<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-EXP-1-46</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">6-Feb-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">127</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">127</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">682</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(C13H17N2O14P2)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H17N2O14P2)]</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="-3" 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="1.50804" y3="2.42574" z3="2.54079"/>
<atom elementType="O" id="a40" x3="1.46833" y3="3.25474" z3="4.66288"/>
<atom elementType="H" id="a41" x3="2.46227" y3="2.14606" z3="2.64673"/>
<atom elementType="C" id="a42" x3="-1.10041" y3="4.1475" z3="4.5089"/>
<atom elementType="H" id="a43" x3="-1.35385" y3="3.4440" z3="5.27425"/>
<atom elementType="H" id="a44" x3="-0.44906" y3="4.89436" z3="4.91245"/>
<atom elementType="C" id="a45" x3="-2.38331" y3="4.81614" z3="3.9810"/>
<atom elementType="O" id="a46" x3="-2.71041" y3="4.69319" z3="2.77209"/>
<atom elementType="O" id="a47" x3="-3.2057" y3="5.57935" z3="4.86761"/>
<atom elementType="O" id="a48" x3="1.4166" y3="1.54086" z3="0.38037"/>
</atomArray>
<bondArray/>
<formula concise="C13H17N2O14P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">470.09162199999986</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">-3</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/13C.2N.14O.2P.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;34;35;36;38;42;45;33;39;7;11;13;14;15;22;24;26;27;28;40;46;47;48;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;37;41;43;44/rA:48nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0O0H0C0H0H0C0O0O0O0/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;1.508,2.4257,2.5408;1.4683,3.2547,4.6629;2.4623,2.1461,2.6467;-1.1004,4.1475,4.5089;-1.3538,3.444,5.2743;-.4491,4.8944,4.9124;-2.3833,4.8161,3.981;-2.7104,4.6932,2.7721;-3.2057,5.5793,4.8676;1.4166,1.5409,.3804;</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=52U.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=16GB</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=52U.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 42 42 42 45 45</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 39 48 36 37 38 42 39 40 41 43 44 45 46 47</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 1.2584 1.4196 1.1027 1.3487 1.54 1.3487 1.2584 1.0 1.07 1.07 1.54 1.2584 1.43</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="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="87">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 39 33 33 36 35 35 38 36 36 39 34 34 38 36 36 36 43 43 44 42 42 46</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="87">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 42 42 42 42 42 42 45 45 45</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="87">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 39 48 48 36 37 37 38 42 42 39 40 40 38 41 41 43 44 45 44 45 45 46 47 47</array>
<array dataType="xsd:double" dictRef="cc:angle" size="87">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 116.2445 121.8186 121.8139 121.8759 119.062 119.062 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 120.2269 119.8865 119.8865</array>
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</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="111">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="111">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 33 48 48 33 33 37 37 35 35 42 42 35 35 35 38 38 38 36 36 40 40 36 36 43 43 44 44</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="111">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 34 34 35 35 35 35 36 36 36 36 36 36 36 36 36 36 38 38 38 38 42 42 42 42 42 42</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="111">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 39 39 39 39 36 36 36 36 38 38 38 38 42 42 42 42 42 42 39 39 39 39 45 45 45 45 45 45</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="111">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 39 48 39 48 36 37 36 37 38 41 38 41 38 42 38 42 39 40 39 40 43 44 45 43 44 45 34 41 34 41 46 47 46 47 46 47</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">682</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">682</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1159</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">682</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3858.1531806213</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 257</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 0.00168 0.00237 0.00317 0.00383 0.00480 0.00569 0.00784 0.00917 0.01076 0.01381 0.01456 0.01494 0.01542 0.01622 0.01826 0.01926 0.02163 0.02331 0.02495 0.02806 0.02997 0.03587 0.03720 0.04030 0.04405 0.04719 0.04850 0.05497 0.05619 0.05748 0.05860 0.06061 0.06275 0.06428 0.06891 0.07193 0.07699 0.07877 0.08383 0.09032 0.09928 0.10151 0.10233 0.10586 0.10603 0.10995 0.11816 0.13482 0.14147 0.14872 0.15595 0.15714 0.15922 0.15989 0.16002 0.16052 0.16124 0.16151 0.16462 0.16815 0.17131 0.17643 0.18015 0.18595 0.19392 0.19689 0.19937 0.20467 0.21360 0.21548 0.22244 0.23001 0.23050 0.23390 0.24011 0.24336 0.24654 0.24972 0.25083 0.25470 0.25749 0.26524 0.26626 0.26942 0.28190 0.28338 0.28680 0.29170 0.29523 0.30570 0.31192 0.31601 0.32041 0.33250 0.33920 0.34989 0.35260 0.35273 0.35757 0.36609 0.36897 0.37130 0.37202 0.37214 0.37222 0.37225 0.37226 0.37253 0.37275 0.37279 0.37291 0.37407 0.37668 0.37792 0.38616 0.39933 0.40468 0.41005 0.41358 0.41863 0.42822 0.43706 0.44395 0.47702 0.47895 0.48528 0.50304 0.52625 0.52943 0.55085 0.56147 0.56962 0.61162 0.79545 0.79798 0.80607 0.84452</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda">-1.21539720e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="247">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 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
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<module cmlx:templateRef="preddelta">
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<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.stoich">
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</module>
<module cmlx:templateRef="l202.orient">
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<bondArray/>
<formula concise="C13H17N2O14P2"/>
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<module cmlx:templateRef="l601.state">
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</module>
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<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="-3" id="mol.l202.orient" spinMultiplicity="1">
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2.731788 4.033014 2.745437 4.709095 1.096387 1.764517 0.000000 5.948231 6.250127 5.142064 5.068449 5.731364 5.842722 4.674145 4.145858 4.946661 3.686390 3.372880 4.542396 5.681906 5.187641 4.030043 5.151646 5.149339 5.393529 6.060355 5.666338 6.590995 7.380595 8.115855 7.212979 8.440700 9.078078 8.259685 9.474430 10.842427 11.016499 11.438188 11.254297 4.267668 5.164745 2.894501 2.540783 2.542464 3.872635 4.926980 4.391312 5.841194 1.535093 2.165473 2.144714 0.000000 6.138328 6.286578 4.990776 5.077033 5.382388 5.723112 4.421602 4.406093 5.299240 4.200899 3.411539 4.280508 5.627747 4.599295 3.721875 4.642515 4.690666 4.649457 5.643308 6.076672 6.758505 7.246442 8.072996 7.390511 8.732764 9.251094 8.759576 9.730759 11.123909 11.408804 11.700802 11.456869 4.314587 5.271708 3.060951 3.009742 2.544673 4.323666 5.206507 4.952842 6.128640 2.390916 3.283374 2.667204 1.262733 0.000000 6.161436 6.746883 5.824281 5.260367 6.546235 5.961900 5.194866 4.045234 4.606692 3.617145 3.249406 4.328521 5.227545 5.295493 3.650224 4.814640 4.718175 5.303665 5.611882 5.785984 7.113162 7.906764 8.560972 7.298821 8.524784 9.349593 8.248639 9.422403 10.792639 10.931789 11.309485 11.316132 5.067702 6.042188 3.730912 3.466731 3.238015 4.773524 5.836443 5.226163 6.752703 2.398520 2.495878 3.098304 1.261452 2.240254 0.000000 4.299804 2.992668 2.728777 4.883587 2.650204 5.713147 4.099570 5.662044 6.525376 5.219226 6.299809 7.536238 8.403280 7.315170 8.397979 9.560914 10.164871 9.380132 10.202668 4.360120 2.464229 3.676102 4.200176 5.401010 5.738464 5.246997 5.872168 7.274054 8.185046 8.313865 9.153651 8.019791 2.288752 1.230855 3.530557 4.066475 4.355418 3.580383 2.281676 4.549111 2.475363 5.570173 6.044668 5.975014 6.355150 6.377673 7.227265 0.000000</array>
</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C13H17N2O14P2(3-)</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="-3" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-1.758209" y3="0.106371" z3="0.072982">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="-1.85615" y3="-1.007589" z3="-0.996568">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-0.420222" y3="-1.092397" z3="-1.518947">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-0.551994" y3="0.947611" z3="-0.36397">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="-0.398435" y3="-1.3908" z3="-2.568924">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a6" x3="-0.88211" y3="1.88553" z3="-0.821334">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="0.115041" y3="0.192969" z3="-1.395087">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a8" x3="0.380266" y3="1.215875" z3="0.811721">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="-0.088243" y3="1.957702" z3="1.46843">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a10" x3="0.547092" y3="0.301814" z3="1.388803">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a11" x3="1.672247" y3="1.646982" z3="0.395808">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a12" x3="1.862728" y3="3.123925" z3="-0.268367">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a13" x3="1.055119" y3="4.137118" z3="0.507877">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a14" x3="1.678406" y3="3.068337" z3="-1.766159">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a15" x3="3.444038" y3="3.234457" z3="0.090707">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="4.184828" y3="4.272111" z3="-0.56641">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="5.188034" y3="4.256894" z3="-0.141251">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="4.237476" y3="4.081273" z3="-1.641348">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="3.728221" y3="5.2499" z3="-0.384017">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="-1.578652" y3="-0.345954" z3="1.055795">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="-2.207782" y3="-1.94934" z3="-0.568125">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a22" x3="-2.652853" y3="-0.615601" z3="-2.094051">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="-3.575214" y3="-0.575457" z3="-1.766175">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a24" x3="-2.912948" y3="0.931662" z3="0.135787">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a25" x3="-4.308821" y3="0.257348" z3="0.659514">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a26" x3="-4.892814" y3="-0.586218" z3="-0.456292">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a27" x3="-4.107756" y3="-0.390229" z3="2.004712">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a28" x3="-5.108586" y3="1.658051" z3="0.785196">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="-6.531917" y3="1.578388" z3="0.964425">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-6.775537" y3="0.992848" z3="1.855675">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="-6.886027" y3="2.600445" z3="1.092796">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a32" x3="-7.000922" y3="1.132489" z3="0.083687">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a33" x3="0.421183" y3="-2.062593" z3="-0.757336">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="0.084277" y3="-3.390356" z3="-0.867155">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="1.591242" y3="-1.671113" z3="-0.144206">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a36" x3="2.412219" y3="-2.525384" z3="0.506108">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="1.822097" y3="-0.616705" z3="-0.238272">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="2.048932" y3="-3.928865" z3="0.530322">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a39" x3="0.899956" y3="-4.252733" z3="-0.176348">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a40" x3="2.686182" y3="-4.816526" z3="1.104304">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="0.645124" y3="-5.236642" z3="-0.225771">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a42" x3="3.671851" y3="-2.108224" z3="1.216675">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="3.549024" y3="-2.255056" z3="2.293853">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="4.491306" y3="-2.759123" z3="0.889737">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a45" x3="4.077932" y3="-0.655085" z3="0.933845">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a46" x3="4.353407" y3="-0.357342" z3="-0.261963">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a47" x3="4.123059" y3="0.143302" z3="1.909449">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a48" x3="-0.873836" y3="-3.783173" z3="-1.532525">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C13H17N2O14P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">470.09162199999986</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/13C.2N.14O.2P.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;34;35;36;38;42;45;33;39;7;11;13;14;15;22;24;26;27;28;40;46;47;48;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;37;41;43;44/rA:48nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0O0H0C0H0H0C0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7582,.1064,.073;-1.8561,-1.0076,-.9966;-.4202,-1.0924,-1.5189;-.552,.9476,-.364;-.3984,-1.3908,-2.5689;-.8821,1.8855,-.8213;.115,.193,-1.3951;.3803,1.2159,.8117;-.0882,1.9577,1.4684;.5471,.3018,1.3888;1.6722,1.647,.3958;1.8627,3.1239,-.2684;1.0551,4.1371,.5079;1.6784,3.0683,-1.7662;3.444,3.2345,.0907;4.1848,4.2721,-.5664;5.188,4.2569,-.1413;4.2375,4.0813,-1.6413;3.7282,5.2499,-.384;-1.5787,-.346,1.0558;-2.2078,-1.9493,-.5681;-2.6529,-.6156,-2.0941;-3.5752,-.5755,-1.7662;-2.9129,.9317,.1358;-4.3088,.2573,.6595;-4.8928,-.5862,-.4563;-4.1078,-.3902,2.0047;-5.1086,1.6581,.7852;-6.5319,1.5784,.9644;-6.7755,.9928,1.8557;-6.886,2.6004,1.0928;-7.0009,1.1325,.0837;.4212,-2.0626,-.7573;.0843,-3.3904,-.8672;1.5912,-1.6711,-.1442;2.4122,-2.5254,.5061;1.8221,-.6167,-.2383;2.0489,-3.9289,.5303;.9,-4.2527,-.1763;2.6862,-4.8165,1.1043;.6451,-5.2366,-.2258;3.6719,-2.1082,1.2167;3.549,-2.2551,2.2939;4.4913,-2.7591,.8897;4.0779,-.6551,.9338;4.3534,-.3573,-.262;4.1231,.1433,1.9094;-.8738,-3.7832,-1.5325;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1502521 0.0988905 0.0678772</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 8 1 6 1 1 6 8 8 8</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005490817 0.016799792 -0.008374930</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005303736 -0.013605212 -0.023699944</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.047168929 0.015082374 0.000490436</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.007809822 0.014304518 -0.011349059</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.008694629 0.008440464 -0.009021570</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.020145395 0.001412005 0.009940426</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.018538140 -0.063237980 0.006093733</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.021595181 0.010040236 -0.018126280</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.015231043 -0.008634424 -0.002944913</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004962390 0.000237476 0.018820142</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.042821201 0.039749830 -0.037660506</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.046368780 -0.037469277 -0.086113946</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.106661911 0.035699415 0.012497164</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.045591545 0.023795216 0.104240334</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.008790529 -0.059819418 0.006571514</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001280091 -0.003328491 -0.002804966</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000893880 0.011380652 0.010508928</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.009155275 0.001315065 -0.013117690</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.015903099 -0.003304709 -0.004622513</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000184583 0.000048663 0.014248059</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006681548 -0.008426615 0.012793338</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.009893652 0.019990228 0.005726316</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002450168 -0.007083028 0.002930902</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.025395051 -0.053486441 0.011841789</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.067922536 -0.009035019 0.082098963</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.028033224 0.015961730 -0.110654457</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.115376523 -0.014756801 -0.010072285</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002834446 0.056140780 0.023107072</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002852097 0.002030553 -0.000087874</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.013066693 0.003134356 -0.007496688</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.010663951 -0.009410080 -0.006687946</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004362011 -0.005952575 0.015415873</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001950299 0.025352582 0.029276443</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.059667191 -0.032976246 -0.037240579</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005660243 -0.001466864 0.038937855</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.107279719 0.024703687 -0.036994908</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.022646535 -0.013283665 -0.000170580</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.048653844 -0.009008410 0.046535496</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.032755820 -0.008558164 -0.052943995</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.010788621 -0.003024272 -0.010536614</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.014473962 -0.007381523 -0.004283135</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.017478905 -0.003172286 -0.044193991</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004706452 -0.008139820 0.015005545</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.008146296 0.011067601 0.007850818</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.068832647 0.053825236 0.031739881</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003245741 0.044389277 0.062578413</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.070020350 -0.059927275 -0.056766344</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000246777 0.009586859 0.026716271</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.115376523</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.034068016</scalar>
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</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2351.09877574</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT382949.400S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Thu Feb  6 12:09:18 2025</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 O H C H H C O O O</array>
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</module>
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<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 O H C H H C O O O</array>
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</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-3.00000</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">
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<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-365.1041 -289.4404 -246.8714</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-20.6705 -14.3906 6.4323</array>
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<array dataType="xsd:double" dictRef="cc:octapole" size="10">-219.3280 -42.3934 -15.8595 -84.7495 157.0328 -89.0829 -12.7340 0.0941 -25.9898 21.2457</array>
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</list>
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<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-1-46</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(C13H17N2O14P2)]</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>
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<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="-3" id="mol.l202.orient" spinMultiplicity="1">
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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>
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</atom>
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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>
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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>
<atom elementType="N" id="a39" x3="0.878737" y3="1.827665" z3="3.029561">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a40" x3="0.825491" y3="2.955083" z3="4.997968">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="1.690957" y3="1.31403" z3="3.36413">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a42" x3="-1.366664" y3="4.635717" z3="4.167911">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<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="a45" x3="-2.365817" y3="5.516467" z3="3.404706">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a46" x3="-1.919227" y3="6.176692" z3="2.425341">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a47" x3="-3.560754" y3="5.535533" z3="3.808468">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a48" x3="1.052959" y3="0.703702" z3="1.051582">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C13H17N2O14P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">470.09162199999986</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/13C.2N.14O.2P.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;34;35;36;38;42;45;33;39;7;11;13;14;15;22;24;26;27;28;40;46;47;48;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;37;41;43;44/rA:48nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0O0H0C0H0H0C0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1421,.6242,.1116;-1.6403,.4877,-.2352;-1.1269,1.9178,-.053;-3.4651,2.097,-.1713;-.2963,2.129,-.7294;-4.0211,2.196,-1.1088;-2.1992,2.7585,-.3654;-4.2384,2.7177,.9863;-5.2649,2.3343,.9678;-3.7859,2.4443,1.9438;-4.2253,4.1413,.9496;-5.0558,4.9333,-.2088;-6.4089,4.288,-.3938;-4.1994,5.1473,-1.434;-5.1767,6.3197,.6308;-5.5896,7.4833,-.0993;-5.7053,8.2847,.6298;-4.8306,7.7614,-.835;-6.5467,7.3075,-.6003;-3.2943,.3917,1.1726;-1.1381,-.2296,.4186;-1.4408,.1671,-1.5955;-1.7544,-.7537,-1.7117;-3.9818,-.2049,-.6796;-3.865,-1.825,-.4814;-2.6127,-2.314,-1.1817;-4.0546,-2.1926,.9672;-5.1764,-2.174,-1.3621;-5.3624,-3.55,-1.7311;-5.3992,-4.1856,-.8416;-6.3151,-3.6042,-2.2565;-4.5564,-3.8778,-2.3925;-.6582,2.1966,1.3369;.4625,1.5214,1.7571;-1.1959,3.2221,2.0835;-.7634,3.5465,3.3222;-1.9893,3.7731,1.5928;.3427,2.7887,3.8742;.8787,1.8277,3.0296;.8255,2.9551,4.998;1.691,1.314,3.3641;-1.3667,4.6357,4.1679;-1.8557,4.192,5.0402;-.5604,5.28,4.5381;-2.3658,5.5165,3.4047;-1.9192,6.1767,2.4253;-3.5608,5.5355,3.8085;1.053,.7037,1.0516;</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 = -3 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 42 42 42 45 45</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 39 48 36 37 38 42 39 40 41 43 44 45 46 47</array>
<array dataType="xsd:double" dictRef="cc:distance" size="49">1.5474 1.5341 1.0967 1.4207 1.5303 1.0928 1.4117 1.0918 1.3979 1.4931 1.0945 1.4414 1.5242 1.0959 1.0938 1.4241 1.6306 1.5104 1.5101 1.6253 1.4343 1.0897 1.093 1.0945 0.9797 1.6363 1.5158 1.5064 1.6178 1.4368 1.0939 1.0893 1.0929 1.3742 1.3778 1.3734 1.2309 1.3516 1.0835 1.4499 1.5052 1.3872 1.2343 1.0176 1.0941 1.0964 1.5351 1.2627 1.2615</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="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="87">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 39 33 33 36 35 35 38 36 36 39 34 34 38 36 36 36 43 43 44 42 42 46</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="87">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 42 42 42 42 42 42 45 45 45</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="87">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 39 48 48 36 37 37 38 42 42 39 40 40 38 41 41 43 44 45 44 45 45 46 47 47</array>
<array dataType="xsd:double" dictRef="cc:angle" size="87">104.3386 109.4427 113.409 110.6509 109.4575 109.4534 102.5002 111.7022 111.9117 112.8305 106.2338 111.2545 111.2323 106.1461 112.9955 109.2018 107.5608 109.6648 110.5967 106.2909 110.9595 106.8164 110.8537 111.1543 111.5677 108.6545 110.6807 112.5128 108.3439 110.9733 105.5868 119.9433 109.6214 110.8793 94.8913 117.98 111.165 109.8999 116.7738 106.6564 110.4337 110.763 109.69 109.3626 109.8756 106.4107 117.9124 108.8076 110.4324 95.1512 118.003 110.3988 111.641 116.8337 110.6065 106.5425 110.3165 109.5025 110.0366 109.7722 116.6733 121.3959 121.2181 114.8902 122.846 122.2638 123.3938 114.7609 121.8338 117.8822 124.077 118.0382 115.1504 125.0668 119.7756 126.9802 115.72 117.2517 109.4904 108.6734 113.3752 107.3273 109.7638 108.0186 117.0902 117.7809 125.1254</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="111">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="111">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 33 48 48 33 33 37 37 35 35 42 42 35 35 35 38 38 38 36 36 40 40 36 36 43 43 44 44</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="111">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 34 34 35 35 35 35 36 36 36 36 36 36 36 36 36 36 38 38 38 38 42 42 42 42 42 42</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="111">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 39 39 39 39 36 36 36 36 38 38 38 38 42 42 42 42 42 42 39 39 39 39 45 45 45 45 45 45</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="111">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 39 48 39 48 36 37 36 37 38 41 38 41 38 42 38 42 39 40 39 40 43 44 45 43 44 45 34 41 34 41 46 47 46 47 46 47</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="111">24.8682 145.9313 -88.5736 -93.573 27.4901 152.9852 143.9014 -95.0355 30.4597 104.1607 -11.4223 -132.3905 -138.2263 106.1906 -14.7776 -17.5216 -133.1046 105.9272 67.1108 -176.8392 -55.4089 -149.2209 -30.5475 89.6803 90.495 -150.8316 -30.6038 -31.6618 87.0116 -152.7606 -69.8445 179.0491 55.8966 24.9945 144.9984 -97.373 66.7596 -122.8029 -56.3981 114.0394 -175.0463 -4.6088 -8.3564 -126.4687 112.4866 -73.5846 45.2632 163.1259 49.7165 168.5644 -73.573 168.3603 -72.7919 45.0708 69.9504 -52.0344 -169.2185 42.7112 -89.285 157.2446 166.1869 -80.5756 51.8943 174.8167 -66.0548 55.9005 -76.6181 54.3912 169.7782 167.4054 55.1411 -78.2096 57.4869 176.4175 -64.4871 178.6006 -1.3793 8.1449 -171.835 -177.0706 1.7159 -7.0666 171.72 -4.4032 178.2062 175.5769 -1.8137 1.3429 -178.0604 -177.3601 3.2366 2.4136 -178.5692 -178.1463 0.8709 112.8674 -130.1897 -10.0716 -66.5351 50.4079 170.526 -0.8053 176.5502 -179.8786 -2.523 -62.3048 118.3409 174.9072 -4.4471 58.1848 -121.1695</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="111">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">0.00132 0.00138 0.00159 0.00198 0.00273 0.00319 0.00414 0.00496 0.00583 0.00652 0.00690 0.00791 0.01057 0.01154 0.01236 0.01276 0.01333 0.01505 0.02012 0.02287 0.02336 0.03033 0.03376 0.03605 0.04154 0.04664 0.04828 0.04904 0.04966 0.05035 0.05456 0.05657 0.05795 0.05966 0.06183 0.06859 0.07267 0.07355 0.07374 0.07919 0.08558 0.08567 0.08579 0.08596 0.08599 0.09668 0.10345 0.11026 0.11578 0.11903 0.12843 0.12855 0.12941 0.13303 0.14364 0.14621 0.14821 0.15442 0.15936 0.16026 0.16713 0.16959 0.17374 0.17738 0.18061 0.18465 0.18658 0.18870 0.19074 0.19117 0.19185 0.19305 0.19402 0.20121 0.20348 0.20563 0.20735 0.20890 0.22065 0.22251 0.22545 0.22966 0.23451 0.24023 0.25382 0.25957 0.26241 0.27164 0.27528 0.29142 0.29484 0.29758 0.31010 0.32876 0.33371 0.33582 0.33808 0.34111 0.34196 0.34315 0.34389 0.34433 0.34451 0.34581 0.34637 0.34878 0.35051 0.35395 0.35576 0.35620 0.35712 0.35808 0.36228 0.36716 0.37422 0.37671 0.37801 0.38995 0.40307 0.41084 0.42368 0.42997 0.43509 0.45191 0.45654 0.45865 0.50420 0.51134 0.52297 0.52712 0.54743 0.55757 0.58167 0.58301 0.72856 0.76024 0.77130 0.80024</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 76.60 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">0.00021156 0.00000006</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000005 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="247">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 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
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</module>
<module cmlx:templateRef="l103.itemconverge">
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<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
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</list>
</module>
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<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
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<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="110">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="110">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 33 48 48 33 33 37 37 35 35 42 42 35 35 35 38 38 38 36 36 40 40 36 36 43 43 44</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="110">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 34 34 35 35 35 35 36 36 36 36 36 36 36 36 36 36 38 38 38 38 42 42 42 42 42</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="110">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 39 39 39 39 36 36 36 36 38 38 38 38 42 42 42 42 42 42 39 39 39 39 45 45 45 45 45</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="110">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 39 48 39 48 36 37 36 37 38 41 38 41 38 42 38 42 39 40 39 40 43 44 45 43 44 45 34 41 34 41 46 47 46 47 46</array>
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<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
</module>
<scalar dictRef="l103.converged.count">1</scalar>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">6-31+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">682</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">682</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">682</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1159</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">682</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">127</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">127</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3918.5091310212</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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3.113001 4.624882 4.604766 5.030905 4.725308 5.154326 5.714960 5.767146 5.812534 6.986650 7.709593 7.656202 7.632329 9.186939 10.296556 11.188319 10.322404 10.410943 3.650726 3.013304 2.774985 1.857950 2.564056 1.515808 0.000000 3.081973 3.802439 5.148506 4.477042 5.973135 4.854935 5.452593 4.913770 4.685814 4.746143 6.336184 7.291285 7.027991 7.724041 8.592517 9.854696 10.611909 10.145490 9.945834 2.701623 3.558120 4.355157 3.812807 2.582216 1.506433 2.590612 0.000000 3.760317 4.567128 5.903795 4.752667 6.536906 4.527227 5.846912 5.506698 5.075475 5.847257 6.792013 7.201250 6.649356 7.386581 8.724377 9.748216 10.659863 9.955351 9.610287 4.068131 4.822801 4.414769 3.721462 2.402124 1.617835 2.573828 2.585407 0.000000 5.074425 5.691710 7.117095 6.158084 7.675952 5.933261 7.188096 6.923367 6.474475 7.205700 8.224131 8.624299 8.019891 8.779831 10.150153 11.155637 12.072869 11.359327 10.980379 5.314722 5.787203 5.405090 4.564791 3.768532 2.603896 3.064411 3.291535 1.436781 0.000000 5.397908 6.028051 7.491752 6.607674 8.119500 6.534197 7.660765 7.234992 6.767629 7.369966 8.597915 9.147277 8.545301 9.428387 10.610355 11.694002 12.560603 11.960518 11.552820 5.425846 5.949425 5.931607 5.081284 4.228635 2.838388 3.373912 3.008682 2.089772 1.093862 0.000000 5.792663 6.533224 7.890813 6.706266 8.451454 6.342083 7.810279 7.402369 6.838427 7.786051 8.639383 8.869471 8.109580 9.041131 10.397903 11.318625 12.249476 11.549923 11.039151 6.070491 6.733883 6.198283 5.405696 4.414302 3.509961 4.065390 4.182644 2.035195 1.089254 1.782852 0.000000 5.342197 5.675875 7.129107 6.467090 7.549580 6.231050 7.328465 7.417475 7.098142 7.704925 8.694019 9.091427 8.608573 9.082960 10.654365 11.636188 12.585037 11.746177 11.501580 5.703665 5.735566 5.167597 4.251416 4.093235 2.888746 2.773022 3.792020 2.085489 1.092928 1.791714 1.785048 0.000000 3.184899 2.521213 1.493082 3.187968 2.098792 4.158166 2.363898 3.634827 4.623453 3.195652 4.081158 5.405286 6.359171 5.378176 6.157562 7.370886 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7.619061 7.022448 8.610548 9.851323 9.930466 10.633707 10.107705 2.403059 2.837842 1.351551 0.000000 3.665830 3.775885 2.625720 2.845908 3.310879 3.730131 2.215364 2.557286 3.631777 2.262010 2.355587 3.740972 4.872764 3.991819 4.191703 5.439734 5.923759 5.465682 6.170220 3.648700 4.257305 4.844491 5.609560 4.995800 6.257647 6.718518 6.343928 7.365893 8.720921 8.994142 9.378338 9.000500 2.079082 3.332965 1.083475 2.131994 0.000000 5.566562 5.110276 4.282730 5.598624 4.694327 6.650200 4.943344 5.415901 6.332395 4.570685 5.590175 7.100311 8.127007 7.373733 7.311140 8.545226 8.792702 8.583017 9.375807 5.125694 4.821278 6.322328 6.939040 6.957057 7.613284 7.767531 7.252626 9.083428 10.205354 10.190735 11.080693 10.378663 2.791165 2.470386 2.400398 1.449939 3.407725 0.000000 5.111731 4.335879 3.678745 5.402494 3.949798 6.424176 4.676076 5.581401 6.500102 4.828883 5.977494 7.439791 8.419135 7.532035 7.912123 9.144151 9.529040 9.096204 9.916766 4.787964 3.888078 5.434038 6.006419 6.443106 6.940523 6.861333 6.689779 8.483190 9.515045 9.516219 10.449800 9.565151 2.315920 1.373405 2.672764 2.395083 3.751650 1.387234 0.000000 6.712015 6.289233 5.513649 6.772509 5.894325 7.833157 6.160582 6.464729 7.329406 5.554643 6.580803 8.100190 9.120517 8.451404 8.149850 9.361654 9.494084 9.440125 10.229071 6.178769 5.913430 7.508831 8.088968 8.082694 8.652867 8.818852 8.158458 10.138066 11.219975 11.128230 12.109450 11.413694 4.022446 3.562376 3.556866 2.383743 4.493067 1.234295 2.269038 0.000000 5.866264 4.973469 4.470126 6.300569 4.622757 7.308383 5.579334 6.540758 7.427430 5.769831 6.987533 8.448873 9.411360 8.509591 8.927127 10.151942 10.524847 10.086247 10.931519 5.523262 4.366078 5.976717 6.473851 7.130118 7.450452 7.235216 7.145113 9.036815 9.968506 9.909852 10.948826 9.956084 3.226034 2.033395 3.689822 3.318010 4.767519 2.062192 1.017575 2.472147 0.000000 5.974782 6.055464 5.025992 5.447700 5.604702 6.390784 4.976715 4.695546 5.543775 3.949941 4.332876 5.731812 6.808376 6.298246 5.464792 6.644639 6.682627 6.840914 7.530431 5.540692 6.146612 7.293196 7.985407 7.332722 8.342511 8.858262 8.005922 9.563842 10.852263 10.916633 11.560956 11.211332 3.803373 4.342453 2.524282 1.505191 2.786232 2.533708 3.771317 2.884280 4.585708 0.000000 6.218950 6.449726 5.625312 5.842897 6.322656 6.817903 5.602977 4.927992 5.626577 4.045776 4.727660 6.192093 7.090075 6.951361 5.916049 7.154668 7.142939 7.490584 7.970412 5.609860 6.436242 7.772052 8.370165 7.521271 8.410052 9.033989 7.885903 9.619911 10.866833 10.832241 11.571894 11.298746 4.373808 4.825490 3.180886 2.135752 3.475360 2.856913 4.136444 2.953075 4.865284 1.094056 0.000000 6.923481 6.849542 5.718640 6.383301 6.143632 7.305763 5.752128 5.719034 6.599666 5.017492 5.254029 6.546822 7.714359 6.994675 6.136630 7.186971 7.125507 7.298071 8.145502 6.534169 6.903543 8.033473 8.768753 8.307426 9.305608 9.725997 8.988810 10.567890 11.846140 11.914364 12.578153 12.160003 4.445662 4.786130 3.265453 2.127066 3.603753 2.731788 4.033014 2.745437 4.709095 1.096387 1.764517 0.000000 5.948231 6.250127 5.142064 5.068449 5.731364 5.842722 4.674145 4.145858 4.946661 3.686390 3.372880 4.542396 5.681906 5.187641 4.030043 5.151646 5.149339 5.393529 6.060355 5.666338 6.590995 7.380595 8.115855 7.212979 8.440700 9.078078 8.259685 9.474430 10.842427 11.016499 11.438188 11.254297 4.267668 5.164745 2.894501 2.540783 2.542464 3.872635 4.926980 4.391312 5.841194 1.535093 2.165473 2.144714 0.000000 6.138328 6.286578 4.990776 5.077033 5.382388 5.723112 4.421602 4.406093 5.299240 4.200899 3.411539 4.280508 5.627747 4.599295 3.721875 4.642515 4.690666 4.649457 5.643308 6.076672 6.758505 7.246442 8.072996 7.390511 8.732764 9.251094 8.759576 9.730759 11.123909 11.408804 11.700802 11.456869 4.314587 5.271708 3.060951 3.009742 2.544673 4.323666 5.206507 4.952842 6.128640 2.390916 3.283374 2.667204 1.262733 0.000000 6.161436 6.746883 5.824281 5.260367 6.546235 5.961900 5.194866 4.045234 4.606692 3.617145 3.249406 4.328521 5.227545 5.295493 3.650224 4.814640 4.718175 5.303665 5.611882 5.785984 7.113162 7.906764 8.560972 7.298821 8.524784 9.349593 8.248639 9.422403 10.792639 10.931789 11.309485 11.316132 5.067702 6.042188 3.730912 3.466731 3.238015 4.773524 5.836443 5.226163 6.752703 2.398520 2.495878 3.098304 1.261452 2.240254 0.000000 4.299804 2.992668 2.728777 4.883587 2.650204 5.713147 4.099570 5.662044 6.525376 5.219226 6.299809 7.536238 8.403280 7.315170 8.397979 9.560914 10.164871 9.380132 10.202668 4.360120 2.464229 3.676102 4.200176 5.401010 5.738464 5.246997 5.872168 7.274054 8.185046 8.313865 9.153651 8.019791 2.288752 1.230855 3.530557 4.066475 4.355418 3.580383 2.281676 4.549111 2.475363 5.570173 6.044668 5.975014 6.355150 6.377673 7.227265 0.000000</array>
</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C13H17N2O14P2(3-)</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="-3" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-1.758209" y3="0.106371" z3="0.072982">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="-1.85615" y3="-1.007589" z3="-0.996568">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-0.420222" y3="-1.092397" z3="-1.518947">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-0.551994" y3="0.947611" z3="-0.36397">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="-0.398435" y3="-1.3908" z3="-2.568924">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a6" x3="-0.88211" y3="1.88553" z3="-0.821334">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="0.115041" y3="0.192969" z3="-1.395087">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a8" x3="0.380266" y3="1.215875" z3="0.811721">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="-0.088243" y3="1.957702" z3="1.46843">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a10" x3="0.547092" y3="0.301814" z3="1.388803">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a11" x3="1.672247" y3="1.646982" z3="0.395808">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a12" x3="1.862728" y3="3.123925" z3="-0.268367">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a13" x3="1.055119" y3="4.137118" z3="0.507877">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a14" x3="1.678406" y3="3.068337" z3="-1.766159">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a15" x3="3.444038" y3="3.234457" z3="0.090707">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="4.184828" y3="4.272111" z3="-0.56641">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="5.188034" y3="4.256894" z3="-0.141251">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="4.237476" y3="4.081273" z3="-1.641348">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="3.728221" y3="5.2499" z3="-0.384017">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="-1.578652" y3="-0.345954" z3="1.055795">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="-2.207782" y3="-1.94934" z3="-0.568125">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a22" x3="-2.652853" y3="-0.615601" z3="-2.094051">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="-3.575214" y3="-0.575457" z3="-1.766175">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a24" x3="-2.912948" y3="0.931662" z3="0.135787">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a25" x3="-4.308821" y3="0.257348" z3="0.659514">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a26" x3="-4.892814" y3="-0.586218" z3="-0.456292">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a27" x3="-4.107756" y3="-0.390229" z3="2.004712">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a28" x3="-5.108586" y3="1.658051" z3="0.785196">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="-6.531917" y3="1.578388" z3="0.964425">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-6.775537" y3="0.992848" z3="1.855675">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="-6.886027" y3="2.600445" z3="1.092796">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a32" x3="-7.000922" y3="1.132489" z3="0.083687">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a33" x3="0.421183" y3="-2.062593" z3="-0.757336">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="0.084277" y3="-3.390356" z3="-0.867155">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="1.591242" y3="-1.671113" z3="-0.144206">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a36" x3="2.412219" y3="-2.525384" z3="0.506108">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="1.822097" y3="-0.616705" z3="-0.238272">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="2.048932" y3="-3.928865" z3="0.530322">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a39" x3="0.899956" y3="-4.252733" z3="-0.176348">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a40" x3="2.686182" y3="-4.816526" z3="1.104304">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="0.645124" y3="-5.236642" z3="-0.225771">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a42" x3="3.671851" y3="-2.108224" z3="1.216675">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="3.549024" y3="-2.255056" z3="2.293853">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="4.491306" y3="-2.759123" z3="0.889737">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a45" x3="4.077932" y3="-0.655085" z3="0.933845">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a46" x3="4.353407" y3="-0.357342" z3="-0.261963">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a47" x3="4.123059" y3="0.143302" z3="1.909449">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a48" x3="-0.873836" y3="-3.783173" z3="-1.532525">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C13H17N2O14P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">470.09162199999986</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/13C.2N.14O.2P.17H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;34;35;36;38;42;45;33;39;7;11;13;14;15;22;24;26;27;28;40;46;47;48;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;37;41;43;44/rA:48nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0O0H0C0H0H0C0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7582,.1064,.073;-1.8561,-1.0076,-.9966;-.4202,-1.0924,-1.5189;-.552,.9476,-.364;-.3984,-1.3908,-2.5689;-.8821,1.8855,-.8213;.115,.193,-1.3951;.3803,1.2159,.8117;-.0882,1.9577,1.4684;.5471,.3018,1.3888;1.6722,1.647,.3958;1.8627,3.1239,-.2684;1.0551,4.1371,.5079;1.6784,3.0683,-1.7662;3.444,3.2345,.0907;4.1848,4.2721,-.5664;5.188,4.2569,-.1413;4.2375,4.0813,-1.6413;3.7282,5.2499,-.384;-1.5787,-.346,1.0558;-2.2078,-1.9493,-.5681;-2.6529,-.6156,-2.0941;-3.5752,-.5755,-1.7662;-2.9129,.9317,.1358;-4.3088,.2573,.6595;-4.8928,-.5862,-.4563;-4.1078,-.3902,2.0047;-5.1086,1.6581,.7852;-6.5319,1.5784,.9644;-6.7755,.9928,1.8557;-6.886,2.6004,1.0928;-7.0009,1.1325,.0837;.4212,-2.0626,-.7573;.0843,-3.3904,-.8672;1.5912,-1.6711,-.1442;2.4122,-2.5254,.5061;1.8221,-.6167,-.2383;2.0489,-3.9289,.5303;.9,-4.2527,-.1763;2.6862,-4.8165,1.1043;.6451,-5.2366,-.2258;3.6719,-2.1082,1.2167;3.549,-2.2551,2.2939;4.4913,-2.7591,.8897;4.0779,-.6551,.9338;4.3534,-.3573,-.262;4.1231,.1433,1.9094;-.8738,-3.7832,-1.5325;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1502521 0.0988905 0.0678772</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">-2351.09877574</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= 7.04D-14 1.00D-09 XBig12= 1.22D+02 3.52D+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= 7.04D-14 1.00D-09 XBig12= 1.25D+01 4.27D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  2 Test12= 7.04D-14 1.00D-09 XBig12= 3.56D-01 3.92D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  3 Test12= 7.04D-14 1.00D-09 XBig12= 4.48D-03 4.78D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  4 Test12= 7.04D-14 1.00D-09 XBig12= 3.38D-05 3.79D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">144 vectors produced by pass  5 Test12= 7.04D-14 1.00D-09 XBig12= 2.12D-07 3.48D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">129 vectors produced by pass  6 Test12= 7.04D-14 1.00D-09 XBig12= 1.02D-09 2.47D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">34 vectors produced by pass  7 Test12= 7.04D-14 1.00D-09 XBig12= 3.94D-12 1.55D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 7.04D-14 1.00D-09 XBig12= 1.62D-14 9.04D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1030 with   147 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      355.15 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">PT63065.700S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Thu Feb  6 13:15:26 2025</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="127">-78.18683 -78.17892 -19.67909 -19.67269 -19.66624 -19.66444 -19.65992 -19.65050 -19.64156 -19.63851 -19.60701 -19.60345 -19.59922 -19.59794 -19.59762 -19.59672 -14.83800 -14.82358 -10.71578 -10.68184 -10.65880 -10.64883 -10.61879 -10.61713 -10.61195 -10.61162 -10.60434 -10.59106 -10.58762 -10.57175 -10.54884 -6.96729 -6.95921 -5.08577 -5.08500 -5.08321 -5.07765 -5.07698 -5.07518 -1.22171 -1.21032 -1.20289 -1.19541 -1.17823 -1.15979 -1.15921 -1.14658 -1.14404 -1.09676 -1.09283 -1.08454 -1.06168 -1.05637 -1.04774 -1.04600 -0.92379 -0.89563 -0.87096 -0.81497 -0.80842 -0.79372 -0.77754 -0.77320 -0.74126 -0.71025 -0.69388 -0.66118 -0.65163 -0.64389 -0.63115 -0.61142 -0.60565 -0.59515 -0.58523 -0.58132 -0.57827 -0.57357 -0.55984 -0.55455 -0.54879 -0.54298 -0.53751 -0.53567 -0.53275 -0.52697 -0.52513 -0.51738 -0.51677 -0.50951 -0.50259 -0.49966 -0.49538 -0.49034 -0.48631 -0.48419 -0.47662 -0.46863 -0.46295 -0.45483 -0.44430 -0.43687 -0.43325 -0.42912 -0.42505 -0.42234 -0.41105 -0.39902 -0.39125 -0.38948 -0.38832 -0.38509 -0.38464 -0.38267 -0.37832 -0.37612 -0.36377 -0.36057 -0.35832 -0.35428 -0.34793 -0.34202 -0.33619 -0.33292 -0.33009 -0.32324 -0.32212 -0.29090</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="554">-0.00918 0.01249 0.01973 0.02320 0.02793 0.03469 0.03576 0.03666 0.03994 0.04341 0.04666 0.04998 0.05544 0.05869 0.06169 0.06363 0.06757 0.07246 0.07744 0.08082 0.08292 0.08514 0.08680 0.09278 0.09424 0.10453 0.10530 0.10644 0.10879 0.11523 0.11588 0.11918 0.12255 0.12466 0.12883 0.13259 0.13687 0.14271 0.14479 0.14799 0.15194 0.15337 0.15772 0.15978 0.16149 0.16415 0.16517 0.16786 0.17272 0.17634 0.17860 0.18098 0.18466 0.18640 0.19005 0.19229 0.19310 0.19713 0.19902 0.20279 0.20507 0.21113 0.21133 0.21487 0.21523 0.22190 0.22321 0.22496 0.22576 0.22945 0.23271 0.23503 0.23843 0.24206 0.24619 0.24849 0.25211 0.25462 0.25792 0.25910 0.26147 0.26431 0.26473 0.26826 0.27045 0.27209 0.27655 0.28109 0.28332 0.28784 0.28843 0.29178 0.29332 0.29638 0.29767 0.29980 0.30042 0.30517 0.30634 0.31210 0.31347 0.31464 0.31581 0.31678 0.31928 0.32123 0.32425 0.32678 0.33211 0.33359 0.33543 0.33648 0.33977 0.34175 0.34275 0.34806 0.35059 0.35300 0.35740 0.36164 0.36433 0.36611 0.36928 0.37018 0.37652 0.37839 0.38033 0.38192 0.38387 0.38669 0.39114 0.39321 0.39872 0.40147 0.40522 0.40710 0.40896 0.41130 0.41275 0.41524 0.42275 0.42465 0.43086 0.43478 0.43791 0.44198 0.44258 0.44808 0.45018 0.45782 0.45926 0.46276 0.46459 0.46730 0.47433 0.47572 0.47824 0.48814 0.48875 0.49581 0.49992 0.50755 0.51180 0.52234 0.52441 0.53178 0.53948 0.54314 0.55762 0.56031 0.57100 0.58511 0.60085 0.60305 0.61990 0.62906 0.63491 0.66181 0.66666 0.67948 0.70327 0.70391 0.71103 0.72198 0.72668 0.74458 0.74981 0.75740 0.76539 0.76676 0.77497 0.78379 0.78896 0.79408 0.79635 0.80587 0.81188 0.82757 0.82995 0.83530 0.84482 0.84654 0.85124 0.86403 0.86731 0.87264 0.87935 0.88511 0.89158 0.90353 0.90971 0.92325 0.92751 0.93954 0.95432 0.96999 0.97308 0.97987 0.98952 0.99388 1.00338 1.00776 1.01253 1.01618 1.03571 1.03919 1.04640 1.05113 1.05875 1.06562 1.07898 1.08764 1.09341 1.10681 1.11790 1.12885 1.13724 1.14398 1.14503 1.14916 1.16448 1.16737 1.16919 1.17619 1.18153 1.18263 1.18938 1.19425 1.20200 1.21265 1.22302 1.22835 1.23281 1.24818 1.25394 1.27044 1.27802 1.28356 1.28539 1.29627 1.30652 1.31950 1.32428 1.33030 1.33976 1.34255 1.34413 1.35065 1.35381 1.35784 1.36498 1.37066 1.37309 1.37929 1.38293 1.39061 1.39544 1.39876 1.39910 1.40288 1.40815 1.41383 1.41708 1.42461 1.42609 1.43204 1.43699 1.44118 1.44362 1.44780 1.45910 1.46124 1.46223 1.46623 1.46957 1.47321 1.47463 1.48052 1.48373 1.48743 1.50263 1.50623 1.51744 1.52105 1.52655 1.53947 1.54161 1.54851 1.55807 1.56103 1.57011 1.57891 1.58498 1.60001 1.60333 1.61627 1.62124 1.63498 1.63906 1.64641 1.65814 1.66940 1.67793 1.67971 1.69006 1.69902 1.70363 1.72064 1.72525 1.73851 1.74061 1.74598 1.75674 1.76364 1.77603 1.78741 1.79020 1.80416 1.80698 1.81532 1.82706 1.83083 1.83631 1.83984 1.84113 1.84871 1.85682 1.85913 1.86942 1.87539 1.87861 1.87961 1.88588 1.89247 1.89971 1.90351 1.91207 1.91807 1.91979 1.93178 1.93407 1.93884 1.94320 1.95039 1.95939 1.96348 1.97115 1.97359 1.98168 1.98657 1.99302 2.00025 2.00640 2.00890 2.00952 2.01137 2.02323 2.03071 2.03892 2.04594 2.05286 2.05726 2.05978 2.06509 2.07265 2.08228 2.08564 2.09284 2.09362 2.09695 2.10134 2.10401 2.11040 2.12827 2.13334 2.13863 2.14142 2.15582 2.16046 2.16764 2.18279 2.18703 2.19420 2.19928 2.20424 2.20979 2.21981 2.22986 2.23860 2.25197 2.27100 2.27257 2.28549 2.29288 2.29717 2.31766 2.32355 2.32524 2.32652 2.35234 2.35821 2.36503 2.36719 2.38177 2.38568 2.39846 2.41198 2.41794 2.43275 2.44010 2.46196 2.47984 2.48522 2.49154 2.52070 2.53215 2.54446 2.55647 2.56172 2.56323 2.58995 2.60202 2.61635 2.61845 2.62207 2.62921 2.63663 2.64111 2.64853 2.65645 2.66115 2.67091 2.67774 2.68720 2.69525 2.69685 2.70829 2.71114 2.71909 2.72510 2.73237 2.75264 2.75645 2.76527 2.77947 2.79132 2.79729 2.80962 2.82436 2.83486 2.84619 2.85253 2.86562 2.87226 2.87616 2.89680 2.89887 2.90422 2.91285 2.92996 2.93318 2.95170 2.96219 2.96592 2.98036 2.98375 2.99137 2.99731 3.01167 3.02049 3.03676 3.05093 3.06242 3.08376 3.09632 3.11387 3.12214 3.15566 3.16339 3.17103 3.19922 3.21407 3.25055 3.25889 3.26536 3.26932 3.31332 3.37773 3.38884 3.41113 3.43119 3.43565 3.43913 3.44704 3.45155 3.45413 3.49207 3.50839 3.51676 3.53767 3.54549 3.63175 3.65511 3.65948 3.70745 4.25167 4.27469 4.29352 4.31278 4.34018 4.36704 4.39182 4.39953 4.42771 4.43333 4.45585 4.47876 4.50348 4.53882 4.56406 4.59059 4.60378 4.60682 4.63864 4.64129 4.67226 4.70308 4.79763 4.82031 4.85285 4.90850 4.93295 4.98679 5.03607</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 O H C H H C O O O</array>
<array dataType="xsd:double" dictRef="x:charge" size="48">0.111545 0.156981 -0.264031 -0.400512 0.236509 0.218125 -0.351804 -0.275186 0.211191 0.207095 -0.784339 2.201147 -0.982875 -0.982244 -0.753436 -0.301922 0.187338 0.184652 0.181194 0.219774 0.219425 -0.626091 0.459564 -0.797934 2.244656 -1.021062 -0.926042 -0.734394 -0.282304 0.185177 0.190697 0.188108 -0.066285 0.743086 -0.087392 0.108643 0.221120 0.337875 -0.534395 -0.651627 0.417216 -0.186479 0.209645 0.208749 0.070098 -0.662686 -0.653035 -0.593534</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-3.00000</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="31">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 40 42 45 46 47 48</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="31">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 O C C O O O</array>
<array dataType="xsd:double" dictRef="x:charge" size="31">0.331320 0.376406 -0.027522 -0.182387 -0.351804 0.143099 -0.784339 2.201147 -0.982875 -0.982244 -0.753436 0.251263 -0.166527 -0.797934 2.244656 -1.021062 -0.926042 -0.734394 0.281677 -0.066285 0.743086 0.133728 0.108643 0.337875 -0.117179 -0.651627 0.231916 0.070098 -0.662686 -0.653035 -0.593534</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-3.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">365.180 -8.580 363.392 36.111 -7.534 336.887</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">291.446 -7.893 294.682 27.166 -7.113 283.097</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">-12.1718 -2.9970 -0.0013 -0.0001 0.0011 6.4749 16.7907 23.7795 27.6897</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
<array dataType="xsd:integer" dictRef="x:serial" size="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
<array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
<array dataType="xsd:double" dictRef="cc:frequency" size="138">16.0837 23.6432 27.3638 32.1979 35.4240 40.1894 48.4680 52.5314 57.4442 59.9099 67.5256 81.5453 89.8649 104.0524 110.3714 132.7324 144.3306 147.1224 153.7911 171.4016 175.9854 201.2693 208.7298 232.3274 241.0417 251.3552 269.1839 270.4526 299.2322 319.2897 326.7842 345.5686 357.0665 370.9170 381.9464 402.3366 423.7237 441.7490 443.4879 454.9000 458.6767 464.8431 471.3930 513.4502 527.6618 548.3950 579.2757 592.8136 611.3309 632.1867 634.9401 640.0508 679.1591 731.7849 755.6956 759.6912 764.9712 767.0372 784.6116 788.9152 796.4125 811.2305 832.9768 846.2795 867.7273 918.6956 950.8257 956.6298 963.9706 1014.7888 1027.6606 1070.4902 1076.0305 1077.2774 1082.1706 1090.4148 1108.4606 1123.6273 1142.1396 1153.1410 1166.1783 1183.4394 1183.9333 1185.0377 1197.4305 1199.7846 1202.9586 1214.7146 1215.1568 1217.4455 1248.1348 1259.9431 1284.6955 1291.3896 1307.9890 1318.7341 1334.4349 1336.4289 1348.2580 1377.5547 1395.0836 1407.4443 1424.1231 1428.6264 1435.4834 1440.6186 1450.6362 1461.2622 1474.1302 1483.3362 1484.9250 1494.0540 1494.4505 1495.8340 1496.7113 1500.5483 1515.0876 1574.2250 1674.3614 1720.7407 1732.5275 3075.3876 3079.1152 3080.8837 3091.2262 3095.0004 3120.2637 3130.3825 3139.9510 3148.7796 3154.4715 3155.6058 3162.1256 3192.5315 3199.6982 3275.9171 3574.4478 3580.4230</array>
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</property>
<property dictRef="cc:forces">
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