<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
<module dictRef="cc:jobList" id="jobList1">
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-EXP-3-18</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">49</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">49</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">120</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">120</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">659</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">141</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">141</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H20N2O12P2)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H20N2O12P2)]</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RM062X</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31+G(d,p)</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FOpt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">6-31+g(d,p)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scrf=(smd,solvent=water)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">geom=connectivity</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">m062x</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="-2" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-3.13609" y3="0.74391" z3="-0.14045"/>
<atom elementType="C" id="a2" x3="-1.61423" y3="0.74391" z3="-0.14045"/>
<atom elementType="C" id="a3" x3="-1.14546" y3="2.19177" z3="-0.14045"/>
<atom elementType="C" id="a4" x3="-3.60529" y3="2.18823" z3="-0.24404"/>
<atom elementType="H" id="a5" x3="-0.48597" y3="2.35883" z3="-0.96632"/>
<atom elementType="H" id="a6" x3="-4.21704" y3="2.33585" z3="-1.16924"/>
<atom elementType="O" id="a7" x3="-2.3732" y3="3.08134" z3="-0.27363"/>
<atom elementType="C" id="a8" x3="-4.5031" y3="2.54852" z3="0.95418"/>
<atom elementType="H" id="a9" x3="-5.52477" y3="2.34813" z3="0.70732"/>
<atom elementType="H" id="a10" x3="-4.21916" y3="1.96083" z3="1.80206"/>
<atom elementType="O" id="a11" x3="-4.35086" y3="3.93632" z3="1.26359"/>
<atom elementType="P" id="a12" x3="-5.18971" y3="4.8746" z3="0.10598"/>
<atom elementType="O" id="a13" x3="-6.82425" y3="4.37602" z3="0.04433"/>
<atom elementType="O" id="a14" x3="-4.47028" y3="4.66094" z3="-1.43053"/>
<atom elementType="O" id="a15" x3="-5.11347" y3="6.52512" z3="0.54653"/>
<atom elementType="C" id="a16" x3="-5.69595" y3="7.32262" z3="-0.48768"/>
<atom elementType="H" id="a17" x3="-5.80427" y3="8.32983" z3="-0.14316"/>
<atom elementType="H" id="a18" x3="-5.06247" y3="7.30676" z3="-1.34986"/>
<atom elementType="H" id="a19" x3="-6.65696" y3="6.92801" z3="-0.74388"/>
<atom elementType="H" id="a20" x3="-3.50909" y3="0.29414" z3="0.75592"/>
<atom elementType="H" id="a21" x3="-1.25225" y3="0.24622" z3="0.73487"/>
<atom elementType="O" id="a22" x3="-1.13046" y3="0.07878" z3="-1.31026"/>
<atom elementType="O" id="a23" x3="-3.63704" y3="-0.02605" z3="-1.23639"/>
<atom elementType="P" id="a24" x3="-4.42118" y3="-1.42401" z3="-0.64063"/>
<atom elementType="O" id="a25" x3="-3.88106" y3="-1.74656" z3="0.94945"/>
<atom elementType="O" id="a26" x3="-6.11175" y3="-1.16728" z3="-0.62728"/>
<atom elementType="O" id="a27" x3="-4.05488" y3="-2.75614" z3="-1.64827"/>
<atom elementType="C" id="a28" x3="-5.06379" y3="-3.75861" z3="-1.49981"/>
<atom elementType="H" id="a29" x3="-5.95098" y3="-3.45042" z3="-2.01246"/>
<atom elementType="H" id="a30" x3="-4.71414" y3="-4.68076" z3="-1.91487"/>
<atom elementType="H" id="a31" x3="-5.28118" y3="-3.89476" z3="-0.46101"/>
<atom elementType="N" id="a32" x3="-0.44987" y3="2.48942" z3="1.1199"/>
<atom elementType="C" id="a33" x3="0.83627" y3="2.13827" z3="1.32372"/>
<atom elementType="C" id="a34" x3="-1.06197" y3="3.12899" z3="2.13737"/>
<atom elementType="C" id="a35" x3="-0.39018" y3="3.41645" z3="3.35446"/>
<atom elementType="H" id="a36" x3="-2.11378" y3="3.41996" z3="1.97966"/>
<atom elementType="C" id="a37" x3="0.89595" y3="3.06533" z3="3.55831"/>
<atom elementType="N" id="a38" x3="1.50804" y3="2.42574" z3="2.54079"/>
<atom elementType="O" id="a39" x3="1.39644" y3="1.56161" z3="0.41313"/>
<atom elementType="O" id="a40" x3="1.46833" y3="3.25474" z3="4.66288"/>
<atom elementType="C" id="a41" x3="-1.26437" y3="-1.33533" z3="-1.14512"/>
<atom elementType="H" id="a42" x3="-1.67128" y3="-1.54452" z3="-0.17788"/>
<atom elementType="H" id="a43" x3="-1.91843" y3="-1.72204" z3="-1.89848"/>
<atom elementType="H" id="a44" x3="-0.30358" y3="-1.79753" z3="-1.23544"/>
<atom elementType="H" id="a45" x3="2.46227" y3="2.14606" z3="2.64673"/>
<atom elementType="C" id="a46" x3="-1.10041" y3="4.1475" z3="4.5089"/>
<atom elementType="H" id="a47" x3="-1.35019" y3="3.44468" z3="5.27608"/>
<atom elementType="H" id="a48" x3="-0.45059" y3="4.89713" z3="4.90976"/>
<atom elementType="H" id="a49" x3="-1.99392" y3="4.60862" z3="4.14298"/>
</atomArray>
<bondArray/>
<formula concise="C13H20N2O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">438.0928219999999</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">-2</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/13C.2N.12O.2P.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;28;33;34;35;37;41;46;32;38;7;11;13;14;15;22;23;25;26;27;39;40;12;24;5;6;9;10;17;18;19;20;21;29;30;31;36;42;43;44;45;47;48;49/rA:49nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0O0O0C0H0H0H0H0C0H0H0H0/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;-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;1.3964,1.5616,.4131;1.4683,3.2547,4.6629;-1.2644,-1.3353,-1.1451;-1.6713,-1.5445,-.1779;-1.9184,-1.722,-1.8985;-.3036,-1.7975,-1.2354;2.4623,2.1461,2.6467;-1.1004,4.1475,4.5089;-1.3502,3.4447,5.2761;-.4506,4.8971,4.9098;-1.9939,4.6086,4.143;</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=05U.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=05U.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="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="50">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 23 24 24 24 27 28 28 28 32 32 33 33 34 34 35 35 37 37 38 41 41 41 46 46 46</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="50">2 4 20 23 3 21 22 5 7 32 6 7 8 9 10 11 12 13 14 15 16 17 18 19 41 24 25 26 27 28 29 30 31 33 34 38 39 35 36 37 46 38 40 45 42 43 44 47 48 49</array>
<array dataType="xsd:double" dictRef="cc:distance" size="50">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 1.43 1.71 1.71 1.71 1.71 1.43 1.07 1.07 1.07 1.3487 1.3487 1.4196 1.2147 1.4196 1.1027 1.3487 1.54 1.3487 1.2584 1.0 1.07 1.07 1.07 1.07 1.07 1.07</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="90">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="90">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 23 23 23 25 25 26 24 27 27 27 29 29 30 3 3 33 32 32 38 32 32 35 34 34 37 35 35 38 33 33 37 22 22 22 42 42 43 35 35 35 47 47 48</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="90">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 23 24 24 24 24 24 24 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 38 38 38 41 41 41 41 41 41 46 46 46 46 46 46</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="90">4 20 23 20 23 23 3 21 22 21 22 22 5 7 32 7 32 32 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 41 24 25 26 27 26 27 27 28 29 30 31 30 31 31 33 34 34 38 39 39 35 36 36 37 46 46 38 40 40 37 45 45 42 43 44 43 44 44 47 48 49 48 49 49</array>
<array dataType="xsd:double" dictRef="cc:angle" size="90">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 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712</array>
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</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="108">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="108">4 4 4 20 20 20 23 23 23 2 2 2 20 20 20 23 23 23 2 4 20 1 1 1 21 21 21 22 22 22 1 3 21 2 5 32 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 2 2 2 1 1 1 23 25 26 24 24 24 3 3 34 34 3 3 33 33 32 32 39 39 32 32 36 36 34 34 46 46 34 34 34 37 37 37 35 35 40 40</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 11 11 11 12 12 12 15 15 15 22 22 22 23 23 23 24 24 24 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 35 35 37 37 37 37</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="108">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 23 23 23 3 3 3 3 3 3 3 3 3 22 22 22 7 7 7 32 32 32 32 32 32 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 12 12 12 15 15 15 16 16 16 41 41 41 24 24 24 27 27 27 28 28 28 33 33 33 33 34 34 34 34 38 38 38 38 35 35 35 35 37 37 37 37 46 46 46 46 46 46 38 38 38 38</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="108">3 21 22 3 21 22 3 21 22 6 7 8 6 7 8 6 7 8 24 24 24 5 7 32 5 7 32 5 7 32 41 41 41 4 4 4 33 34 33 34 33 34 3 3 3 9 10 11 9 10 11 9 10 11 12 12 12 13 14 15 16 16 16 17 18 19 42 43 44 25 26 27 28 28 28 29 30 31 38 39 38 39 35 36 35 36 37 45 37 45 37 46 37 46 38 40 38 40 47 48 49 47 48 49 33 45 33 45</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="108">4.1024 123.724 -115.5192 -116.6461 2.9755 123.7323 125.0901 -115.2883 5.4685 119.5013 -1.3604 -122.2296 -119.7431 119.3952 -1.474 -1.4694 -122.3312 116.7997 112.7637 -127.7953 -7.5149 -124.8918 -5.2768 114.3382 115.4866 -124.8984 -5.2834 -5.2702 114.3448 -126.0402 -76.5338 164.9715 44.2189 4.4355 124.0505 -115.1795 80.4437 -99.5563 -40.3221 139.6779 -161.0878 18.9122 -1.9007 -122.7969 118.9291 -91.042 28.958 148.958 29.2905 149.2905 -90.7095 149.5921 -90.4079 29.5921 75.4265 -44.5735 -164.5735 55.4675 -64.5325 175.4675 174.1846 -65.8154 54.1847 170.1926 -69.8074 50.1926 -1.3577 118.6423 -121.3577 -20.3977 99.6023 -140.3977 -157.5773 82.4227 -37.5773 74.9385 -165.0615 -45.0615 179.997 -0.003 -0.003 179.997 -179.9976 0.0 0.0024 -180.0 0.0031 -179.9969 -179.9968 0.0032 -0.0018 179.9987 -179.9994 0.0011 0.0017 -176.0345 -179.9988 3.9651 104.2176 -135.7824 -15.7824 -75.7819 44.2181 164.2181 -0.0023 179.9977 176.0341 -3.9659</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">659</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">659</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1116</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">659</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3524.0442524587</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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 87 out of a maximum of 258</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="141">0.00140 0.00209 0.00224 0.00260 0.00477 0.00495 0.00530 0.00646 0.00691 0.00972 0.01086 0.01195 0.01334 0.01452 0.01517 0.01607 0.01704 0.01857 0.01957 0.01977 0.02293 0.02543 0.03260 0.03434 0.03772 0.04058 0.04500 0.05130 0.05405 0.05506 0.05676 0.05978 0.06141 0.06856 0.06988 0.06996 0.07073 0.07451 0.08053 0.08429 0.10163 0.10167 0.10253 0.10553 0.10583 0.10613 0.11033 0.11984 0.12985 0.14386 0.15147 0.15252 0.15632 0.15910 0.15932 0.15959 0.15978 0.15995 0.16000 0.16025 0.16062 0.16106 0.16150 0.16192 0.16240 0.16471 0.16609 0.17237 0.17412 0.17708 0.18335 0.19032 0.19443 0.19845 0.20763 0.21518 0.22560 0.23240 0.23699 0.24397 0.24764 0.24987 0.25156 0.25664 0.26153 0.26501 0.26933 0.27338 0.27744 0.28053 0.28777 0.28899 0.30119 0.30974 0.31725 0.32163 0.32905 0.33449 0.34187 0.35363 0.35566 0.35914 0.36800 0.36880 0.36986 0.37119 0.37198 0.37212 0.37224 0.37227 0.37229 0.37232 0.37238 0.37241 0.37265 0.37275 0.37309 0.37430 0.37582 0.38460 0.38843 0.39625 0.40370 0.40872 0.41563 0.41727 0.42394 0.44044 0.45276 0.45815 0.46820 0.47696 0.50344 0.51239 0.52616 0.53631 0.55690 0.58008 0.61519 0.79294 0.85533</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda">-4.97402098e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="248">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
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</module>
<module cmlx:templateRef="l103.itemconverge">
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<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-5.588413e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
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<list cmlx:templateRef="angle">
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</module>
<module cmlx:templateRef="l202.stoich">
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</module>
<module cmlx:templateRef="l202.orient">
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C13H20N2O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">438.0928219999999</scalar>
</property>
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;28;33;34;35;37;41;46;32;38;7;11;13;14;15;22;23;25;26;27;39;40;12;24;5;6;9;10;17;18;19;20;21;29;30;31;36;42;43;44;45;47;48;49/rA:49nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0O0O0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3389,-.1364,-.0872;-.8048,-1.3974,-.751;.5666,-1.0784,-1.3285;-.3437,.9864,-.344;.5849,-1.3176,-2.3713;-.8301,1.8182,-.9129;.8205,.41,-1.1371;.1527,1.5791,.9878;-.4781,2.3952,1.2723;.1242,.8251,1.7464;1.495,2.0466,.8306;1.4889,3.5164,-.0433;.4734,4.644,.745;.9077,3.2356,-1.6268;3.0794,4.1393,-.122;3.0986,5.2942,-.9651;4.0472,5.782,-.8803;2.9398,4.9971,-1.9807;2.3231,5.9677,-.6651;-1.4622,-.292,.9642;-.7192,-2.1797,-.026;-1.6886,-1.8037,-1.7993;-2.624,.2019,-.6152;-3.8103,.0058,.6006;-3.2113,-1.0337,1.8191;-4.1839,1.5284,1.2834;-5.2221,-.6734,-.0847;-6.3484,-.3678,.7417;-6.6216,.658,.6072;-7.1715,-.9947,.4689;-6.095,-.538,1.7672;1.5965,-1.8536,-.622;1.842,-3.1466,-.9168;2.3489,-1.3119,.3575;3.3435,-2.0605,1.0397;2.1551,-.255,.6053;3.5891,-3.3535,.745;2.8366,-3.8953,-.2345;1.1694,-3.6438,-1.7976;4.4191,-4.037,1.3989;-2.8439,-2.4289,-1.2341;-2.7484,-2.4581,-.1688;-3.7172,-1.8701,-1.4987;-2.9306,-3.4262,-1.612;2.9836,-4.8516,-.4873;4.1962,-1.4302,2.1565;3.85,-1.7762,3.108;5.2201,-1.7118,2.0255;4.1109,-.3645,2.1119;</scalar>
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<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1397228 0.1150131 0.0727025</array>
</module>
</module>
<module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<list cmlx:templateRef="multipole" dictRef="cc:multipole">
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<scalar dataType="xsd:double" dictRef="x:dipole">16.4966</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-259.8410 -294.3529 -229.1720</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">33.6640 9.2141 0.7617</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.2810 -33.2309 31.9500 33.6640 9.2141 0.7617</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-98.8582 -178.5845 -9.0253 -45.7262 73.6792 -146.0736 33.1051 12.4193 -88.8294 57.8677</array>
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</list>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-3.1705" y3="0.125717" z3="0.31269">
<property dictRef="g:atomicType">
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</property>
</atom>
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9.891943 10.677160 10.113867 10.012774 2.545912 2.940991 2.086471 2.639053 3.241411 2.723485 4.551310 3.938646 5.080927 5.801922 5.650977 4.983179 5.131072 5.359381 6.177374 7.255860 6.279132 7.462401 6.559425 4.849340 8.555630 1.096199 0.000000 3.960907 3.260497 4.441432 5.357987 4.360592 6.003036 5.416395 6.210892 6.492873 5.894770 7.469823 8.538747 8.580849 8.679794 9.843421 11.099965 11.874550 11.211944 11.330761 4.106855 3.544873 2.028074 3.804863 4.678904 4.322046 6.072350 4.912532 6.061274 6.925908 6.359954 6.031078 5.298753 5.109955 6.559970 7.524935 6.898081 7.426565 6.285434 4.241832 8.448327 1.090305 1.783991 0.000000 3.426152 2.609042 4.003212 4.739916 4.334075 5.581783 4.981680 5.186755 5.426724 4.653153 6.476475 7.737267 7.806038 8.136794 8.869602 10.216245 10.883049 10.449737 10.502921 3.295159 2.332911 2.077213 3.913480 4.860015 4.399156 6.014035 5.619590 6.836249 7.533680 7.362783 6.773341 4.547342 4.393244 5.642474 6.479094 6.028102 6.393371 5.403188 3.819605 7.363101 1.096735 1.790973 1.787228 0.000000 6.404811 4.987397 4.469007 6.422890 4.600907 7.424411 5.571715 6.399074 7.312133 5.567634 6.668563 8.130302 9.129063 8.188699 8.561267 9.770012 10.127515 9.694629 10.568059 6.883309 4.564280 5.265960 7.304620 8.863449 9.175498 9.494648 9.507986 10.941342 11.397526 11.322479 11.323460 3.226398 2.032699 3.689378 3.316087 4.769023 2.062653 1.017431 2.469385 2.475221 6.057204 6.963911 6.461604 5.643441 0.000000 6.511969 5.951900 5.015149 5.548766 5.671729 6.246115 4.957264 4.813641 5.698817 4.342370 4.070302 5.189822 6.499557 5.430862 4.855195 5.846014 5.928450 5.812845 6.825043 6.922816 5.598815 7.087792 7.665388 8.948672 9.596969 8.826794 9.925205 11.234604 11.257638 11.835039 11.751333 3.789037 4.332714 2.506353 1.497743 2.752489 2.537209 3.768655 5.563467 2.897497 8.062829 8.482074 8.908060 7.783235 4.589066 0.000000 6.965231 6.408477 5.681804 6.096934 6.425615 6.845747 5.693312 5.156408 5.915619 4.553673 4.492444 5.689503 6.881233 6.162470 5.195322 6.224648 6.165397 6.349321 7.188555 7.225300 5.884743 7.561238 8.218774 9.442209 9.953612 9.322145 10.531137 11.832768 11.866338 12.490145 12.272684 4.423672 4.832584 3.228764 2.145593 3.523730 2.829863 4.120809 6.041925 2.891681 8.393969 8.803613 9.268412 7.983211 4.832916 1.094388 0.000000 7.387598 6.760352 5.679699 6.395098 6.185798 7.038106 5.641572 5.786248 6.705154 5.372913 4.965458 5.918182 7.310827 5.955675 5.498985 6.304408 6.328127 6.121828 7.338893 7.880860 6.480358 7.813276 8.460042 9.793488 10.514313 9.673675 10.670174 11.985991 12.004062 12.526978 12.559800 4.419740 4.825867 3.218946 2.147778 3.499506 2.840498 4.119862 6.030215 2.914047 8.866232 9.344262 9.650510 8.622637 4.830587 1.094437 1.765059 0.000000 6.230103 5.923605 4.971166 5.083034 5.686709 5.639745 4.610919 4.284809 5.124521 4.033945 3.299390 4.229073 5.582384 4.497084 3.795017 4.756001 4.872241 4.733923 5.738597 6.637456 5.672277 7.159603 7.350258 8.521118 9.253842 8.233551 9.524520 10.771756 10.698870 11.404556 11.315674 3.991675 4.825638 2.615026 2.137062 2.403846 3.447891 4.528521 6.037148 3.963870 8.151565 8.443181 9.051472 7.959497 5.435625 1.092289 1.775885 1.777126 0.000000</array>
</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C13H20N2O12P2(2-)</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-1.470748" y3="-0.690315" z3="0.554421">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="-0.548266" y3="-1.91631" z3="0.342977">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="0.377906" y3="-1.477913" z3="-0.814475">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-0.608725" y3="0.459789" z3="0.049858">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="0.157987" y3="-2.040822" z3="-1.724776">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a6" x3="-1.224356" y3="1.249151" z3="-0.38975">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="0.146657" y3="-0.113414" z3="-1.035634">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a8" x3="0.278522" y3="1.029978" z3="1.14804">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="-0.361415" y3="1.503474" z3="1.89991">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a10" x3="0.866961" y3="0.245747" z3="1.635797">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a11" x3="1.225554" y3="1.968196" z3="0.639397">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a12" x3="0.702026" y3="3.373933" z3="-0.006933">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a13" x3="-0.531393" y3="3.839277" z3="0.7279">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a14" x3="0.645033" y3="3.269961" z3="-1.511609">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a15" x3="2.00784" y3="4.239092" z3="0.431581">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="2.172884" y3="5.519818" z3="-0.193894">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="3.032365" y3="5.991513" z3="0.281666">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="2.363192" y3="5.400344" z3="-1.263528">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="1.286353" y3="6.142764" z3="-0.041048">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="-1.757926" y3="-0.575079" z3="1.605097">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="0.038518" y3="-2.083734" z3="1.257381">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a22" x3="-1.2454" y3="-3.079878" z3="-0.013999">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a23" x3="-2.617188" y3="-0.844276" z3="-0.274175">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a24" x3="-3.995542" y3="-0.117484" z3="0.223129">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a25" x3="-4.49156" y3="-0.772605" z3="1.489977">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a26" x3="-3.830307" y3="1.383003" z3="0.223732">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a27" x3="-4.865481" y3="-0.603195" z3="-1.057824">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a28" x3="-6.212442" y3="-0.114121" z3="-1.140089">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a29" x3="-6.217259" y3="0.973372" z3="-1.25382">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-6.659408" y3="-0.575895" z3="-2.019791">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="-6.7804" y3="-0.398982" z3="-0.249596">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a32" x3="1.826305" y3="-1.681932" z3="-0.513093">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a33" x3="2.260429" y3="-2.980256" z3="-0.421497">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="2.693652" y3="-0.624958" z3="-0.347603">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="4.004689" y3="-0.776189" z3="-0.05117">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="2.255035" y3="0.356639" z3="-0.477458">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a37" x3="4.521742" y3="-2.122223" z3="0.081576">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a38" x3="3.593727" y3="-3.131023" z3="-0.124926">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a39" x3="1.51684" y3="-3.946266" z3="-0.592152">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a40" x3="5.693225" y3="-2.409302" z3="0.348897">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a41" x3="-2.010009" y3="-3.601232" z3="1.067497">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="-2.786191" y3="-2.89324" z3="1.38045">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="-2.47994" y3="-4.517384" z3="0.708893">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="-1.358586" y3="-3.830813" z3="1.919417">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="3.922375" y3="-4.091253" z3="-0.05341">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a46" x3="4.938841" y3="0.379935" z3="0.133146">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a47" x3="5.390997" y3="0.358565" z3="1.129532">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="5.752446" y3="0.345948" z3="-0.598076">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="4.400374" y3="1.322884" z3="0.014847">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C13H20N2O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">438.0928219999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/13C.2N.12O.2P.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;28;33;34;35;37;41;46;32;38;7;11;13;14;15;22;23;25;26;27;39;40;12;24;5;6;9;10;17;18;19;20;21;29;30;31;36;42;43;44;45;47;48;49/rA:49nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0O0O0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4707,-.6903,.5544;-.5483,-1.9163,.343;.3779,-1.4779,-.8145;-.6087,.4598,.0499;.158,-2.0408,-1.7248;-1.2244,1.2492,-.3897;.1467,-.1134,-1.0356;.2785,1.03,1.148;-.3614,1.5035,1.8999;.867,.2457,1.6358;1.2256,1.9682,.6394;.702,3.3739,-.0069;-.5314,3.8393,.7279;.645,3.27,-1.5116;2.0078,4.2391,.4316;2.1729,5.5198,-.1939;3.0324,5.9915,.2817;2.3632,5.4003,-1.2635;1.2864,6.1428,-.041;-1.7579,-.5751,1.6051;.0385,-2.0837,1.2574;-1.2454,-3.0799,-.014;-2.6172,-.8443,-.2742;-3.9955,-.1175,.2231;-4.4916,-.7726,1.49;-3.8303,1.383,.2237;-4.8655,-.6032,-1.0578;-6.2124,-.1141,-1.1401;-6.2173,.9734,-1.2538;-6.6594,-.5759,-2.0198;-6.7804,-.399,-.2496;1.8263,-1.6819,-.5131;2.2604,-2.9803,-.4215;2.6937,-.625,-.3476;4.0047,-.7762,-.0512;2.255,.3566,-.4775;4.5217,-2.1222,.0816;3.5937,-3.131,-.1249;1.5168,-3.9463,-.5922;5.6932,-2.4093,.3489;-2.01,-3.6012,1.0675;-2.7862,-2.8932,1.3804;-2.4799,-4.5174,.7089;-1.3586,-3.8308,1.9194;3.9224,-4.0913,-.0534;4.9388,.3799,.1331;5.391,.3586,1.1295;5.7524,.3459,-.5981;4.4004,1.3229,.0148;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1665391 0.1135378 0.0719651</array>
</module>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="49">6 6 6 6 1 1 8 6 1 1 8 15 8 8 8 6 1 1 1 1 1 8 8 15 8 8 8 6 1 1 1 7 6 6 6 1 6 7 8 8 6 1 1 1 1 6 1 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.006144154 0.016510536 -0.007495858</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006518133 -0.002094452 -0.027095389</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.047074765 0.015107057 0.000228195</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.008098937 0.014806569 -0.011946073</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.008639408 0.008377251 -0.009031094</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.020214056 0.001155176 0.010098138</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.018376490 -0.063136133 0.006246651</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.022712010 0.007197185 -0.017014787</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.015081604 -0.007593953 -0.002841947</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004610993 0.000261297 0.018265251</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.028612457 0.046487400 -0.021811312</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.049846100 -0.033195697 -0.090261063</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.045082606 0.023474314 0.105952855</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.008977491 -0.060518176 0.007008943</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001045053 -0.003076917 -0.003174794</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000914253 0.011350399 0.010562274</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000437369 -0.000109662 0.014592873</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003403513 0.002370912 -0.000152343</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.013124167 0.003059396 -0.007481296</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004369390 -0.005915962 0.015388874</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000385607 0.023822975 0.057998387</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">0.008839082 -0.003131868 -0.012647690</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005199340 0.010938589 -0.006607773</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004200743 -0.008401041 0.012919755</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.006710167 -0.005781398 -0.011747225</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.015790535 -0.005853734 -0.001075858</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.014486753 -0.007389727 -0.004435037</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.010324090 -0.016046472 -0.031824725</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003552096 -0.009142518 0.013690987</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.008303017 0.010542971 0.006334798</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.013824153 0.006260027 -0.004052243</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.117458796</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.031118471</scalar>
</list>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2202.30523141</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT362199.900S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Thu Feb  6 11:46:36 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="49">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="49">C C C C H H O C H H O P O O O C H H H H H O O P O O O C H H H N C C C H C N O O C H H H H C H H H</array>
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</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="49">C C C C H H O C H H O P O O O C H H H H H O O P O O O C H H H N C C C H C N O O C H H H H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="49">-0.669457 -0.079923 -0.334683 0.378711 0.238380 0.213831 -0.357594 -0.246350 0.216582 0.218006 -0.718406 2.147663 -0.971866 -0.960862 -0.732265 -0.284952 0.186973 0.185116 0.182099 0.230457 0.231268 -0.326710 -0.817079 2.169008 -0.964668 -1.014165 -0.719051 -0.271371 0.186377 0.188426 0.183391 -0.138776 0.667816 -0.420114 0.674758 0.250549 0.375924 -0.521640 -0.597119 -0.661805 -0.151375 0.170673 0.181309 0.171746 0.416832 -0.684327 0.194808 0.195214 0.188640</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</scalar>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">12.2486 -10.9229 1.6038</array>
<scalar dataType="xsd:double" dictRef="x:dipole">16.4897</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-290.4832 -260.2375 -203.0054</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">23.5879 14.7676 -5.1944</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-39.2412 -8.9955 48.2367 23.5879 14.7676 -5.1944</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-124.6574 -40.9947 3.9536 51.4596 102.2993 -150.5573 21.0688 -38.2880 18.9629 15.1847</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12853.2183 -7300.1245 -830.8644 783.4400 469.8435 492.3280 -213.8732 96.7815 58.3871 -3208.5557 -2068.7323 -1444.4946 73.5172 -16.3172 -26.3929</array>
</list>
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<property dictRef="cc:virtualorbs">
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<atom elementType="H" id="a49" x3="-1.78687671" y3="5.84164345" z3="2.36888939"/>
</atomArray>
<bondArray/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">438.0928219999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/13C.2N.12O.2P.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;28;33;34;35;37;41;46;32;38;7;11;13;14;15;22;23;25;26;27;39;40;12;24;5;6;9;10;17;18;19;20;21;29;30;31;36;42;43;44;45;47;48;49/rA:49nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0O0O0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1705,.1257,.3127;-1.6692,.1616,.6917;-1.1678,1.4816,.0625;-3.503,1.6032,.149;-.4982,1.2836,-.7778;-4.2758,1.7506,-.6102;-2.2962,2.1806,-.3875;-3.9258,2.2404,1.4656;-4.879,1.7986,1.7743;-3.1872,2.0603,2.2537;-4.046,3.6583,1.361;-5.1966,4.3021,.3969;-6.4212,3.4201,.4138;-4.6069,4.6865,-.9382;-5.4222,5.6368,1.2989;-6.1502,6.7122,.6888;-6.2865,7.4729,1.457;-5.584,7.1303,-.1474;-7.1291,6.3688,.3405;-3.773,-.3607,1.0873;-1.5781,.2032,1.7865;-.9416,-.922,.1784;-3.3017,-.5477,-.9339;-4.7214,-1.3073,-1.2215;-4.8817,-2.4701,-.2715;-5.8479,-.306,-1.3061;-4.2934,-1.8229,-2.6995;-5.3017,-2.5106,-3.4549;-6.1372,-1.8405,-3.6747;-4.8327,-2.828,-4.3856;-5.6603,-3.388,-2.9088;-.4177,2.3406,1.0267;.8005,1.8731,1.4509;-.9104,3.5504,1.4633;-.2666,4.3398,2.3532;-1.8628,3.8414,1.0378;1.015,3.8926,2.8574;1.4545,2.6793,2.3513;1.2812,.8102,1.0579;1.7115,4.5083,3.6712;-1.2721,-2.1459,.8257;-2.3232,-2.4094,.6602;-.6339,-2.9154,.3905;-1.078,-2.0725,1.9026;2.3578,2.338,2.6718;-.8137,5.6512,2.8268;-.9334,5.6517,3.9146;-.1378,6.4727,2.5699;-1.7869,5.8416,2.3689;</scalar>
</formula>
</molecule>
</module>
</module>
<module cmlx:templateRef="job" dictRef="cc:job" id="job">
<module dictRef="cc:environment" id="environment">
<parameterList>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:hostname">
<scalar dataType="xsd:string">GINC-EXP-3-18</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">141</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H20N2O12P2)]</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">Freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#N</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Geom=AllCheck</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Guess=TCheck</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">SCRF=Check</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">GenChk</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">RM062X/6-31+G(d,p)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Freq</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<scalar dataType="xsd:integer">0</scalar>
</property>
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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>
</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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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<scalar dataType="xsd:integer">0</scalar>
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<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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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a32" x3="-0.417691" y3="2.340579" z3="1.026744">
<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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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a38" x3="1.45453" y3="2.679291" z3="2.351274">
<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="O" id="a40" x3="1.711462" y3="4.508255" z3="3.671182">
<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>
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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="H" id="a45" x3="2.357806" y3="2.33795" z3="2.671814">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a46" x3="-0.813664" y3="5.65115" z3="2.826779">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a47" x3="-0.933382" y3="5.651655" z3="3.914599">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="-0.137775" y3="6.472712" z3="2.569866">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="-1.786877" y3="5.841643" z3="2.368889">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C13H20N2O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">438.0928219999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/13C.2N.12O.2P.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;28;33;34;35;37;41;46;32;38;7;11;13;14;15;22;23;25;26;27;39;40;12;24;5;6;9;10;17;18;19;20;21;29;30;31;36;42;43;44;45;47;48;49/rA:49nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0O0O0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1705,.1257,.3127;-1.6692,.1616,.6917;-1.1678,1.4816,.0625;-3.503,1.6032,.149;-.4982,1.2836,-.7778;-4.2758,1.7506,-.6102;-2.2962,2.1806,-.3875;-3.9258,2.2404,1.4656;-4.879,1.7986,1.7743;-3.1872,2.0603,2.2537;-4.046,3.6583,1.361;-5.1966,4.3021,.3969;-6.4211,3.4201,.4138;-4.6069,4.6865,-.9382;-5.4222,5.6368,1.2989;-6.1502,6.7122,.6888;-6.2865,7.4729,1.457;-5.584,7.1303,-.1474;-7.1291,6.3688,.3405;-3.773,-.3607,1.0873;-1.5781,.2032,1.7865;-.9416,-.922,.1784;-3.3017,-.5477,-.9339;-4.7214,-1.3073,-1.2215;-4.8817,-2.4701,-.2715;-5.8479,-.306,-1.3061;-4.2934,-1.8229,-2.6995;-5.3017,-2.5106,-3.4549;-6.1372,-1.8405,-3.6747;-4.8327,-2.828,-4.3856;-5.6603,-3.388,-2.9088;-.4177,2.3406,1.0267;.8005,1.8731,1.4509;-.9104,3.5504,1.4633;-.2666,4.3398,2.3532;-1.8628,3.8414,1.0378;1.015,3.8926,2.8574;1.4545,2.6793,2.3513;1.2812,.8102,1.0579;1.7115,4.5083,3.6712;-1.2721,-2.1459,.8257;-2.3232,-2.4094,.6602;-.6339,-2.9154,.3905;-1.078,-2.0725,1.9026;2.3578,2.338,2.6718;-.8137,5.6512,2.8268;-.9334,5.6517,3.9146;-.1378,6.4727,2.5699;-1.7869,5.8416,2.3689;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</scalar>
</module>
<module cmlx:templateRef="l101.redundantcoords">
<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">Charge = -2 Multiplicity = 1</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="50">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 23 24 24 24 27 28 28 28 32 32 33 33 34 34 35 35 37 37 38 41 41 41 46 46 46</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="50">2 4 20 23 3 21 22 5 7 32 6 7 8 9 10 11 12 13 14 15 16 17 18 19 41 24 25 26 27 28 29 30 31 33 34 38 39 35 36 37 46 38 40 45 42 43 44 47 48 49</array>
<array dataType="xsd:double" dictRef="cc:distance" size="50">1.5488 1.5233 1.0953 1.4229 1.5459 1.0993 1.4026 1.0926 1.4015 1.4934 1.0933 1.4413 1.5226 1.095 1.0951 1.4268 1.6334 1.5093 1.5093 1.6266 1.4348 1.0897 1.093 1.0942 1.4234 1.6357 1.51 1.5096 1.6228 1.4354 1.0934 1.0894 1.0939 1.372 1.3773 1.3742 1.2309 1.3526 1.0829 1.448 1.4977 1.3862 1.2354 1.0174 1.0962 1.0903 1.0967 1.0944 1.0944 1.0923</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="90">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="90">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 23 23 23 25 25 26 24 27 27 27 29 29 30 3 3 33 32 32 38 32 32 35 34 34 37 35 35 38 33 33 37 22 22 22 42 42 43 35 35 35 47 47 48</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="90">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 23 24 24 24 24 24 24 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 37 37 37 38 38 38 41 41 41 41 41 41 46 46 46 46 46 46</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="90">4 20 23 20 23 23 3 21 22 21 22 22 5 7 32 7 32 32 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 41 24 25 26 27 26 27 27 28 29 30 31 30 31 31 33 34 34 38 39 39 35 36 36 37 46 46 38 40 40 37 45 45 42 43 44 43 44 44 47 48 49 48 49 49</array>
<array dataType="xsd:double" dictRef="cc:angle" size="90">102.4378 111.7409 108.3453 112.7479 110.167 111.0231 103.567 108.9609 113.2901 110.2547 110.0283 110.5275 110.9222 107.1815 113.0307 109.688 107.0348 108.9579 111.0785 104.2275 111.9375 106.2251 110.3499 112.7505 110.7822 108.4588 111.481 112.0796 108.5344 110.3856 105.8446 119.6194 109.5504 110.3221 95.3804 118.4089 111.1498 109.6152 116.7161 106.6706 110.4305 110.7365 109.6995 109.3682 109.8766 112.1766 116.99 109.8227 110.4599 94.5171 117.8311 110.8722 110.8851 116.5071 110.4247 106.6699 110.5993 109.619 109.9601 109.5073 116.7188 122.0176 121.2603 115.1647 122.8346 122.0007 123.4308 115.2231 121.3451 118.0421 123.0384 118.9176 115.0736 125.0605 119.8645 127.0032 115.6024 117.3943 111.1435 106.8217 110.3532 109.3546 109.512 109.6087 110.7725 110.9449 110.217 107.4905 108.6108 108.7187</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="108">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="108">4 4 4 20 20 20 23 23 23 2 2 2 20 20 20 23 23 23 2 4 20 1 1 1 21 21 21 22 22 22 1 3 21 2 5 32 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 2 2 2 1 1 1 23 25 26 24 24 24 3 3 34 34 3 3 33 33 32 32 39 39 32 32 36 36 34 34 46 46 34 34 34 37 37 37 35 35 40 40</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 11 11 11 12 12 12 15 15 15 22 22 22 23 23 23 24 24 24 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 35 35 35 35 35 35 37 37 37 37</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="108">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 23 23 23 3 3 3 3 3 3 3 3 3 22 22 22 7 7 7 32 32 32 32 32 32 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 12 12 12 15 15 15 16 16 16 41 41 41 24 24 24 27 27 27 28 28 28 33 33 33 33 34 34 34 34 38 38 38 38 35 35 35 35 37 37 37 37 46 46 46 46 46 46 38 38 38 38</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="108">3 21 22 3 21 22 3 21 22 6 7 8 6 7 8 6 7 8 24 24 24 5 7 32 5 7 32 5 7 32 41 41 41 4 4 4 33 34 33 34 33 34 3 3 3 9 10 11 9 10 11 9 10 11 12 12 12 13 14 15 16 16 16 17 18 19 42 43 44 25 26 27 28 28 28 29 30 31 38 39 38 39 35 36 35 36 37 45 37 45 37 46 37 46 38 40 38 40 47 48 49 47 48 49 33 45 33 45</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="108">-26.2075 91.1455 -145.3804 -147.1545 -29.8016 93.6725 90.2212 -152.4258 -28.9518 148.215 34.2204 -87.9351 -91.5344 154.471 32.3155 33.1047 -80.89 156.9546 152.8074 -95.8761 29.7478 -110.4937 9.2245 129.2867 133.0618 -107.22 12.8422 10.8978 130.616 -109.3217 -70.5673 174.0445 52.0423 13.1152 133.6208 -109.5137 68.2453 -112.4168 -54.1721 125.1658 -172.7148 6.6231 -30.4608 -147.8609 91.1574 -66.5627 52.8758 171.3173 57.6949 177.1333 -64.4251 176.2948 -64.2667 54.1748 65.3753 -55.639 -172.8954 34.0643 -97.9945 148.774 165.6792 -80.9408 51.8577 174.7528 -66.1006 55.8359 62.9576 -177.8238 -58.7394 -66.7543 64.8647 179.1423 -175.7221 71.0629 -61.8032 63.8984 -177.0553 -58.0472 -179.1351 0.9233 1.5217 -178.4199 178.8041 -1.5406 -1.8878 177.7675 -0.2197 179.8729 179.7224 -0.1849 0.7965 -179.7084 -178.8383 0.6568 0.4635 -179.9684 -179.053 0.5151 121.4376 -119.2631 1.2108 -59.0715 60.2278 -179.2983 -0.7603 179.1456 179.6474 -0.4467</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="108">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="141">0.00111 0.00174 0.00213 0.00237 0.00269 0.00293 0.00311 0.00457 0.00554 0.00588 0.00631 0.00725 0.00811 0.00863 0.01138 0.01165 0.01188 0.01331 0.01492 0.01841 0.01916 0.02860 0.03133 0.03461 0.04010 0.04789 0.04803 0.05055 0.05132 0.05255 0.05618 0.05626 0.05837 0.06023 0.06200 0.06585 0.06600 0.07195 0.07884 0.08553 0.08581 0.08586 0.08598 0.08612 0.08630 0.09008 0.10422 0.10809 0.12029 0.12309 0.12780 0.12804 0.12867 0.12905 0.13530 0.14477 0.14659 0.14761 0.14817 0.14859 0.14923 0.15226 0.15735 0.16640 0.16767 0.17002 0.17341 0.17460 0.17568 0.17730 0.17814 0.18523 0.18914 0.19046 0.19089 0.19139 0.19194 0.19325 0.19703 0.20292 0.20464 0.20745 0.21325 0.22082 0.23128 0.23666 0.24922 0.25468 0.26234 0.27214 0.27432 0.27724 0.28771 0.29560 0.30764 0.31864 0.33063 0.33247 0.33598 0.33606 0.33820 0.34045 0.34140 0.34232 0.34236 0.34334 0.34374 0.34485 0.34536 0.34833 0.34902 0.34979 0.35244 0.35397 0.35466 0.35516 0.35530 0.35731 0.36892 0.37071 0.37279 0.37806 0.39269 0.39699 0.39825 0.40107 0.40863 0.41997 0.42505 0.44023 0.45736 0.47369 0.48405 0.52571 0.53083 0.54941 0.57139 0.58334 0.58474 0.76776 0.79883</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 73.62 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">0.00043218 0.00000015</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000007 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="248">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
<array dataType="xsd:double" dictRef="g:lastval" size="248">2.92678 2.87860 2.06981 2.68886 2.92125 2.07739 2.65055 2.06480 2.64848 2.82216 2.06608 2.72374 2.87731 2.06925 2.06939 2.69632 3.08664 2.85208 2.85224 3.07390 2.71142 2.05916 2.06544 2.06781 2.68984 3.09096 2.85350 2.85265 3.06669 2.71244 2.06629 2.05875 2.06724 2.59278 2.60266 2.59682 2.32615 2.55607 2.04648 2.73637 2.83032 2.61953 2.33459 1.92267 2.07152 2.06038 2.07253 2.06809 2.06819 2.06413 1.78788 1.95025 1.89098 1.96782 1.92278 1.93772 1.80759 1.90173 1.97728 1.92431 1.92036 1.92907 1.93596 1.87067 1.97276 1.91442 1.86811 1.90167 1.93869 1.81911 1.95368 1.85398 1.92597 1.96787 1.93351 1.89296 1.94571 1.95616 1.89428 1.92659 1.84734 2.08775 1.91201 1.92548 1.66470 2.06662 1.93993 1.91315 2.03708 1.86175 1.92738 1.93272 1.91462 1.90884 1.91771 1.95785 2.04186 1.91677 1.92789 1.64963 2.05654 1.93509 1.93531 2.03343 1.92728 1.86174 1.93032 1.91321 1.91917 1.91126 2.03713 2.12961 2.11639 2.01000 2.14387 2.12931 2.15427 2.01102 2.11787 2.06022 2.14743 2.07550 2.00841 2.18272 2.09203 2.21662 2.01764 2.04892 1.93982 1.86439 1.92603 1.90860 1.91134 1.91303 1.93335 1.93635 1.92365 1.87606 1.89562 1.89750 -0.45741 1.59079 -2.53737 -2.56833 -0.52014 1.63489 1.57466 -2.66033 -0.50530 2.58684 0.59726 -1.53476 -1.59758 2.69603 0.56401 0.57779 -1.41180 2.73937 2.66699 -1.67335 0.51920 -1.92848 0.16100 2.25648 2.32237 -1.87134 0.22414 0.19020 2.27968 -1.90802 -1.23163 3.03765 0.90831 0.22890 2.33212 -1.91137 1.19110 -1.96204 -0.94548 2.18456 -3.01444 0.11560 -0.53164 -2.58066 1.59100 -1.16174 0.92286 2.99005 1.00697 3.09156 -1.12443 3.07693 -1.12167 0.94553 1.14101 -0.97108 -3.01759 0.59453 -1.71033 2.59660 2.89165 -1.41268 0.90509 3.05001 -1.15367 0.97452 1.09882 -3.10361 -1.02520 -1.16508 1.13210 3.12662 -3.06693 1.24028 -1.07867 1.11524 -3.09020 -1.01312 -3.12650 0.01611 0.02656 -3.11402 3.12072 -0.02689 -0.03295 3.10263 -0.00383 3.13937 3.13675 -0.00323 0.01390 -3.13650 -3.12132 0.01146 0.00809 -3.14104 -3.12506 0.00899 2.11949 -2.08153 0.02113 -1.03099 1.05117 -3.12935 -0.01327 3.12668 3.13544 -0.00780</array>
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</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000012 0.000002 0.002758 0.000432</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-9.264516e-09</scalar>
</list>
</module>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">6-31+G(d,p)</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
<list cmlx:templateRef="symmadaptcart">
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<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<list cmlx:templateRef="symmadapt">
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<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">659</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1116</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">659</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">120</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">120</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3588.1798080033</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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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3.926323 3.025189 3.124861 3.666176 2.501199 4.267211 5.641353 5.973877 6.057823 6.673702 8.029677 8.667453 8.232285 8.421299 2.371531 0.000000 2.466555 1.402611 2.417060 3.597038 2.444563 4.345357 3.432415 4.534710 5.044957 4.271262 5.658232 6.741231 6.995350 6.792425 8.021810 9.255906 10.033784 9.300399 9.563872 3.026248 2.063288 0.000000 1.422884 2.410512 3.108698 2.416507 3.352247 2.517097 2.958516 3.731040 3.914982 4.120125 4.848843 5.374187 5.224018 5.394467 6.908661 7.965735 8.885630 8.048495 8.006917 2.083857 3.306765 2.635794 0.000000 2.610072 3.890225 4.696215 3.440028 4.974472 3.150045 4.329240 4.521034 4.318099 5.076564 5.637658 5.857479 5.283093 6.001586 7.420499 8.366753 9.312075 8.549273 8.195054 2.669486 4.605373 4.049110 1.635665 0.000000 3.163439 4.263008 5.433200 4.320781 5.793212 4.277324 5.322246 5.110764 4.733569 5.456377 6.396942 6.812331 6.126430 7.192806 8.275235 9.319057 10.189345 9.626771 9.140605 2.743178 4.721734 4.257113 2.575004 1.510008 0.000000 3.158405 4.655262 5.193435 3.355762 5.605867 2.680532 4.431874 4.226280 3.854516 5.035037 5.106560 4.955709 4.143706 5.157585 6.502646 7.302462 8.266679 7.530631 6.993257 3.168124 5.296649 5.162903 2.584636 1.509557 2.585977 0.000000 3.759140 4.724918 5.321415 4.525137 5.267526 4.139480 5.036061 5.830425 5.785573 6.390397 6.825930 6.922359 6.458226 6.750779 8.538654 9.368897 10.375951 9.398856 9.186232 4.092534 5.621510 4.508716 2.393125 1.622821 2.580660 2.580494 0.000000 5.068237 6.126194 6.737851 5.757342 6.681048 5.225181 6.359957 6.976898 6.789162 7.612686 7.926310 7.826904 7.168894 7.656043 9.433644 10.146440 11.169897 10.196374 9.827941 5.252736 6.978663 5.893666 3.769455 2.602503 3.211275 3.126652 1.435362 0.000000 5.344807 6.560297 7.049683 5.780917 7.067598 5.074618 6.459733 6.925843 6.672176 7.685408 7.743992 7.429262 6.668560 7.240983 9.008760 9.601464 10.634613 9.655170 9.192259 5.518764 7.401809 6.533405 4.150189 2.882251 3.681698 2.836988 2.085973 1.093434 0.000000 5.793260 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7.593335 7.219902 8.644499 9.190045 8.958157 9.030213 2.286751 1.230944 3.532106 4.065888 4.367273 3.579172 2.279557 0.000000 7.370187 6.260934 5.520284 6.930778 5.922394 7.860204 6.160555 6.464231 7.373881 5.656697 6.261546 7.647515 8.828038 7.823027 7.601976 8.692432 8.812399 8.641736 9.628625 7.775736 5.736466 6.980393 8.479415 9.956930 10.378376 10.251580 10.804034 12.215967 12.484824 12.710610 12.648751 4.028047 3.564208 3.558993 2.382911 4.489369 1.235414 2.270084 4.548629 0.000000 3.004578 2.345332 3.708428 4.414870 3.864178 5.125138 4.608605 5.166427 5.428517 4.837269 6.455282 7.560586 7.593603 7.804764 8.832790 10.113420 10.865717 10.275550 10.346030 3.083856 2.556427 1.423401 3.125629 4.097781 3.786518 5.372897 4.653916 5.890147 6.634492 6.348301 5.894555 4.571573 4.565014 5.743269 6.738611 6.020152 6.769289 5.748462 3.913073 7.827956 0.000000 2.695477 2.653121 4.102726 4.213626 4.363168 4.767845 4.708131 4.983786 5.047818 4.823273 6.346402 7.305474 7.129987 7.623802 8.645996 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1.096735 1.790973 1.787228 0.000000 6.404811 4.987397 4.469007 6.422890 4.600907 7.424411 5.571715 6.399074 7.312133 5.567634 6.668563 8.130302 9.129063 8.188699 8.561267 9.770012 10.127515 9.694629 10.568059 6.883309 4.564280 5.265960 7.304620 8.863449 9.175498 9.494648 9.507986 10.941342 11.397526 11.322479 11.323460 3.226398 2.032699 3.689378 3.316087 4.769023 2.062653 1.017431 2.469385 2.475221 6.057204 6.963911 6.461604 5.643441 0.000000 6.511969 5.951900 5.015149 5.548766 5.671729 6.246115 4.957264 4.813641 5.698817 4.342370 4.070302 5.189822 6.499557 5.430862 4.855195 5.846014 5.928450 5.812845 6.825043 6.922816 5.598815 7.087792 7.665388 8.948672 9.596969 8.826794 9.925205 11.234604 11.257638 11.835039 11.751333 3.789037 4.332714 2.506353 1.497743 2.752489 2.537209 3.768655 5.563467 2.897497 8.062829 8.482074 8.908060 7.783235 4.589066 0.000000 6.965231 6.408477 5.681804 6.096934 6.425615 6.845747 5.693312 5.156408 5.915619 4.553673 4.492444 5.689503 6.881233 6.162470 5.195322 6.224648 6.165397 6.349321 7.188555 7.225300 5.884743 7.561238 8.218774 9.442209 9.953612 9.322145 10.531137 11.832768 11.866338 12.490145 12.272684 4.423672 4.832584 3.228764 2.145593 3.523730 2.829863 4.120809 6.041925 2.891681 8.393969 8.803613 9.268412 7.983211 4.832916 1.094388 0.000000 7.387598 6.760352 5.679699 6.395098 6.185798 7.038106 5.641572 5.786248 6.705154 5.372913 4.965458 5.918182 7.310827 5.955675 5.498985 6.304408 6.328127 6.121828 7.338893 7.880860 6.480358 7.813276 8.460042 9.793488 10.514313 9.673675 10.670174 11.985991 12.004062 12.526978 12.559800 4.419740 4.825867 3.218946 2.147778 3.499506 2.840498 4.119862 6.030215 2.914047 8.866232 9.344262 9.650510 8.622637 4.830587 1.094437 1.765059 0.000000 6.230103 5.923605 4.971166 5.083034 5.686709 5.639745 4.610919 4.284809 5.124521 4.033945 3.299390 4.229073 5.582384 4.497084 3.795017 4.756001 4.872241 4.733923 5.738597 6.637456 5.672277 7.159603 7.350258 8.521118 9.253842 8.233551 9.524520 10.771756 10.698870 11.404556 11.315674 3.991675 4.825638 2.615026 2.137062 2.403846 3.447891 4.528521 6.037148 3.963870 8.151565 8.443181 9.051472 7.959497 5.435625 1.092289 1.775885 1.777126 0.000000</array>
</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C13H20N2O12P2(2-)</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-1.470748" y3="-0.690315" z3="0.554421">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="-0.548266" y3="-1.91631" z3="0.342977">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="0.377906" y3="-1.477913" z3="-0.814475">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-0.608725" y3="0.459789" z3="0.049858">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="0.157987" y3="-2.040822" z3="-1.724776">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a6" x3="-1.224356" y3="1.249151" z3="-0.38975">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="0.146657" y3="-0.113414" z3="-1.035634">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a8" x3="0.278522" y3="1.029978" z3="1.14804">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="-0.361415" y3="1.503474" z3="1.89991">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a10" x3="0.866961" y3="0.245747" z3="1.635797">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a11" x3="1.225554" y3="1.968196" z3="0.639397">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a12" x3="0.702026" y3="3.373933" z3="-0.006933">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a13" x3="-0.531393" y3="3.839277" z3="0.7279">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a14" x3="0.645033" y3="3.269961" z3="-1.511609">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a15" x3="2.00784" y3="4.239092" z3="0.431581">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="2.172884" y3="5.519818" z3="-0.193894">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="3.032365" y3="5.991513" z3="0.281666">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="2.363192" y3="5.400344" z3="-1.263528">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="1.286353" y3="6.142764" z3="-0.041048">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="-1.757926" y3="-0.575079" z3="1.605097">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="0.038518" y3="-2.083734" z3="1.257381">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a22" x3="-1.2454" y3="-3.079878" z3="-0.013999">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a23" x3="-2.617188" y3="-0.844276" z3="-0.274175">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a24" x3="-3.995542" y3="-0.117484" z3="0.223129">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a25" x3="-4.49156" y3="-0.772605" z3="1.489977">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a26" x3="-3.830307" y3="1.383003" z3="0.223732">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a27" x3="-4.865481" y3="-0.603195" z3="-1.057824">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a28" x3="-6.212442" y3="-0.114121" z3="-1.140089">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a29" x3="-6.217259" y3="0.973372" z3="-1.25382">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-6.659408" y3="-0.575895" z3="-2.019791">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="-6.7804" y3="-0.398982" z3="-0.249596">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a32" x3="1.826305" y3="-1.681932" z3="-0.513093">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a33" x3="2.260429" y3="-2.980256" z3="-0.421497">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="2.693652" y3="-0.624958" z3="-0.347603">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="4.004689" y3="-0.776189" z3="-0.05117">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="2.255035" y3="0.356639" z3="-0.477458">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a37" x3="4.521742" y3="-2.122223" z3="0.081576">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a38" x3="3.593727" y3="-3.131023" z3="-0.124926">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a39" x3="1.51684" y3="-3.946266" z3="-0.592152">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a40" x3="5.693225" y3="-2.409302" z3="0.348897">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a41" x3="-2.010009" y3="-3.601232" z3="1.067497">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="-2.786191" y3="-2.89324" z3="1.38045">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="-2.47994" y3="-4.517384" z3="0.708893">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="-1.358586" y3="-3.830813" z3="1.919417">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="3.922375" y3="-4.091253" z3="-0.05341">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a46" x3="4.938841" y3="0.379935" z3="0.133146">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a47" x3="5.390997" y3="0.358565" z3="1.129532">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="5.752446" y3="0.345948" z3="-0.598076">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="4.400374" y3="1.322884" z3="0.014847">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C13H20N2O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">438.0928219999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/13C.2N.12O.2P.20H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;28;33;34;35;37;41;46;32;38;7;11;13;14;15;22;23;25;26;27;39;40;12;24;5;6;9;10;17;18;19;20;21;29;30;31;36;42;43;44;45;47;48;49/rA:49nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0O0P0O0O0O0C0H0H0H0N0C0C0C0H0C0N0O0O0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4707,-.6903,.5544;-.5483,-1.9163,.343;.3779,-1.4779,-.8145;-.6087,.4598,.0499;.158,-2.0408,-1.7248;-1.2244,1.2492,-.3897;.1467,-.1134,-1.0356;.2785,1.03,1.148;-.3614,1.5035,1.8999;.867,.2457,1.6358;1.2256,1.9682,.6394;.702,3.3739,-.0069;-.5314,3.8393,.7279;.645,3.27,-1.5116;2.0078,4.2391,.4316;2.1729,5.5198,-.1939;3.0324,5.9915,.2817;2.3632,5.4003,-1.2635;1.2864,6.1428,-.041;-1.7579,-.5751,1.6051;.0385,-2.0837,1.2574;-1.2454,-3.0799,-.014;-2.6172,-.8443,-.2742;-3.9955,-.1175,.2231;-4.4916,-.7726,1.49;-3.8303,1.383,.2237;-4.8655,-.6032,-1.0578;-6.2124,-.1141,-1.1401;-6.2173,.9734,-1.2538;-6.6594,-.5759,-2.0198;-6.7804,-.399,-.2496;1.8263,-1.6819,-.5131;2.2604,-2.9803,-.4215;2.6937,-.625,-.3476;4.0047,-.7762,-.0512;2.255,.3566,-.4775;4.5217,-2.1222,.0816;3.5937,-3.131,-.1249;1.5168,-3.9463,-.5922;5.6932,-2.4093,.3489;-2.01,-3.6012,1.0675;-2.7862,-2.8932,1.3804;-2.4799,-4.5174,.7089;-1.3586,-3.8308,1.9194;3.9224,-4.0913,-.0534;4.9388,.3799,.1331;5.391,.3586,1.1295;5.7524,.3459,-.5981;4.4004,1.3229,.0148;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1665391 0.1135378 0.0719651</array>
</module>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2202.30523141</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=1111111111111111111111111111111111111111111111111</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   150 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">147 vectors produced by pass  0 Test12= 6.47D-14 1.00D-09 XBig12= 1.39D+02 5.79D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   147 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">147 vectors produced by pass  1 Test12= 6.47D-14 1.00D-09 XBig12= 1.30D+01 4.70D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">147 vectors produced by pass  2 Test12= 6.47D-14 1.00D-09 XBig12= 3.50D-01 5.70D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">147 vectors produced by pass  3 Test12= 6.47D-14 1.00D-09 XBig12= 3.23D-03 3.59D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">147 vectors produced by pass  4 Test12= 6.47D-14 1.00D-09 XBig12= 2.29D-05 3.05D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">147 vectors produced by pass  5 Test12= 6.47D-14 1.00D-09 XBig12= 1.30D-07 1.74D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  6 Test12= 6.47D-14 1.00D-09 XBig12= 5.88D-10 1.64D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">25 vectors produced by pass  7 Test12= 6.47D-14 1.00D-09 XBig12= 2.23D-12 1.04D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 6.47D-14 1.00D-09 XBig12= 8.50D-15 7.41D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1027 with   150 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      341.73 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">PT58136S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Thu Feb  6 12:47:54 2025</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="120">-78.18211 -78.18073 -19.67982 -19.66856 -19.66681 -19.66404 -19.66344 -19.66216 -19.64039 -19.63800 -19.59979 -19.59970 -19.59967 -19.59853 -14.83718 -14.82328 -10.71480 -10.68045 -10.66044 -10.62006 -10.61773 -10.61462 -10.61209 -10.60713 -10.58998 -10.58912 -10.58295 -10.56845 -10.54143 -6.96247 -6.96110 -5.08098 -5.08020 -5.07952 -5.07885 -5.07835 -5.07706 -1.22193 -1.20887 -1.20161 -1.19480 -1.17725 -1.17438 -1.14861 -1.14740 -1.09603 -1.08742 -1.08630 -1.05008 -1.04999 -1.04572 -0.92081 -0.90165 -0.87490 -0.81239 -0.80309 -0.79348 -0.78318 -0.77268 -0.77006 -0.73325 -0.70018 -0.69214 -0.65994 -0.64373 -0.63438 -0.63157 -0.61528 -0.60458 -0.59310 -0.58411 -0.57717 -0.56388 -0.56255 -0.55386 -0.54858 -0.54394 -0.53724 -0.53589 -0.53178 -0.52499 -0.52304 -0.51989 -0.50663 -0.50529 -0.50271 -0.49887 -0.49124 -0.48533 -0.48078 -0.46911 -0.46608 -0.46025 -0.44884 -0.44578 -0.44052 -0.43771 -0.43065 -0.42971 -0.42403 -0.41315 -0.40464 -0.40276 -0.39135 -0.38661 -0.38647 -0.38604 -0.38389 -0.38135 -0.37441 -0.37401 -0.36152 -0.35968 -0.35529 -0.34819 -0.34347 -0.33836 -0.33533 -0.33227 -0.28935</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="539">-0.00867 0.01170 0.01982 0.02018 0.02462 0.03510 0.03611 0.03674 0.03806 0.04270 0.04570 0.04775 0.05138 0.05547 0.06033 0.06351 0.06489 0.06833 0.07473 0.07630 0.08435 0.08524 0.08812 0.09384 0.09839 0.10315 0.10409 0.10851 0.11052 0.11607 0.11844 0.12053 0.12389 0.12535 0.13153 0.13622 0.13689 0.14009 0.14179 0.14773 0.14923 0.15343 0.15615 0.15951 0.16178 0.16382 0.16725 0.17047 0.17447 0.17665 0.17699 0.18049 0.18267 0.18638 0.18980 0.19310 0.19470 0.19706 0.19997 0.20424 0.20837 0.21132 0.21295 0.21417 0.21863 0.21930 0.22248 0.22649 0.23014 0.23187 0.23328 0.23514 0.24259 0.24441 0.24804 0.24870 0.25304 0.25545 0.25804 0.25988 0.26195 0.26727 0.27018 0.27232 0.27300 0.27752 0.28051 0.28093 0.28238 0.28350 0.28953 0.29138 0.29152 0.29640 0.29718 0.30068 0.30381 0.30429 0.30552 0.30904 0.31251 0.31605 0.31985 0.32293 0.32354 0.32576 0.32784 0.33021 0.33310 0.33579 0.33763 0.34160 0.34334 0.34365 0.34832 0.35043 0.35409 0.35756 0.35983 0.36283 0.36418 0.36871 0.36984 0.37276 0.37838 0.38173 0.38273 0.38316 0.38902 0.39264 0.39539 0.40122 0.40322 0.40783 0.41260 0.41652 0.41850 0.42443 0.42584 0.42683 0.43360 0.43550 0.44151 0.44241 0.44786 0.44992 0.45077 0.45659 0.46190 0.46537 0.46855 0.47637 0.48004 0.48515 0.48791 0.49295 0.50706 0.51522 0.51807 0.52486 0.52798 0.54213 0.54533 0.55519 0.57897 0.59550 0.60493 0.61732 0.63406 0.63877 0.66042 0.66841 0.67656 0.70036 0.70140 0.70611 0.71959 0.73700 0.74122 0.74232 0.74766 0.76247 0.76880 0.77227 0.77479 0.78056 0.78456 0.78883 0.79198 0.79739 0.79985 0.81324 0.82479 0.83882 0.84029 0.84124 0.84625 0.85643 0.86342 0.86440 0.87576 0.88352 0.88722 0.89218 0.90881 0.91276 0.92206 0.92704 0.94144 0.96595 0.97183 0.98775 0.99173 0.99490 0.99774 1.00566 1.02377 1.02717 1.03180 1.03559 1.04379 1.05365 1.05845 1.07252 1.08157 1.08932 1.09111 1.09323 1.10003 1.11240 1.12266 1.12812 1.13002 1.13730 1.14739 1.15849 1.16308 1.16647 1.17207 1.17607 1.18165 1.18519 1.18657 1.19737 1.20482 1.20667 1.21527 1.22778 1.24426 1.24920 1.26727 1.27588 1.28711 1.29194 1.29771 1.30303 1.30565 1.31750 1.32513 1.33229 1.34116 1.34581 1.35137 1.36110 1.36611 1.36906 1.37095 1.37672 1.37895 1.38456 1.39191 1.39427 1.40259 1.40837 1.41226 1.41458 1.41847 1.42368 1.43220 1.43309 1.44022 1.44207 1.44476 1.45122 1.45899 1.46268 1.46638 1.46812 1.47153 1.47692 1.47907 1.49925 1.50431 1.51641 1.52273 1.52630 1.53753 1.54499 1.55904 1.56371 1.58096 1.58419 1.58927 1.60480 1.61797 1.63037 1.63584 1.63979 1.64512 1.64715 1.66294 1.67151 1.68089 1.68672 1.70049 1.70846 1.72656 1.73148 1.73750 1.74954 1.76073 1.76625 1.78207 1.78303 1.78766 1.80169 1.80792 1.81691 1.82492 1.83170 1.83573 1.83760 1.84465 1.85036 1.85325 1.86024 1.87182 1.87758 1.88326 1.88888 1.89783 1.90332 1.90722 1.91840 1.92175 1.92809 1.92909 1.94047 1.95271 1.96102 1.96929 1.97477 1.97665 1.97746 1.99095 1.99923 2.00274 2.00754 2.01504 2.01744 2.02298 2.02583 2.03910 2.04326 2.04961 2.05098 2.05588 2.07104 2.07656 2.08457 2.08891 2.09293 2.09355 2.09704 2.10137 2.10697 2.11138 2.11443 2.12376 2.12771 2.14088 2.15121 2.15541 2.16280 2.16467 2.17475 2.17881 2.18016 2.18235 2.18840 2.19025 2.19937 2.20590 2.21946 2.22771 2.23765 2.24355 2.26548 2.27597 2.28393 2.30573 2.30916 2.32573 2.33128 2.33478 2.35114 2.35631 2.36153 2.36705 2.37424 2.38503 2.39230 2.40319 2.41528 2.42975 2.44170 2.45837 2.46983 2.48371 2.48827 2.51806 2.52822 2.54180 2.54925 2.56336 2.57383 2.57850 2.60025 2.61334 2.61835 2.62274 2.62523 2.62953 2.64035 2.64802 2.64921 2.66353 2.66591 2.66798 2.67857 2.68826 2.69665 2.70667 2.71221 2.71537 2.73125 2.73674 2.74720 2.75019 2.76585 2.77559 2.79061 2.81873 2.82127 2.83293 2.84299 2.85163 2.85948 2.86920 2.87810 2.88693 2.89720 2.90064 2.90275 2.90883 2.91324 2.93961 2.94504 2.95114 2.96432 2.97482 2.98601 2.99224 2.99654 3.00546 3.01139 3.01297 3.02211 3.05435 3.08181 3.10247 3.10774 3.13439 3.15785 3.17800 3.21024 3.25339 3.25395 3.25832 3.26999 3.27743 3.29892 3.32947 3.37817 3.41274 3.42562 3.43439 3.43553 3.44555 3.44680 3.44930 3.46499 3.46874 3.49240 3.49607 3.49998 3.52597 3.54227 3.55556 3.65252 3.65689 3.71883 4.24381 4.27700 4.29326 4.30984 4.31700 4.36480 4.38598 4.40088 4.44335 4.46269 4.49534 4.54848 4.55382 4.57482 4.60625 4.61390 4.64274 4.65730 4.68075 4.69138 4.77480 4.77643 4.84777 4.89357 4.93743 5.00331 5.03065</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="49">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="49">C C C C H H O C H H O P O O O C H H H H H O O P O O O C H H H N C C C H C N O O C H H H H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="49">-0.669457 -0.079923 -0.334683 0.378711 0.238380 0.213831 -0.357594 -0.246350 0.216582 0.218006 -0.718406 2.147663 -0.971866 -0.960862 -0.732265 -0.284952 0.186973 0.185116 0.182099 0.230457 0.231268 -0.326710 -0.817079 2.169008 -0.964668 -1.014165 -0.719051 -0.271371 0.186377 0.188426 0.183391 -0.138776 0.667816 -0.420114 0.674758 0.250549 0.375923 -0.521640 -0.597119 -0.661805 -0.151375 0.170673 0.181309 0.171746 0.416832 -0.684327 0.194808 0.195214 0.188640</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</scalar>
</module>
</module>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 7 8 11 12 13 14 15 16 22 23 24 25 26 27 28 32 33 34 35 37 38 39 40 41 46</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="29">C C C C O C O P O O O C O O P O O O C N C C C C N O O C C</array>
<array dataType="xsd:double" dictRef="x:charge" size="29">-0.439000 0.151345 -0.096303 0.592542 -0.357594 0.188237 -0.718406 2.147663 -0.971866 -0.960862 -0.732265 0.269237 -0.326710 -0.817079 2.169008 -0.964668 -1.014165 -0.719051 0.286823 -0.138776 0.667816 -0.169565 0.674758 0.375923 -0.104808 -0.597119 -0.661805 0.372352 -0.105666</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">392.698 9.596 350.682 16.089 -1.777 281.815</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">310.134 5.306 282.664 12.208 -0.748 241.039</array>
</module>
</property>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
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</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
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