8.948954 9.216408 9.874098 8.178175 5.481836 5.763693 5.989595 5.157871 4.226580 2.836508 3.377220 3.000408 2.089719 1.093876 0.000000 5.788697 6.531975 7.934650 6.709446 8.553368 6.502939 7.958185 7.084160 6.292465 7.592536 8.175187 8.161947 7.088592 9.594036 8.129920 8.172634 8.496739 9.012484 7.267090 6.089728 6.619102 6.338113 5.540548 4.416350 3.509837 4.068339 4.177806 2.035259 1.089275 1.782767 0.000000 5.351380 5.683343 7.176144 6.424673 7.647659 6.190326 7.473057 7.158633 6.590044 7.671102 8.289134 8.485338 7.389131 9.863897 8.747885 9.015038 9.473444 9.814575 8.170972 5.787157 5.649442 5.292492 4.374883 4.098265 2.889674 2.778091 3.787592 2.085522 1.092895 1.791605 1.784976 0.000000 3.182812 2.491554 1.479555 3.365073 2.080874 4.170685 2.358256 4.214345 5.052271 3.888769 4.948464 6.462625 6.716581 7.202297 7.183696 8.510324 9.008999 9.136090 8.583681 3.064785 2.564465 3.626155 4.337651 4.558297 5.306626 5.425475 5.247242 6.750869 7.908500 8.027349 8.767127 8.036708 0.000000 4.200537 3.148603 2.449522 4.618975 2.588463 5.320129 3.628525 5.579953 6.366832 5.255547 6.330364 7.820846 7.992673 8.532912 8.573130 9.885985 10.385978 10.515894 9.919501 4.086995 2.814150 4.084335 4.707448 5.456430 5.887969 5.733280 5.739506 7.444061 8.446989 8.477214 9.394560 8.458946 1.399036 0.000000 3.540163 3.406343 2.489027 3.572155 3.254007 4.562321 2.712912 3.923438 4.780312 3.278512 4.627755 6.232958 6.743128 6.955763 6.710940 8.082819 8.450155 8.742013 8.287503 3.074634 3.497312 4.681254 5.335111 4.931498 5.775214 6.206403 5.489151 7.118345 8.340166 8.392658 9.130452 8.632387 1.359389 2.399363 0.000000 4.727923 4.560421 3.737656 4.890254 4.387142 5.904904 4.061607 5.087049 5.886875 4.280791 5.764695 7.382895 7.996175 8.052358 7.706871 9.081724 9.337555 9.762754 9.352279 4.085169 4.410411 5.865375 6.460524 6.066815 6.725291 7.170818 6.189645 8.106521 9.255347 9.176263 10.073073 9.583042 2.368610 2.784663 1.356649 0.000000 3.236329 3.522341 2.649617 2.959252 3.523744 3.992610 2.297836 2.991331 3.886188 2.271358 3.638477 5.251328 5.870571 5.992753 5.657868 7.041480 7.397097 7.694792 7.297565 2.780141 3.863242 4.755182 5.407884 4.580035 5.647602 6.266038 5.454362 6.820764 8.130235 8.256447 8.823293 8.505147 2.080924 3.355893 1.083669 2.140722 0.000000 5.447273 4.913818 4.175071 5.809464 4.598655 6.747629 4.884263 6.265029 7.051119 5.557828 6.987362 8.598994 9.090726 9.263029 9.028401 10.395920 10.691787 11.077299 10.602465 4.888880 4.519404 6.119343 6.677469 6.753475 7.176759 7.378518 6.602569 8.682408 9.708570 9.563630 10.616326 9.922521 2.698202 2.324287 2.370238 1.438182 3.385042 0.000000 6.703219 6.208140 5.515498 7.099043 5.904312 8.062238 6.194883 7.448157 8.206352 6.654321 8.149515 9.770036 10.335833 10.398207 10.098444 11.464989 11.683055 12.158447 11.719150 6.057323 5.727598 7.414455 7.930455 7.972058 8.292244 8.512879 7.567653 9.793656 10.760215 10.521108 11.675913 11.000754 4.039041 3.535205 3.597335 2.399841 4.524805 1.341064 0.000000 7.316637 6.664782 6.047522 7.805329 6.324688 8.724146 6.878516 8.275963 9.023639 7.532460 9.007919 10.623459 11.117552 11.259794 11.007208 12.368920 12.611784 13.066461 12.582476 6.722046 6.078289 7.786854 8.263920 8.546831 8.735011 8.817349 8.003427 10.281721 11.164872 10.888151 12.123936 11.336468 4.608031 3.820257 4.399382 3.315417 5.390853 2.031956 1.011207 0.000000 5.238856 4.357989 3.696152 5.700205 3.896471 6.506478 4.717947 6.459208 7.244075 5.943316 7.211511 8.773659 9.080596 9.456543 9.386765 10.732373 11.136625 11.392256 10.837659 4.895015 3.873584 5.384711 5.937783 6.500133 6.819485 6.755206 6.412796 8.394529 9.350976 9.253598 10.314419 9.422673 2.371127 1.352035 2.753382 2.431279 3.834884 1.331925 2.290312 2.471584 0.000000 4.459206 3.093160 2.660969 4.947125 2.406879 5.435666 4.021854 6.139199 6.871831 6.008321 6.876729 8.249112 8.224834 8.960156 9.144301 10.398824 10.984859 10.996610 10.333926 4.596330 2.718480 3.631071 4.214333 5.547959 5.841217 5.369540 5.902315 7.397462 8.294299 8.382707 9.274634 8.146062 2.271761 1.246290 3.513302 4.029104 4.351482 3.477245 4.570657 4.659571 2.280797 0.000000 5.636701 5.779571 4.984155 5.667721 5.700297 6.727802 4.992244 5.470437 6.205641 4.488610 6.030064 7.607051 8.427396 8.208958 7.672873 9.027404 9.129367 9.710451 9.428538 4.854006 5.691813 7.121683 7.691355 6.902825 7.619672 8.275213 6.952347 8.865722 10.041425 9.915833 10.778088 10.496723 3.750062 4.279936 2.495999 1.496192 2.750027 2.566437 2.890553 3.900418 3.796241 5.524847 0.000000 6.564978 6.596131 5.634988 6.467684 6.210412 7.487944 5.636648 6.272982 7.080495 5.320063 6.652433 8.224032 9.137368 8.660093 8.344361 9.720473 9.826294 10.327717 10.197009 5.855711 6.530910 7.883619 8.520120 7.876769 8.639445 9.224783 8.013468 9.906927 11.095618 10.986810 11.839583 11.521124 4.361913 4.745034 3.208150 2.139358 3.509021 2.856079 2.862393 3.826086 4.108325 5.973705 1.097670 0.000000 5.335837 5.726121 4.928361 5.173866 5.720068 6.226639 4.635742 4.730488 5.447683 3.703673 5.192468 6.721156 7.637412 7.306234 6.690746 8.036974 8.109245 8.704980 8.495572 4.569663 5.813926 7.045158 7.624842 6.553208 7.435328 8.222944 6.856490 8.546690 9.792910 9.737025 10.447185 10.309810 3.935200 4.769154 2.578429 2.125241 2.371763 3.454213 3.958422 4.968104 4.554635 5.979698 1.094815 1.777610 0.000000 7.072298 6.776045 6.105651 7.437693 6.604031 8.455932 6.623602 7.593889 8.309236 6.701492 8.283266 9.894685 10.555942 10.522742 10.072398 11.422299 11.549631 12.134983 11.731995 6.315096 6.329069 8.057171 8.552979 8.317210 8.661007 9.034050 7.830269 10.095589 11.078032 10.796652 11.950845 11.407712 4.635792 4.355732 3.926594 2.592667 4.700883 2.043964 1.011428 1.739610 3.204121 5.461313 2.524848 2.416037 3.616253 0.000000 6.138545 6.357893 5.851872 6.451788 6.649163 7.543243 5.984720 6.220259 6.777172 5.195096 6.973215 8.497386 9.241644 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</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C12H19N3O12P2(2-)</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-0.268159" y3="-0.922068" z3="-0.086728">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="0.74027" y3="-1.33821" z3="-1.172619">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="1.216049" y3="0.0295" z3="-1.673361">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-0.896619" y3="0.324862" z3="-0.69868">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="1.434072" y3="0.001695" z3="-2.741522">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a6" x3="-1.672852" y3="0.031948" z3="-1.41643">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="0.18564" y3="0.953453" z3="-1.407104">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a8" x3="-1.468615" y3="1.277661" z3="0.322138">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="-2.2156" y3="0.746514" z3="0.922657">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a10" x3="-0.681638" y3="1.646174" z3="0.98593">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a11" x3="-2.043151" y3="2.418928" z3="-0.325483">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a12" x3="-3.658808" y3="2.500018" z3="-0.485242">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a13" x3="-4.224914" y3="1.176357" z3="-0.938407">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a14" x3="-3.950127" y3="3.744893" z3="-1.282464">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a15" x3="-4.039452" y3="2.731134" z3="1.086478">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="-5.417705" y3="2.587364" z3="1.453229">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="-5.495655" y3="2.869073" z3="2.503231">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="-6.050276" y3="3.249166" z3="0.853304">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="-5.740872" y3="1.550828" z3="1.325932">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="0.26789" y3="-0.671242" z3="0.839292">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="1.567166" y3="-1.935825" z3="-0.775802">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a22" x3="0.103693" y3="-1.995546" z3="-2.248149">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="-0.151009" y3="-2.880576" z3="-1.91595">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a24" x3="-1.283391" y3="-1.876753" z3="0.174418">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a25" x3="-0.826849" y3="-3.369539" z3="0.664013">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a26" x3="-0.357893" y3="-4.157587" z3="-0.542052">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a27" x3="0.097683" y3="-3.272502" z3="1.849312">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a28" x3="-2.311273" y3="-3.840212" z3="1.103572">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="-2.492785" y3="-5.238892" z3="1.377052">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-1.80664" y3="-5.569939" z3="2.162021">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="-3.520282" y3="-5.357526" z3="1.718661">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a32" x3="-2.334828" y3="-5.826845" z3="0.469429">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a33" x3="2.453334" y3="0.461414" z3="-0.986587">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="3.644363" y3="-0.143547" z3="-1.402246">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="2.444208" y3="1.349287" z3="0.042751">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a36" x3="3.587859" y3="1.703885" z3="0.680577">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="1.481496" y3="1.772239" z3="0.304737">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="4.792083" y3="1.072247" z3="0.212341">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a39" x3="5.964513" y3="1.387007" z3="0.782241">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="6.796581" y3="0.891218" z3="0.491731">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a41" x3="4.801386" y3="0.195901" z3="-0.790632">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a42" x3="3.589912" y3="-0.982868" z3="-2.321927">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a43" x3="3.60305" y3="2.730913" z3="1.768499">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="4.252913" y3="3.569964" z3="1.48823">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="2.588555" y3="3.115186" z3="1.9160">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="5.981465" y3="1.890644" z3="1.659196">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a47" x3="4.096031" y3="2.127567" z3="2.968645">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="4.243696" y3="2.826924" z3="3.620198">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C12H19N3O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">440.08882199999994</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/12C.3N.12O.2P.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;34;35;36;38;43;33;39;41;7;11;13;14;15;22;24;26;27;28;42;47;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;37;40;44;45;46;48/rA:48nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0H0N0O0C0H0H0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2682,-.9221,-.0867;.7403,-1.3382,-1.1726;1.216,.0295,-1.6734;-.8966,.3249,-.6987;1.4341,.0017,-2.7415;-1.6729,.0319,-1.4164;.1856,.9535,-1.4071;-1.4686,1.2777,.3221;-2.2156,.7465,.9227;-.6816,1.6462,.9859;-2.0432,2.4189,-.3255;-3.6588,2.5,-.4852;-4.2249,1.1764,-.9384;-3.9501,3.7449,-1.2825;-4.0395,2.7311,1.0865;-5.4177,2.5874,1.4532;-5.4957,2.8691,2.5032;-6.0503,3.2492,.8533;-5.7409,1.5508,1.3259;.2679,-.6712,.8393;1.5672,-1.9358,-.7758;.1037,-1.9955,-2.2481;-.151,-2.8806,-1.916;-1.2834,-1.8768,.1744;-.8268,-3.3695,.664;-.3579,-4.1576,-.5421;.0977,-3.2725,1.8493;-2.3113,-3.8402,1.1036;-2.4928,-5.2389,1.3771;-1.8066,-5.5699,2.162;-3.5203,-5.3575,1.7187;-2.3348,-5.8268,.4694;2.4533,.4614,-.9866;3.6444,-.1435,-1.4022;2.4442,1.3493,.0428;3.5879,1.7039,.6806;1.4815,1.7722,.3047;4.7921,1.0722,.2123;5.9645,1.387,.7822;6.7966,.8912,.4917;4.8014,.1959,-.7906;3.5899,-.9829,-2.3219;3.6031,2.7309,1.7685;4.2529,3.57,1.4882;2.5886,3.1152,1.916;5.9815,1.8906,1.6592;4.096,2.1276,2.9686;4.2437,2.8269,3.6202;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1447530 0.0986843 0.0712404</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">-2218.36620829</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=111111111111111111111111111111111111111111111111</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   147 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  0 Test12= 6.40D-14 1.00D-09 XBig12= 1.27D+02 5.03D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   144 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  1 Test12= 6.40D-14 1.00D-09 XBig12= 9.49D+00 2.61D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  2 Test12= 6.40D-14 1.00D-09 XBig12= 2.14D-01 3.37D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  3 Test12= 6.40D-14 1.00D-09 XBig12= 2.14D-03 2.77D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  4 Test12= 6.40D-14 1.00D-09 XBig12= 1.61D-05 1.94D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  5 Test12= 6.40D-14 1.00D-09 XBig12= 9.91D-08 1.72D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">123 vectors produced by pass  6 Test12= 6.40D-14 1.00D-09 XBig12= 4.67D-10 8.60D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">19 vectors produced by pass  7 Test12= 6.40D-14 1.00D-09 XBig12= 1.87D-12 5.32D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 6.40D-14 1.00D-09 XBig12= 7.42D-15 4.54D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1009 with   147 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      340.16 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">PT43967.400S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2025-01-20T22:12:47.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="120">-78.18712 -78.17955 -19.67603 -19.67352 -19.66656 -19.66635 -19.65970 -19.65527 -19.65128 -19.61968 -19.60658 -19.60375 -19.59947 -19.59901 -14.83100 -14.78719 -14.75706 -10.68764 -10.65445 -10.65400 -10.61789 -10.61771 -10.61130 -10.60938 -10.60452 -10.60362 -10.59138 -10.58802 -10.56592 -6.96755 -6.95995 -5.08605 -5.08526 -5.08347 -5.07841 -5.07754 -5.07607 -1.21576 -1.20448 -1.19771 -1.17853 -1.15972 -1.15163 -1.14682 -1.14364 -1.09469 -1.09300 -1.08609 -1.06716 -1.05635 -1.05121 -0.98826 -0.91317 -0.89489 -0.86721 -0.80570 -0.79263 -0.78822 -0.77630 -0.75170 -0.73124 -0.70352 -0.69063 -0.66063 -0.64773 -0.63798 -0.63064 -0.60866 -0.60010 -0.59695 -0.59269 -0.58971 -0.57819 -0.56726 -0.56275 -0.55289 -0.54383 -0.54278 -0.53856 -0.53334 -0.52493 -0.52393 -0.52098 -0.51750 -0.50525 -0.50309 -0.49890 -0.49052 -0.48560 -0.48375 -0.47852 -0.46733 -0.45903 -0.45330 -0.44253 -0.43374 -0.43177 -0.42896 -0.42682 -0.41909 -0.40803 -0.40112 -0.39095 -0.39005 -0.38917 -0.38566 -0.38505 -0.37972 -0.37149 -0.36801 -0.36334 -0.35787 -0.35679 -0.35100 -0.34649 -0.34330 -0.33802 -0.33573 -0.31742 -0.29066</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="533">-0.00499 0.01208 0.01794 0.02137 0.02226 0.03043 0.03346 0.03610 0.03848 0.04203 0.04559 0.04872 0.05327 0.05881 0.06096 0.06419 0.06446 0.06748 0.07523 0.07935 0.07978 0.08571 0.08934 0.09211 0.09836 0.10019 0.10849 0.11169 0.11302 0.11545 0.11669 0.11877 0.12583 0.12915 0.13213 0.13518 0.14403 0.14655 0.14766 0.14865 0.15613 0.15775 0.16180 0.16515 0.16578 0.17049 0.17252 0.17511 0.17706 0.18036 0.18491 0.18623 0.19057 0.19210 0.19573 0.19899 0.20290 0.20560 0.20829 0.21201 0.21326 0.21581 0.21675 0.22064 0.22132 0.22422 0.22905 0.23255 0.23342 0.23680 0.23993 0.24195 0.24437 0.24587 0.24908 0.25102 0.25266 0.25451 0.25820 0.26179 0.26311 0.26473 0.26572 0.26666 0.27014 0.27511 0.28028 0.28131 0.28192 0.28703 0.28839 0.28930 0.29128 0.29310 0.30040 0.30156 0.30404 0.30881 0.30997 0.31262 0.31603 0.31744 0.31873 0.32265 0.32509 0.32939 0.33064 0.33162 0.33512 0.33792 0.34192 0.34229 0.34518 0.34714 0.34772 0.35203 0.35233 0.35435 0.35722 0.36222 0.36747 0.37147 0.37413 0.37689 0.37934 0.38380 0.38571 0.38964 0.39177 0.39249 0.39765 0.40616 0.40825 0.41152 0.41419 0.41790 0.42063 0.42487 0.42734 0.42900 0.43480 0.44356 0.44642 0.44762 0.45351 0.45707 0.45932 0.46340 0.46580 0.47266 0.47783 0.48263 0.48715 0.49213 0.49830 0.50594 0.50970 0.51611 0.52470 0.52978 0.53962 0.55317 0.56203 0.56672 0.58657 0.61666 0.62075 0.62733 0.65740 0.66435 0.67771 0.68837 0.70070 0.70504 0.71845 0.72943 0.73435 0.73932 0.74277 0.74924 0.75397 0.76107 0.76709 0.77147 0.77542 0.78360 0.79506 0.79858 0.80521 0.81817 0.82875 0.83810 0.84573 0.84979 0.85980 0.86813 0.86978 0.88125 0.89305 0.89696 0.90351 0.91477 0.92397 0.93559 0.95297 0.95922 0.98123 0.98382 0.99254 0.99467 0.99873 1.00444 1.00850 1.01843 1.02627 1.03163 1.03458 1.05191 1.05833 1.06456 1.07324 1.07430 1.08905 1.10248 1.10907 1.11182 1.12095 1.12823 1.13011 1.14384 1.14833 1.15269 1.15553 1.15802 1.16231 1.16843 1.16912 1.17631 1.18266 1.18836 1.19724 1.20533 1.21311 1.21665 1.23458 1.23865 1.23979 1.26355 1.26419 1.28875 1.29101 1.29915 1.30508 1.31067 1.31391 1.32482 1.33261 1.33856 1.34109 1.34903 1.34945 1.35621 1.36186 1.36604 1.37023 1.37231 1.37881 1.38705 1.39036 1.39765 1.40022 1.40585 1.40923 1.41383 1.41861 1.42402 1.43011 1.43991 1.44646 1.45103 1.45501 1.46092 1.46605 1.46819 1.47390 1.48258 1.49500 1.49833 1.50161 1.50491 1.50770 1.51202 1.52187 1.52780 1.53050 1.53675 1.54871 1.55534 1.56800 1.57868 1.58753 1.59810 1.61527 1.61907 1.62541 1.63408 1.64500 1.65090 1.65736 1.66413 1.67876 1.68452 1.68804 1.69967 1.70826 1.71510 1.73144 1.73477 1.75124 1.76254 1.76828 1.78008 1.78300 1.79730 1.80291 1.81210 1.82248 1.82781 1.83302 1.84105 1.84982 1.85145 1.85499 1.86121 1.86955 1.87822 1.88633 1.89139 1.89924 1.90426 1.91098 1.91760 1.92545 1.92881 1.94004 1.94779 1.95141 1.95313 1.96616 1.97642 1.98098 1.99015 1.99593 2.00204 2.00259 2.00719 2.00867 2.01288 2.01966 2.02771 2.03331 2.03808 2.04738 2.04856 2.06159 2.07254 2.08097 2.08714 2.08894 2.09360 2.09585 2.10113 2.10411 2.11382 2.11591 2.13052 2.13714 2.14513 2.14888 2.15200 2.16248 2.17347 2.17906 2.18413 2.19164 2.19922 2.20244 2.20715 2.22182 2.22845 2.24333 2.25159 2.25994 2.27475 2.28006 2.29026 2.30272 2.30878 2.32117 2.33440 2.34847 2.35876 2.36541 2.37085 2.38271 2.39246 2.39694 2.40088 2.41124 2.41975 2.43529 2.45812 2.47073 2.47928 2.50267 2.51455 2.53800 2.55280 2.55813 2.56585 2.56749 2.58553 2.59032 2.59142 2.60825 2.62253 2.62325 2.62812 2.63417 2.64327 2.64543 2.65782 2.66231 2.67098 2.67932 2.68552 2.69963 2.70393 2.70831 2.71584 2.72349 2.74070 2.74329 2.76446 2.77937 2.79021 2.79346 2.79812 2.82652 2.82963 2.83454 2.85002 2.85281 2.86355 2.87808 2.88664 2.89375 2.89664 2.90104 2.90354 2.91781 2.92182 2.93302 2.94832 2.95375 2.96684 2.97779 2.98292 2.98690 2.99734 3.01187 3.01509 3.02826 3.05621 3.06773 3.09545 3.10835 3.13449 3.16189 3.16971 3.21709 3.23698 3.25175 3.25302 3.26589 3.30425 3.31816 3.35329 3.38151 3.40329 3.43180 3.43526 3.44608 3.44797 3.45320 3.47754 3.48889 3.50351 3.50953 3.55406 3.56057 3.63868 3.64528 3.65866 3.66730 3.69832 4.21081 4.24845 4.28391 4.29984 4.30438 4.35143 4.35491 4.38476 4.39895 4.41851 4.43692 4.46460 4.49687 4.52438 4.57128 4.60218 4.61148 4.61611 4.62916 4.64404 4.74251 4.77818 4.78729 4.84938 4.90667 4.97128 4.98137</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="48">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="48">C C C C H H O 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 N C C C H C N H N O C H H H O H</array>
<array dataType="xsd:double" dictRef="x:charge" size="48">-0.009618 -0.002286 -0.227871 -0.440781 0.222650 0.205853 -0.338386 0.007162 0.202131 0.199735 -0.727249 2.042798 -1.018839 -0.984268 -0.742016 -0.285619 0.184145 0.180105 0.182936 0.234088 0.221347 -0.611637 0.462832 -0.826039 2.251293 -1.009171 -0.926921 -0.738694 -0.288293 0.185073 0.190473 0.188022 -0.139203 0.642236 0.140603 0.242812 0.244699 0.043521 -0.618590 0.388537 -0.477370 -0.665992 -0.320132 0.192399 0.178782 0.383686 -0.660911 0.441970</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</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="29">1 2 3 4 7 8 11 12 13 14 15 16 22 24 25 26 27 28 29 33 34 35 36 38 39 41 42 43 47</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="29">C C C C O C O P O O O C O O P O O O C N C C C C N N O C O</array>
<array dataType="xsd:double" dictRef="x:charge" size="29">0.224470 0.219061 -0.005221 -0.234928 -0.338386 0.409028 -0.727249 2.042798 -1.018839 -0.984268 -0.742016 0.261567 -0.148805 -0.826039 2.251293 -1.009171 -0.926921 -0.738694 0.275276 -0.139203 0.642236 0.385302 0.242812 0.043521 0.153633 -0.477370 -0.665992 0.051048 -0.218942</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">363.650 13.091 325.780 21.346 40.414 331.039</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">291.494 8.728 266.944 18.083 30.394 274.063</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">-5.2266 -0.0021 -0.0016 -0.0014 2.6134 3.9613 15.7735 19.5241 22.5852</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
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