<?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-3-14</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">46</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">46</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">116</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">116</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">630</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">132</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18N2O12P2)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18N2O12P2)]</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RM062X</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31+G(d,p)</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FOpt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">6-31+g(d,p)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scrf=(smd,solvent=water)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">geom=connectivity</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">m062x</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="-2" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-3.13609" y3="0.74391" z3="-0.14045"/>
<atom elementType="C" id="a2" x3="-1.61423" y3="0.74391" z3="-0.14045"/>
<atom elementType="C" id="a3" x3="-1.14546" y3="2.19177" z3="-0.14045"/>
<atom elementType="C" id="a4" x3="-3.60529" y3="2.18823" z3="-0.24404"/>
<atom elementType="H" id="a5" x3="-0.48597" y3="2.35883" z3="-0.96632"/>
<atom elementType="H" id="a6" x3="-4.21704" y3="2.33585" z3="-1.16924"/>
<atom elementType="O" id="a7" x3="-2.3732" y3="3.08134" z3="-0.27363"/>
<atom elementType="C" id="a8" x3="-4.5031" y3="2.54852" z3="0.95418"/>
<atom elementType="H" id="a9" x3="-5.52477" y3="2.34813" z3="0.70732"/>
<atom elementType="H" id="a10" x3="-4.21916" y3="1.96083" z3="1.80206"/>
<atom elementType="O" id="a11" x3="-4.35086" y3="3.93632" z3="1.26359"/>
<atom elementType="P" id="a12" x3="-5.18971" y3="4.8746" z3="0.10598"/>
<atom elementType="O" id="a13" x3="-6.82425" y3="4.37602" z3="0.04433"/>
<atom elementType="O" id="a14" x3="-4.47028" y3="4.66094" z3="-1.43053"/>
<atom elementType="O" id="a15" x3="-5.11347" y3="6.52512" z3="0.54653"/>
<atom elementType="C" id="a16" x3="-5.69595" y3="7.32262" z3="-0.48768"/>
<atom elementType="H" id="a17" x3="-5.80427" y3="8.32983" z3="-0.14316"/>
<atom elementType="H" id="a18" x3="-5.06247" y3="7.30676" z3="-1.34986"/>
<atom elementType="H" id="a19" x3="-6.65696" y3="6.92801" z3="-0.74388"/>
<atom elementType="H" id="a20" x3="-3.50909" y3="0.29414" z3="0.75592"/>
<atom elementType="H" id="a21" x3="-1.25225" y3="0.24622" z3="0.73487"/>
<atom elementType="O" id="a22" x3="-1.13046" y3="0.07878" z3="-1.31026"/>
<atom elementType="H" id="a23" x3="-1.22035" y3="-0.87055" z3="-1.1994"/>
<atom elementType="O" id="a24" x3="-3.63704" y3="-0.02605" z3="-1.23639"/>
<atom elementType="P" id="a25" x3="-4.42118" y3="-1.42401" z3="-0.64063"/>
<atom elementType="O" id="a26" x3="-3.88106" y3="-1.74656" z3="0.94945"/>
<atom elementType="O" id="a27" x3="-6.11175" y3="-1.16728" z3="-0.62728"/>
<atom elementType="O" id="a28" x3="-4.05488" y3="-2.75614" z3="-1.64827"/>
<atom elementType="C" id="a29" x3="-5.06379" y3="-3.75861" z3="-1.49981"/>
<atom elementType="H" id="a30" x3="-5.95098" y3="-3.45042" z3="-2.01246"/>
<atom elementType="H" id="a31" x3="-4.71414" y3="-4.68076" z3="-1.91487"/>
<atom elementType="H" id="a32" x3="-5.28118" y3="-3.89476" z3="-0.46101"/>
<atom elementType="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="H" id="a35" x3="-2.11378" y3="3.41996" z3="1.97966"/>
<atom elementType="H" id="a36" x3="-0.89871" y3="3.93988" z3="4.18104"/>
<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="-0.44987" y3="2.48942" z3="1.1199"/>
<atom elementType="N" id="a42" x3="-0.39018" y3="3.41645" z3="3.35446"/>
<atom elementType="C" id="a43" x3="2.91076" y3="2.01462" z3="2.69652"/>
<atom elementType="H" id="a44" x3="3.41826" y3="2.71111" z3="3.33075"/>
<atom elementType="H" id="a45" x3="2.95001" y3="1.03919" z3="3.13458"/>
<atom elementType="H" id="a46" x3="3.38505" y3="1.9943" z3="1.7376"/>
</atomArray>
<bondArray/>
<formula concise="C12H18N2O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">426.0821219999999</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">-2</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/12C.2N.12O.2P.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;33;34;37;41;43;38;42;7;11;13;14;15;22;24;26;27;28;39;40;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;35;36;44;45;46/rA:46nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0C0C0H0H0C0N0O0O0C0N0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1361,.7439,-.1404;-1.6142,.7439,-.1404;-1.1455,2.1918,-.1404;-3.6053,2.1882,-.244;-.486,2.3588,-.9663;-4.217,2.3359,-1.1692;-2.3732,3.0813,-.2736;-4.5031,2.5485,.9542;-5.5248,2.3481,.7073;-4.2192,1.9608,1.8021;-4.3509,3.9363,1.2636;-5.1897,4.8746,.106;-6.8243,4.376,.0443;-4.4703,4.6609,-1.4305;-5.1135,6.5251,.5465;-5.6959,7.3226,-.4877;-5.8043,8.3298,-.1432;-5.0625,7.3068,-1.3499;-6.657,6.928,-.7439;-3.5091,.2941,.7559;-1.2523,.2462,.7349;-1.1305,.0788,-1.3103;-1.2204,-.8706,-1.1994;-3.637,-.0261,-1.2364;-4.4212,-1.424,-.6406;-3.8811,-1.7466,.9495;-6.1117,-1.1673,-.6273;-4.0549,-2.7561,-1.6483;-5.0638,-3.7586,-1.4998;-5.951,-3.4504,-2.0125;-4.7141,-4.6808,-1.9149;-5.2812,-3.8948,-.461;.8363,2.1383,1.3237;-1.062,3.129,2.1374;-2.1138,3.42,1.9797;-.8987,3.9399,4.181;.896,3.0653,3.5583;1.508,2.4257,2.5408;1.3964,1.5616,.4131;1.4683,3.2547,4.6629;-.4499,2.4894,1.1199;-.3902,3.4165,3.3545;2.9108,2.0146,2.6965;3.4183,2.7111,3.3308;2.95,1.0392,3.1346;3.3851,1.9943,1.7376;</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=39U.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=39U.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="47">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 11 12 12 12 15 16 16 16 22 24 25 25 25 28 29 29 29 33 33 33 34 34 34 36 37 37 37 38 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="47">2 4 20 24 3 21 22 5 7 41 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 25 26 27 28 29 30 31 32 38 39 41 35 41 42 42 38 40 42 43 44 45 46</array>
<array dataType="xsd:double" dictRef="cc:distance" size="47">1.5219 1.5222 1.07 1.43 1.5219 1.07 1.43 1.07 1.522 1.47 1.1189 1.522 1.54 1.07 1.07 1.43 1.71 1.71 1.71 1.71 1.43 1.07 1.07 1.07 0.96 1.71 1.71 1.71 1.71 1.43 1.07 1.07 1.07 1.4196 1.2147 1.3487 1.1027 1.3487 1.4196 1.1026 1.3487 1.2584 1.3487 1.47 1.07 1.07 1.07</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">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="84">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="84">2 2 2 4 4 20 1 1 1 3 3 21 2 2 2 5 5 7 1 1 1 6 6 7 3 4 4 4 9 9 10 8 11 11 11 13 13 14 12 15 15 15 17 17 18 2 1 24 24 24 26 26 27 25 28 28 28 30 30 31 38 38 39 35 35 41 38 38 40 33 33 37 3 3 33 34 34 36 38 38 38 44 44 45</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 8 8 8 8 8 8 11 12 12 12 12 12 12 15 16 16 16 16 16 16 22 24 25 25 25 25 25 25 28 29 29 29 29 29 29 33 33 33 34 34 34 37 37 37 38 38 38 41 41 41 42 42 42 43 43 43 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="84">4 20 24 20 24 24 3 21 22 21 22 22 5 7 41 7 41 41 6 7 8 7 8 8 4 9 10 11 10 11 11 12 13 14 15 14 15 15 16 17 18 19 18 19 19 23 25 26 27 28 27 28 28 29 30 31 32 31 32 32 39 41 41 41 42 42 40 42 42 37 43 43 33 34 34 36 37 37 44 45 46 45 46 46</array>
<array dataType="xsd:double" dictRef="cc:angle" size="84">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 121.3733 121.8777 116.749 116.7536 121.3722 121.8742 121.8139 116.2445 121.8186 121.8759 119.062 119.062 121.8762 121.8762 116.2476 121.3716 121.8802 116.7483 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="105">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="105">4 4 4 20 20 20 24 24 24 2 2 2 20 20 20 24 24 24 2 4 20 1 1 1 21 21 21 22 22 22 1 3 21 2 5 41 2 2 5 5 7 7 1 6 8 1 1 1 6 6 6 7 7 7 4 9 10 8 8 8 11 13 14 12 12 12 1 1 1 24 26 27 25 25 25 39 39 41 41 38 38 39 39 35 35 42 42 35 35 41 41 40 40 42 42 38 38 40 40 33 33 33 37 37 37</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 11 11 11 12 12 12 15 15 15 24 24 24 25 25 25 28 28 28 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 38 38 38 38 38 38</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="105">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 24 24 24 3 3 3 3 3 3 3 3 3 22 22 22 7 7 7 41 41 41 41 41 41 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 12 12 12 15 15 15 16 16 16 25 25 25 28 28 28 29 29 29 38 38 38 38 41 41 41 41 41 41 41 41 42 42 42 42 38 38 38 38 42 42 42 42 43 43 43 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="105">3 21 22 3 21 22 3 21 22 6 7 8 6 7 8 6 7 8 25 25 25 5 7 41 5 7 41 5 7 41 23 23 23 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 26 27 28 29 29 29 30 31 32 37 43 37 43 3 34 3 34 3 33 3 33 36 37 36 37 33 43 33 43 34 36 34 36 44 45 46 44 45 46</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">630</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">630</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1070</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">630</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3286.0870820675</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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 46 out of a maximum of 246</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="132">0.00042 0.00107 0.00201 0.00352 0.00470 0.00616 0.00723 0.00860 0.01212 0.01351 0.01390 0.01501 0.01614 0.01731 0.01769 0.01865 0.01900 0.02025 0.02297 0.02571 0.02750 0.03615 0.03832 0.04019 0.04352 0.04570 0.05251 0.05501 0.05629 0.05741 0.05851 0.06101 0.06751 0.07184 0.07476 0.07596 0.07702 0.07959 0.08493 0.10150 0.10262 0.10284 0.10581 0.10616 0.11950 0.13988 0.14085 0.15454 0.15753 0.15829 0.15934 0.15946 0.15974 0.15997 0.16002 0.16019 0.16037 0.16096 0.16138 0.16285 0.16459 0.16601 0.16768 0.17383 0.18368 0.18563 0.19336 0.20357 0.20640 0.21982 0.22077 0.22620 0.23898 0.24303 0.24501 0.25059 0.25125 0.25250 0.25396 0.25658 0.26169 0.26703 0.27356 0.28042 0.28709 0.29955 0.30614 0.31514 0.31771 0.32348 0.33246 0.33779 0.34108 0.34735 0.34868 0.34933 0.35735 0.36212 0.36762 0.37090 0.37128 0.37133 0.37208 0.37224 0.37226 0.37228 0.37230 0.37241 0.37244 0.37283 0.37312 0.37357 0.37494 0.38115 0.38249 0.38860 0.40535 0.40716 0.41195 0.41551 0.42305 0.43577 0.44175 0.50501 0.53688 0.54737 0.55185 0.56400 0.58731 0.59936 0.80160 0.97075</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda">-2.36860852e-08</scalar>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="236">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 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 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</array>
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</module>
<module cmlx:templateRef="l103.itemconverge">
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<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
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</list>
</module>
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<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="dihed">
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</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C12H18N2O12P2(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>
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</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-1.052047" y3="-0.548763" z3="1.226288">
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</property>
</atom>
<atom elementType="C" id="a4" x3="0.89623" y3="0.658306" z3="0.326986">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="-1.263157" y3="-0.709264" z3="2.262904">
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</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>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
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</atomArray>
<bondArray/>
<formula concise="C12H18N2O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">426.0821219999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/12C.2N.12O.2P.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;33;34;37;41;43;38;42;7;11;13;14;15;22;24;26;27;28;39;40;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;35;36;44;45;46/rA:46nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0C0C0H0H0C0N0O0O0C0N0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1323,-.8321,.1275;-.0432,-1.5795,.7406;-1.052,-.5488,1.2263;.8962,.6583,.327;-1.2632,-.7093,2.2629;1.7205,1.1073,.9361;-.441,.8317,1.0329;.8877,1.387,-1.0297;1.8778,1.7196,-1.2621;.5481,.7175,-1.7921;.0104,2.5142,-.9598;.7619,3.7682,-.0728;2.2749,4.138,-.7785;.9954,3.2621,1.5438;-.2333,5.1586,-.0967;.3273,6.1615,.7547;-.1945,7.0844,.6102;.2344,5.8553,1.7757;1.3615,6.2953,.5152;1.2166,-1.06,-.9145;-.4956,-2.2096,.0036;.4085,-2.371,1.8426;.852,-3.1559,1.5129;2.358,-1.233,.7454;3.3192,-2.0782,-.3885;2.3282,-2.6587,-1.6554;4.5042,-1.0248,-1.0289;4.0863,-3.3964,.3848;5.2464,-3.7772,-.3596;6.0254,-3.0621,-.1966;5.5757,-4.743,-.0376;5.0061,-3.8115,-1.4017;-3.2199,-1.6002,.7076;-2.5637,.1772,-.5798;-1.8101,.9505,-.8032;-3.9748,.759,-2.1707;-4.6891,-.8704,-1.0715;-4.4167,-1.706,-.0484;-2.9838,-2.3577,1.6273;-5.7145,-1.0104,-1.7874;-2.2913,-.6584,.4433;-3.7605,.0713,-1.3358;-5.3868,-2.7562,.2935;-6.3762,-2.4126,.075;-5.1791,-3.6344,-.2814;-5.311,-2.9861,1.3358;</scalar>
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<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1397079 0.1181354 0.0718533</array>
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</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>
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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>
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</property>
</atom>
<atom elementType="H" id="a44" x3="3.297228" y3="1.312574" z3="3.86124">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="2.839202" y3="0.111522" z3="2.624679">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="3.596678" y3="1.645405" z3="2.135142">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C12H18N2O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">426.0821219999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/12C.2N.12O.2P.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;33;34;37;41;43;38;42;7;11;13;14;15;22;24;26;27;28;39;40;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;35;36;44;45;46/rA:46nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0C0C0H0H0C0N0O0O0C0N0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0434,1.0903,.2977;-1.6087,.9443,-.2381;-1.0329,2.3289,.0823;-3.3751,2.5329,-.0702;-.3307,2.6177,-.7069;-3.6931,2.5677,-1.1222;-2.1412,3.2377,.0808;-4.4298,3.1433,.8256;-5.3534,2.5598,.7474;-4.0847,3.1373,1.8627;-4.6814,4.515,.5051;-5.3791,4.8928,-.9196;-6.341,3.8014,-1.3239;-4.3334,5.3299,-1.9176;-6.1796,6.1977,-.3666;-6.7046,7.0984,-1.3519;-7.2934,7.8415,-.8146;-5.8914,7.592,-1.8901;-7.3495,6.5676,-2.0591;-3.0469,.9577,1.388;-1.0548,.1434,.2638;-1.6013,.7584,-1.6404;-1.9304,-.1483,-1.7994;-3.9917,.2225,-.3053;-3.7432,-1.3886,-.1855;-2.6924,-1.8008,-1.196;-3.5337,-1.781,1.2543;-5.219,-1.8051,-.7047;-5.4276,-3.1921,-1.0153;-5.2051,-3.8187,-.1467;-6.4794,-3.2967,-1.2789;-4.8032,-3.4899,-1.8614;.9692,1.7513,1.5134;-.863,2.9435,2.5186;-1.8302,3.4325,2.5251;-.5973,3.3793,4.5249;1.0498,2.3818,3.8848;1.6005,1.8005,2.7567;1.5317,1.196,.5648;1.6167,2.4047,4.977;-.3369,2.3711,1.4172;-.1868,2.9422,3.7064;2.9222,1.1754,2.8516;3.2972,1.3126,3.8612;2.8392,.1115,2.6247;3.5967,1.6454,2.1351;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C12H18N2O12P2(2-)</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="0.093884" y3="-0.923334" z3="-0.166303">
<property dictRef="g:atomicType">
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</property>
</atom>
<atom elementType="C" id="a2" x3="-0.910827" y3="-0.827299" z3="0.99483">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-1.036941" y3="0.692989" z3="1.149362">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="-1.171263" y3="0.936883" z3="2.208584">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a6" x3="1.773798" y3="-0.090759" z3="0.885157">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="0.202152" y3="1.249924" z3="0.692505">
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="2.328606" y3="-0.038878" z3="-1.552395">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a10" x3="0.996839" y3="1.119383" z3="-1.820306">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a12" x3="3.902986" y3="1.686266" z3="0.111396">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a13" x3="4.488874" y3="0.316282" z3="-0.133068">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a14" x3="3.628098" y3="2.102281" z3="1.536821">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a15" x3="4.785727" y3="2.836463" z3="-0.628401">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="5.968735" y3="3.279296" z3="0.051363">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="6.484258" y3="3.958096" z3="-0.627616">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="5.705491" y3="3.808075" z3="0.970986">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="6.622876" y3="2.433262" z3="0.283712">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="-0.425891" y3="-0.761816" z3="-1.120269">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="-1.871446" y3="-1.29653" z3="0.755817">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a22" x3="-0.370788" y3="-1.365636" z3="2.186258">
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</property>
</atom>
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</property>
</atom>
<atom elementType="P" id="a25" x3="0.006387" y3="-3.535817" z3="-0.35583">
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<atom elementType="C" id="a29" x3="1.12372" y3="-5.866568" z3="-0.667915">
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</property>
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</property>
</atom>
<atom elementType="H" id="a35" x3="-1.052844" y3="2.152156" z3="-1.236337">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="-2.96425" y3="2.946625" z3="-2.348702">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a37" x3="-4.400446" y3="2.278972" z3="-1.080191">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a38" x3="-4.56952" y3="1.585898" z3="0.10503">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a39" x3="-3.769997" y3="0.431699" z3="1.894881">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a40" x3="-5.337927" y3="2.73349" z3="-1.735439">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a41" x3="-2.180291" y3="1.262635" z3="0.351607">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a42" x3="-3.101301" y3="2.432337" z3="-1.484872">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a43" x3="-5.925528" y3="1.372504" z3="0.617297">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="-6.627752" y3="1.861908" z3="-0.050644">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="-6.134286" y3="0.302627" z3="0.661065">
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</property>
</atom>
<atom elementType="H" id="a46" x3="-6.004455" y3="1.796636" z3="1.618818">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C12H18N2O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">426.0821219999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/12C.2N.12O.2P.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;33;34;37;41;43;38;42;7;11;13;14;15;22;24;26;27;28;39;40;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;35;36;44;45;46/rA:46nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0C0C0H0H0C0N0O0O0C0N0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0939,-.9233,-.1663;-.9108,-.8273,.9948;-1.0369,.693,1.1494;1.0394,.2351,.1345;-1.1713,.9369,2.2086;1.7738,-.0908,.8852;.2022,1.2499,.6925;1.737,.7637,-1.0989;2.3286,-.0389,-1.5524;.9968,1.1194,-1.8203;2.5703,1.8894,-.8064;3.903,1.6863,.1114;4.4889,.3163,-.1331;3.6281,2.1023,1.5368;4.7857,2.8365,-.6284;5.9687,3.2793,.0514;6.4843,3.9581,-.6276;5.7055,3.8081,.971;6.6229,2.4333,.2837;-.4259,-.7618,-1.1203;-1.8714,-1.2965,.7558;-.3708,-1.3656,2.1863;-.35,-2.3356,2.0652;.8343,-2.134,-.2097;.0064,-3.5358,-.3558;-.5678,-3.9112,.9949;-.9341,-3.4689,-1.5315;1.3065,-4.4418,-.6876;1.1237,-5.8666,-.6679;.3389,-6.1637,-1.3696;2.0718,-6.3058,-.9759;.871,-6.2032,.3408;-3.5221,1.0505,.8555;-2.0232,1.9469,-.7994;-1.0528,2.1522,-1.2363;-2.9642,2.9466,-2.3487;-4.4004,2.279,-1.0802;-4.5695,1.5859,.105;-3.77,.4317,1.8949;-5.3379,2.7335,-1.7354;-2.1803,1.2626,.3516;-3.1013,2.4323,-1.4849;-5.9255,1.3725,.6173;-6.6278,1.8619,-.0506;-6.1343,.3026,.6611;-6.0045,1.7966,1.6188;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1563196 0.1053529 0.0710454</array>
</module>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
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<array dataType="xsd:integer" dictRef="x:elementType" size="46">6 6 6 6 1 1 8 6 1 1 8 15 8 8 8 6 1 1 1 1 1 8 1 8 15 8 8 8 6 1 1 1 6 6 1 1 6 7 8 8 6 7 6 1 1 1</array>
<list>
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<array dataType="xsd:double" dictRef="cc:force" size="3">0.006398189 -0.011560959 -0.027030286</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">0.011309766 0.017572427 -0.013641401</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005444336 0.005472127 -0.014823418</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.019015666 0.000443293 0.010146476</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002647686 -0.060638493 0.002305881</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.022626145 0.006653554 -0.017714126</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.049133100 -0.034153976 -0.090240981</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.026331273 -0.054774048 0.011343056</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004400698 -0.006029902 0.015397761</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.066635913 -0.015578676 0.013191060</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">0.011598778 0.004295923 0.015039204</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.025780350 -0.028409371 -0.045310736</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.015333056 -0.000526590 0.045091907</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000954978 -0.005687744 -0.029635828</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.042148605 -0.026439103 -0.022397975</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.011159764 0.001560721 -0.020466469</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.072820942 0.051087689 0.039864846</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.060580028 0.023962928 0.002958375</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.013791860 0.003695528 -0.002279473</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004008951 0.009389176 0.007567883</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001052895 -0.014540492 0.006512587</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003216813 0.000217382 -0.012824968</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.115366917</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.031291588</scalar>
</list>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2163.03276909</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT160245.600S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Thu Feb  6 08:13:30 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">
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<array dataType="xsd:string" dictRef="cc:elementType" size="46">C C C C H H O C H H O P O O O C H H H H H O H O P O O O C H H H C C H H C N O O C N C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="46">-0.352656 0.386115 -0.787704 -0.607585 0.216686 0.220211 -0.334161 -0.463179 0.222161 0.214370 -0.440526 1.771694 -0.967853 -0.923944 -0.563440 -0.323541 0.199270 0.193469 0.186280 0.212394 0.213948 -0.573479 0.435496 -0.449197 1.709922 -0.871194 -0.965069 -0.577644 -0.275175 0.192636 0.195603 0.184156 0.286953 -0.274594 0.228443 0.442583 0.744675 -0.320713 -0.645443 -0.700235 1.071284 -0.454223 -0.295287 0.208087 0.220702 0.209703</array>
</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="46">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="46">C C C C H H O C H H O P O O O C H H H H H O H O P O O O C H H H C C H H C N O O C N C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="46">0.249809 -0.184169 -0.671337 -0.722645 0.209148 0.205906 -0.334807 0.012262 0.200608 0.195544 -0.719351 2.116291 -0.971353 -0.983492 -0.747794 -0.303438 0.186206 0.184572 0.180903 0.223700 0.213147 -0.614489 0.456907 -0.815858 2.265458 -1.010281 -0.930708 -0.739021 -0.285901 0.184851 0.190314 0.187703 0.112831 -0.181157 0.251632 0.421187 0.771124 -0.324829 -0.628502 -0.647024 0.886115 -0.425394 -0.294684 0.210175 0.210682 0.209159</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">-12.7645 7.8880 -7.3685</array>
<scalar dataType="xsd:double" dictRef="x:dipole">16.7167</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-275.8020 -232.8154 -212.2958</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-22.5777 -11.2660 -8.0022</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-35.4976 7.4890 28.0086 -22.5777 -11.2660 -8.0022</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-76.5958 13.8036 -49.1716 80.7498 -57.5803 41.3144 22.3486 24.5892 -11.9040 -39.7214</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11860.5963 -6707.7180 -1417.7405 747.0244 -508.7175 -252.7906 78.0225 -25.9151 -91.3502 -3223.7841 -2460.2994 -1538.3659 220.0481 -156.8170 -81.5891</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:occupiedorbs">
<array dataType="xsd:string" delimiter="|" size="116">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
</property>
<property dictRef="cc:occupiedorbs">
<array dataType="xsd:string" delimiter="|" size="116">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
</property>
</propertyList>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
<scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
<scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2163.0327691</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">1.889E-9</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.318E-6</scalar>
<scalar dataType="xsd:string" dictRef="x:Quadrupole">0.0585023,-11.0743174,11.0158151,17.8349179,-16.1334342,16.3561712</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H18N2O12P2)]</scalar>
<array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">3.5146957 0.8071858 5.5000242</array>
</module>
</module>
<molecule formalCharge="-2" id="mol9999" spinMultiplicity="1">
<atomArray>
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<atom elementType="P" id="a25" x3="-3.743178" y3="-1.388639" z3="-0.185548">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a26" x3="-2.692367" y3="-1.800815" z3="-1.19602">
<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="a28" x3="-5.219013" y3="-1.805055" z3="-0.704736">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="-5.427649" y3="-3.192062" z3="-1.015279">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-5.20514" y3="-3.818732" z3="-0.14671">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="-6.479361" y3="-3.296698" z3="-1.278934">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a32" x3="-4.803176" y3="-3.489899" z3="-1.861409">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a33" x3="0.969158" y3="1.751314" z3="1.513422">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="-0.862988" y3="2.943532" z3="2.518648">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a35" x3="-1.830207" y3="3.432465" z3="2.525132">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="-0.597271" y3="3.379301" z3="4.524896">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a37" x3="1.0498" y3="2.381832" z3="3.884779">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a38" x3="1.600546" y3="1.800528" z3="2.756748">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a39" x3="1.531728" y3="1.1960" z3="0.564765">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a40" x3="1.616683" y3="2.404684" z3="4.97699">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a41" x3="-0.336909" y3="2.371112" z3="1.417188">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a42" x3="-0.186807" y3="2.942229" z3="3.706383">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a43" x3="2.922237" y3="1.175353" z3="2.85162">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="3.297228" y3="1.312574" z3="3.86124">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="2.839202" y3="0.111522" z3="2.624679">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="3.596678" y3="1.645405" z3="2.135142">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C12H18N2O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">426.0821219999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/12C.2N.12O.2P.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;33;34;37;41;43;38;42;7;11;13;14;15;22;24;26;27;28;39;40;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;35;36;44;45;46/rA:46nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0C0C0H0H0C0N0O0O0C0N0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0434,1.0903,.2977;-1.6087,.9443,-.2381;-1.0329,2.3289,.0823;-3.3751,2.5329,-.0702;-.3307,2.6177,-.7069;-3.6931,2.5677,-1.1222;-2.1412,3.2377,.0808;-4.4298,3.1433,.8256;-5.3534,2.5598,.7474;-4.0847,3.1373,1.8627;-4.6814,4.515,.5051;-5.3791,4.8928,-.9196;-6.341,3.8014,-1.3239;-4.3334,5.3299,-1.9176;-6.1796,6.1977,-.3666;-6.7046,7.0984,-1.3519;-7.2934,7.8415,-.8146;-5.8914,7.592,-1.8901;-7.3495,6.5676,-2.0591;-3.0469,.9577,1.388;-1.0548,.1434,.2638;-1.6013,.7584,-1.6404;-1.9304,-.1483,-1.7994;-3.9917,.2225,-.3053;-3.7432,-1.3886,-.1855;-2.6924,-1.8008,-1.196;-3.5337,-1.781,1.2543;-5.219,-1.8051,-.7047;-5.4276,-3.1921,-1.0153;-5.2051,-3.8187,-.1467;-6.4794,-3.2967,-1.2789;-4.8032,-3.4899,-1.8614;.9692,1.7513,1.5134;-.863,2.9435,2.5186;-1.8302,3.4325,2.5251;-.5973,3.3793,4.5249;1.0498,2.3818,3.8848;1.6005,1.8005,2.7567;1.5317,1.196,.5648;1.6167,2.4047,4.977;-.3369,2.3711,1.4172;-.1868,2.9422,3.7064;2.9222,1.1754,2.8516;3.2972,1.3126,3.8612;2.8392,.1115,2.6247;3.5967,1.6454,2.1351;</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="47">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 11 12 12 12 15 16 16 16 22 24 25 25 25 28 29 29 29 33 33 33 34 34 34 36 37 37 37 38 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="47">2 4 20 24 3 21 22 5 7 41 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 25 26 27 28 29 30 31 32 38 39 41 35 41 42 42 38 40 42 43 44 45 46</array>
<array dataType="xsd:double" dictRef="cc:distance" size="47">1.5385 1.5252 1.0983 1.4199 1.5333 1.0955 1.4145 1.0952 1.4333 1.506 1.0995 1.429 1.5125 1.0953 1.0931 1.4308 1.6308 1.5099 1.5101 1.6277 1.4345 1.0897 1.093 1.0944 0.9777 1.6346 1.515 1.507 1.619 1.4366 1.0939 1.0893 1.093 1.3953 1.2348 1.4489 1.0838 1.3482 1.3667 1.0146 1.3834 1.2308 1.3693 1.4652 1.0857 1.0909 1.0905</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="84">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="84">2 2 2 4 4 20 1 1 1 3 3 21 2 2 2 5 5 7 1 1 1 6 6 7 3 4 4 4 9 9 10 8 11 11 11 13 13 14 12 15 15 15 17 17 18 2 1 24 24 24 26 26 27 25 28 28 28 30 30 31 38 38 39 35 35 41 38 38 40 33 33 37 3 3 33 34 34 36 38 38 38 44 44 45</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 8 8 8 8 8 8 11 12 12 12 12 12 12 15 16 16 16 16 16 16 22 24 25 25 25 25 25 25 28 29 29 29 29 29 29 33 33 33 34 34 34 37 37 37 38 38 38 41 41 41 42 42 42 43 43 43 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="84">4 20 24 20 24 24 3 21 22 21 22 22 5 7 41 7 41 41 6 7 8 7 8 8 4 9 10 11 10 11 11 12 13 14 15 14 15 15 16 17 18 19 18 19 19 23 25 26 27 28 27 28 28 29 30 31 32 31 32 32 39 41 41 41 42 42 40 42 42 37 43 43 33 34 34 36 37 37 44 45 46 45 46 46</array>
<array dataType="xsd:double" dictRef="cc:angle" size="84">102.0376 109.7125 114.6379 110.67 109.2916 110.2206 101.0502 112.4113 111.2605 111.9969 108.8961 110.8258 109.1692 106.3823 112.5869 109.1339 109.57 109.9077 108.8829 104.6673 112.9863 109.5856 110.6228 109.905 110.7929 109.3113 109.8541 112.1407 109.3271 110.275 105.8589 119.5379 109.814 110.3748 95.7028 118.2558 110.9235 109.4546 116.7447 106.6892 110.4531 110.7876 109.6832 109.3333 109.8363 106.3413 118.0234 108.9505 110.3496 95.2477 118.037 110.3906 111.4768 116.747 110.6051 106.576 110.3324 109.4839 110.0203 109.7602 119.6215 116.8721 123.5064 123.0019 115.8974 121.1 123.2338 115.1678 121.5983 124.1437 116.7976 119.0541 117.6119 123.7597 118.6275 120.0333 124.0834 115.8826 108.5329 109.5094 109.3565 110.0586 110.0527 109.3135</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="105">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="105">4 4 4 20 20 20 24 24 24 2 2 2 20 20 20 24 24 24 2 4 20 1 1 1 21 21 21 22 22 22 1 3 21 2 5 41 2 2 5 5 7 7 1 6 8 1 1 1 6 6 6 7 7 7 4 9 10 8 8 8 11 13 14 12 12 12 1 1 1 24 26 27 25 25 25 39 39 41 41 38 38 39 39 35 35 42 42 35 35 41 41 40 40 42 42 38 38 40 40 33 33 33 37 37 37</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 11 11 11 12 12 12 15 15 15 24 24 24 25 25 25 28 28 28 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 38 38 38 38 38 38</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="105">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 24 24 24 3 3 3 3 3 3 3 3 3 22 22 22 7 7 7 41 41 41 41 41 41 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 12 12 12 15 15 15 16 16 16 25 25 25 28 28 28 29 29 29 38 38 38 38 41 41 41 41 41 41 41 41 42 42 42 42 38 38 38 38 42 42 42 42 43 43 43 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="105">3 21 22 3 21 22 3 21 22 6 7 8 6 7 8 6 7 8 25 25 25 5 7 41 5 7 41 5 7 41 23 23 23 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 26 27 28 29 29 29 30 31 32 37 43 37 43 3 34 3 34 3 33 3 33 36 37 36 37 33 43 33 43 34 36 34 36 44 45 46 44 45 46</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="105">37.4623 157.0233 -78.0086 -79.9114 39.6496 164.6177 155.4601 -84.9789 39.9892 82.0477 -35.0648 -154.6232 -161.2688 81.6187 -37.9397 -39.705 -156.8175 83.6241 59.6308 173.4359 -64.729 -145.1734 -27.5343 92.9094 94.9692 -147.3917 -26.948 -27.957 89.682 -149.8742 -72.3404 177.1376 53.5116 6.132 123.7945 -116.0252 74.9864 -104.6512 -46.7036 133.6588 -166.619 13.7433 18.4236 -98.2051 140.0303 -60.1471 59.8123 177.2375 62.2141 -177.8265 -60.4012 -176.642 -56.6826 60.7427 67.2703 -54.7974 -172.9438 32.7951 -99.3179 147.4695 164.7832 -81.4583 50.8073 173.9599 -66.8897 55.0457 -78.5144 52.5884 167.8153 168.8844 56.4231 -76.8225 57.3394 176.2668 -64.6237 -179.1145 0.0937 0.897 -179.8948 179.9411 -0.4021 -0.0469 179.6099 -0.7998 179.566 179.5265 -0.1077 0.1918 -179.5018 179.8876 0.1941 179.2925 0.101 -0.8123 179.9962 0.248 -179.4571 -179.8549 0.44 178.5874 -61.2438 58.5164 -2.1622 118.0066 -122.2333</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="105">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
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<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 78.59 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">0.00039191 0.00000012</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000010 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="236">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 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 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</array>
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000018 0.000004 0.001599 0.000392</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 YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-1.533903e-08</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 11 12 12 12 15 16 16 16 22 24 25 25 25 28 29 29 29 33 33 33 34 34 34 36 37 37 37 38 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="47">2 4 20 24 3 21 22 5 7 41 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 25 26 27 28 29 30 31 32 38 39 41 35 41 42 42 38 40 42 43 44 45 46</array>
<array dataType="xsd:double" dictRef="cc:distance" size="47">1.5385 1.5252 1.0983 1.4199 1.5333 1.0955 1.4145 1.0952 1.4333 1.506 1.0995 1.429 1.5125 1.0953 1.0931 1.4308 1.6308 1.5099 1.5101 1.6277 1.4345 1.0897 1.093 1.0944 0.9777 1.6346 1.515 1.507 1.619 1.4366 1.0939 1.0893 1.093 1.3953 1.2348 1.4489 1.0838 1.3482 1.3667 1.0146 1.3834 1.2308 1.3693 1.4652 1.0857 1.0909 1.0905</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="84">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="84">2 2 2 4 4 20 1 1 1 3 3 21 2 2 2 5 5 7 1 1 1 6 6 7 3 4 4 4 9 9 10 8 11 11 11 13 13 14 12 15 15 15 17 17 18 2 1 24 24 24 26 26 27 25 28 28 28 30 30 31 38 38 39 35 35 41 38 38 40 33 33 37 3 3 33 34 34 36 38 38 38 44 44 45</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 8 8 8 8 8 8 11 12 12 12 12 12 12 15 16 16 16 16 16 16 22 24 25 25 25 25 25 25 28 29 29 29 29 29 29 33 33 33 34 34 34 37 37 37 38 38 38 41 41 41 42 42 42 43 43 43 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="84">4 20 24 20 24 24 3 21 22 21 22 22 5 7 41 7 41 41 6 7 8 7 8 8 4 9 10 11 10 11 11 12 13 14 15 14 15 15 16 17 18 19 18 19 19 23 25 26 27 28 27 28 28 29 30 31 32 31 32 32 39 41 41 41 42 42 40 42 42 37 43 43 33 34 34 36 37 37 44 45 46 45 46 46</array>
<array dataType="xsd:double" dictRef="cc:angle" size="84">102.0376 109.7125 114.6379 110.67 109.2916 110.2206 101.0502 112.4113 111.2605 111.9969 108.8961 110.8258 109.1692 106.3823 112.5869 109.1339 109.57 109.9077 108.8829 104.6673 112.9863 109.5856 110.6228 109.905 110.7929 109.3113 109.8541 112.1407 109.3271 110.275 105.8589 119.5379 109.814 110.3748 95.7028 118.2558 110.9235 109.4546 116.7447 106.6892 110.4531 110.7876 109.6832 109.3333 109.8363 106.3413 118.0234 108.9505 110.3496 95.2477 118.037 110.3906 111.4768 116.747 110.6051 106.576 110.3324 109.4839 110.0203 109.7602 119.6215 116.8721 123.5064 123.0019 115.8974 121.1 123.2338 115.1678 121.5983 124.1437 116.7976 119.0541 117.6119 123.7597 118.6275 120.0333 124.0834 115.8826 108.5329 109.5094 109.3565 110.0586 110.0527 109.3135</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="104">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="104">4 4 4 20 20 20 24 24 24 2 2 2 20 20 20 24 24 24 2 4 20 1 1 1 21 21 21 22 22 22 1 3 21 2 5 41 2 2 5 5 7 7 1 6 8 1 1 1 6 6 6 7 7 7 4 9 10 8 8 8 11 13 14 12 12 12 1 1 1 24 26 27 25 25 25 39 39 41 41 38 38 39 39 35 35 42 42 35 35 41 41 40 40 42 42 38 38 40 40 33 33 33 37 37</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 11 11 11 12 12 12 15 15 15 24 24 24 25 25 25 28 28 28 33 33 33 33 33 33 33 33 34 34 34 34 34 34 34 34 37 37 37 37 37 37 37 37 38 38 38 38 38</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="104">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 24 24 24 3 3 3 3 3 3 3 3 3 22 22 22 7 7 7 41 41 41 41 41 41 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 12 12 12 15 15 15 16 16 16 25 25 25 28 28 28 29 29 29 38 38 38 38 41 41 41 41 41 41 41 41 42 42 42 42 38 38 38 38 42 42 42 42 43 43 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="104">3 21 22 3 21 22 3 21 22 6 7 8 6 7 8 6 7 8 25 25 25 5 7 41 5 7 41 5 7 41 23 23 23 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 26 27 28 29 29 29 30 31 32 37 43 37 43 3 34 3 34 3 33 3 33 36 37 36 37 33 43 33 43 34 36 34 36 44 45 46 44 45</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="104">37.4623 157.0233 -78.0086 -79.9114 39.6496 164.6177 155.4601 -84.9789 39.9892 82.0477 -35.0648 -154.6232 -161.2688 81.6187 -37.9397 -39.705 -156.8175 83.6241 59.6308 173.4359 -64.729 -145.1734 -27.5343 92.9094 94.9692 -147.3917 -26.948 -27.957 89.682 -149.8742 -72.3404 177.1376 53.5116 6.132 123.7945 -116.0252 74.9864 -104.6512 -46.7036 133.6588 -166.619 13.7433 18.4236 -98.2051 140.0303 -60.1471 59.8123 177.2375 62.2141 -177.8265 -60.4012 -176.642 -56.6826 60.7427 67.2703 -54.7974 -172.9438 32.7951 -99.3179 147.4695 164.7832 -81.4583 50.8073 173.9599 -66.8897 55.0457 -78.5144 52.5884 167.8153 168.8844 56.4231 -76.8225 57.3394 176.2668 -64.6237 -179.1145 0.0937 0.897 -179.8948 179.9411 -0.4021 -0.0469 179.6099 -0.7998 179.566 179.5265 -0.1077 0.1918 -179.5018 179.8876 0.1941 179.2925 0.101 -0.8123 179.9962 0.248 -179.4571 -179.8549 0.44 178.5874 -61.2438 58.5164 -2.1622 118.0066</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
</module>
<scalar dictRef="l103.converged.count">1</scalar>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">6-31+G(d,p)</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">630</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">630</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">630</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1070</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">630</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">116</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">116</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3314.3218476977</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">
<array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 1.538472 0.000000 2.371126 1.533316 0.000000 1.525239 2.381597 2.355974 0.000000 3.271253 2.157166 1.095208 3.111447 0.000000 2.149619 2.785988 2.929900 1.099542 3.388346 0.000000 2.339300 2.375916 1.433264 1.429048 2.069483 2.074757 0.000000 2.532898 3.731748 3.571346 1.512453 4.407674 2.160550 2.408612 0.000000 2.774436 4.195698 4.377444 2.140774 5.229355 2.500432 3.349984 1.095315 0.000000 2.779163 3.918386 3.624500 2.145974 4.578857 3.063925 2.638709 1.093050 1.785202 0.000000 3.801830 4.768992 4.274203 2.442531 4.898669 2.723382 2.874704 1.430823 2.081615 2.024051 0.000000 4.625623 5.501932 5.144594 3.210421 5.541460 2.879230 3.771506 2.647183 2.867577 3.535325 1.630822 0.000000 4.566584 5.633533 5.685170 3.460824 6.156755 2.928157 4.464218 2.950570 2.609097 3.960562 2.570764 1.509928 0.000000 4.954356 5.429367 4.888641 3.486315 4.984303 2.944914 3.629943 3.509317 3.976996 4.377204 2.579709 1.510122 2.592153 0.000000 6.030174 6.964822 6.454330 4.624338 6.866048 4.464437 5.027033 3.716536 3.893430 4.327202 2.415909 1.627724 2.585496 2.562677 0.000000 7.226573 8.067380 7.548117 5.794209 7.817932 5.445179 6.146779 5.055607 5.180044 5.734816 3.770511 2.609342 3.317145 3.011732 1.434464 0.000000 8.054691 8.956540 8.389696 6.639924 8.705099 6.392976 6.967192 5.741342 5.839560 6.292263 4.430615 3.517146 4.181979 4.035652 2.035453 1.089745 0.000000 7.427637 8.078547 7.429399 5.936219 7.554147 5.537732 6.075231 5.413123 5.707000 6.098507 4.082856 2.913759 3.858978 2.746901 2.085193 1.092982 1.784519 0.000000 7.355066 8.239759 7.902575 6.002488 8.166571 5.499635 6.541644 5.345190 5.284271 6.148615 4.231697 2.825862 3.034679 3.263209 2.090368 1.094377 1.781811 1.789986 0.000000 1.098319 2.170966 2.764247 2.171475 3.810830 3.051341 2.779872 2.646816 2.880386 2.460309 4.013069 5.123405 5.127550 5.630098 6.352205 7.654707 8.382746 7.927868 7.865418 0.000000 2.202748 1.095488 2.193049 3.347333 2.754801 3.841668 3.284547 4.550311 4.954792 4.549736 5.685066 6.531188 6.621552 6.512055 7.957113 9.105101 9.967084 9.138559 9.289120 2.428013 0.000000 2.438462 1.414550 2.399344 2.959796 2.437797 2.813792 3.066059 4.446247 4.798389 4.909000 5.310497 5.646619 5.641315 5.332851 7.222852 8.143876 9.124235 8.072505 8.183071 3.361660 2.074347 0.000000 2.677869 1.932629 3.237713 3.502288 3.376980 3.307905 3.878779 4.896168 5.053382 5.371009 5.884275 6.170939 5.939653 5.983236 7.770534 8.689581 9.673093 8.695450 8.633461 3.553809 2.260265 0.977687 0.000000 1.419855 2.490816 3.652526 2.402765 4.393323 2.501271 3.558782 3.162622 2.902636 3.633891 4.422402 4.910646 4.400631 5.366743 6.363540 7.465545 8.319273 7.773732 7.389916 2.073716 2.992492 2.789899 2.572648 0.000000 2.620809 3.162536 4.608354 3.940448 5.288490 4.065983 4.903126 4.693906 4.364980 4.979615 6.017443 6.532375 5.914472 6.963265 7.970090 9.064279 9.909359 9.390046 8.934027 2.909693 3.126726 3.363652 2.725598 1.634573 0.000000 3.273127 3.102870 4.630554 4.529294 5.033938 4.482251 5.226949 5.616965 5.465584 5.973272 6.836590 7.218014 6.686825 7.352594 8.765037 9.763159 10.690621 9.946926 9.615789 3.796385 2.931361 2.817394 1.917106 2.564246 1.514974 0.000000 3.065980 3.655241 4.951642 4.515460 5.784047 4.958264 5.338943 5.023565 4.733964 4.986390 6.443417 7.257526 6.759531 7.827240 8.560900 9.782227 10.536059 10.163670 9.758974 2.784889 3.290832 4.308422 3.815943 2.579939 1.506998 2.590841 0.000000 3.757877 4.561956 5.935645 4.756084 6.592195 4.650098 5.959849 5.239410 4.601998 5.683807 6.457191 6.703241 5.751046 7.291287 8.067332 9.049756 9.867693 9.495402 8.744947 4.090297 4.698422 4.531537 3.841579 2.403529 1.618965 2.573969 2.584301 0.000000 5.074223 5.683162 7.141340 6.154762 7.734865 6.016195 7.303731 6.672472 6.016313 7.081498 7.890921 8.085601 7.059600 8.639174 9.442172 10.374890 11.192007 10.829466 10.001675 5.353916 5.646528 5.535182 4.702085 3.771658 2.603504 3.074086 3.275514 1.436577 0.000000 5.382355 5.969063 7.433208 6.610441 8.093362 6.635057 7.696317 7.072275 6.442557 7.326668 8.375531 8.747511 7.793737 9.359133 10.066168 11.085378 11.864575 11.563570 10.776400 5.461485 5.752603 6.014091 5.189111 4.222466 2.836229 3.389258 2.984747 2.089613 1.093909 0.000000 5.791197 6.541656 7.947538 6.714271 8.550686 6.494507 7.960366 7.078408 6.298568 7.549902 8.212036 8.270913 7.099589 8.912417 9.542874 10.397829 11.177565 10.921720 9.933262 6.082297 6.606075 6.353767 5.556598 4.418308 3.510396 4.072575 4.170289 2.035480 1.089293 1.782719 0.000000 5.360730 5.701083 7.200740 6.443731 7.657644 6.202648 7.491286 7.166539 6.611132 7.635809 8.348233 8.455100 7.471068 8.832474 9.898452 10.769768 11.648943 11.135285 10.376680 5.781398 5.636309 5.324410 4.407100 4.106338 2.889187 2.784109 3.773523 2.085548 1.092982 1.791618 1.784993 0.000000 4.244444 3.219359 2.527857 4.689499 2.714793 5.417528 3.733109 5.617802 6.419892 5.252145 6.370464 7.489271 8.105029 7.259147 8.626170 9.782086 10.525204 9.631465 10.254690 4.095668 2.871102 4.188014 4.794902 5.500414 5.912015 5.776285 5.728931 7.474052 8.470564 8.479588 9.421259 8.495861 0.000000 3.622275 3.486055 2.518427 3.630650 3.285369 4.626728 2.768306 3.953303 4.842342 3.293560 4.593870 6.001397 6.746078 6.117089 6.868892 8.146755 8.743615 8.144348 8.727186 3.160911 3.600193 4.755751 5.417064 5.016682 5.863095 6.297160 5.572511 7.205154 8.424387 8.466797 9.214432 8.723476 2.405956 0.000000 3.452332 3.724973 2.796601 3.151480 3.654913 4.185845 2.471733 3.119293 4.041624 2.368299 3.658046 5.156907 5.941234 5.440965 5.909887 7.227114 7.774307 7.299961 7.829830 2.982914 4.065983 4.955221 5.615488 4.794468 5.852375 6.479006 5.630050 7.024790 8.328293 8.432602 9.020376 8.717765 3.418519 1.083794 0.000000 5.393666 5.444103 4.585831 5.435798 5.293650 6.490966 4.706786 5.331882 6.128756 4.394114 5.841922 7.402670 8.208337 7.698652 7.939377 9.255765 9.657096 9.323456 9.955206 4.658846 5.369974 6.774032 7.363301 6.694606 7.403936 7.996994 6.778531 8.694084 9.859458 9.740023 10.623201 10.279127 3.764708 2.070152 2.349896 0.000000 5.593654 5.111955 4.335830 5.936719 4.800508 6.899240 5.038383 6.321765 7.132710 5.569839 6.987024 8.409410 9.152552 8.446152 9.214157 10.478596 11.022752 10.424752 11.108451 5.004507 4.748788 6.339638 6.898797 6.901846 7.331893 7.570526 6.727372 8.825627 9.850696 9.686288 10.751646 10.087281 2.455074 2.416728 3.353641 2.029172 0.000000 5.302566 4.472281 3.790387 5.769333 4.048989 6.607379 4.819425 6.472845 7.278124 5.908376 7.204188 8.473103 9.150034 8.337722 9.466915 10.673579 11.329170 10.548166 11.225849 4.917599 4.001440 5.538269 6.084764 6.568014 6.883551 6.857343 6.437834 8.455086 9.410084 9.291045 10.370792 9.503876 1.395325 2.726196 3.806170 3.232534 1.383361 0.000000 4.584121 3.251157 2.844937 5.125179 2.665903 5.659166 4.230032 6.276946 7.021261 6.082618 7.044258 7.976806 8.504989 7.592816 9.238520 10.312626 11.133203 10.101404 10.705790 4.658182 2.808690 3.856156 4.402622 5.675595 5.921820 5.470305 5.915837 7.496030 8.377622 8.428471 9.368089 8.244694 1.234831 3.550520 4.488588 4.998208 3.558221 2.274858 0.000000 6.733433 6.303396 5.566345 7.099911 6.012005 8.088296 6.228030 7.371560 8.154462 6.537721 8.007259 9.481664 10.245804 9.565338 10.184523 11.459981 11.936959 11.420882 12.133751 6.060008 5.870597 7.540226 8.063459 8.007349 8.352797 8.623236 7.609554 9.835175 10.809879 10.560327 11.712740 11.078105 3.583641 3.533068 4.353044 2.460866 1.230774 2.301031 4.575573 0.000000 3.196649 2.528457 1.506040 3.386619 2.138367 4.213213 2.406742 4.206917 5.064514 3.851218 4.929729 6.102739 6.753388 5.987245 7.208519 8.400219 9.126817 8.309540 8.880919 3.056590 2.609233 3.680768 4.385584 4.576085 5.320448 5.457290 5.242756 6.765935 7.923474 8.028676 8.781963 8.065246 1.448869 1.348199 2.141016 3.277512 2.830562 2.423575 2.366287 4.060769 0.000000 4.817506 4.644602 3.771751 4.959391 4.427533 5.979100 4.129391 5.132498 5.966184 4.316377 5.737818 7.222516 7.994737 7.384062 7.943681 9.238122 9.744012 9.245728 9.883699 4.182508 4.520806 5.946218 6.550223 6.161749 6.822853 7.266901 6.286788 8.204741 9.348265 9.259622 10.167292 9.679021 2.750202 1.366725 2.082414 1.014632 1.369331 2.323772 3.984023 2.270677 2.364132 0.000000 6.489855 5.488979 4.964184 7.073653 5.032395 7.841716 6.129368 7.875937 8.650450 7.343374 8.629818 9.846526 10.494685 9.625480 10.882368 12.059421 12.737264 11.888554 12.597577 6.149835 4.855771 6.388599 6.850734 7.660010 7.760555 7.534239 7.278131 9.370723 10.185668 9.999257 11.200481 10.181318 2.436600 4.191092 5.271325 4.477073 2.455408 1.465166 2.676499 2.780813 3.756257 3.676768 0.000000 7.276767 6.403755 5.836399 7.839999 5.977713 8.676097 6.897419 8.501414 9.278178 7.862406 9.229122 10.533449 11.223864 10.380764 11.469571 12.676390 13.291038 12.527577 13.267154 6.818439 5.766156 7.387176 7.842548 8.466159 8.558059 8.434709 7.939051 10.153527 10.963379 10.709073 11.968646 11.019483 3.335364 4.665830 5.706988 4.458579 2.488935 2.082483 3.741300 2.293869 4.505646 3.849449 1.085716 0.000000 6.401376 5.354685 5.135537 7.193267 5.237241 7.921032 6.406934 8.078812 8.754231 7.594553 8.968927 10.147089 10.652810 9.965432 11.284047 12.478598 13.200409 12.351702 12.939366 6.073875 4.553909 6.190899 6.510717 7.433537 7.312700 6.989494 6.787785 8.927099 9.617889 9.372243 10.662541 9.565624 2.724127 4.662374 5.730789 5.108674 3.153429 2.098678 2.669986 3.505212 4.080620 4.282489 1.090932 1.783647 0.000000 6.911920 5.763631 5.110247 7.365935 4.944365 8.037520 6.299121 8.269415 9.103055 7.829710 8.911639 10.022070 10.741066 9.637749 11.070648 12.166037 12.871920 11.899093 12.713666 6.720763 5.233948 6.485381 7.017628 8.097099 8.274328 7.907285 7.959846 9.883673 10.712830 10.608282 11.730595 10.625503 2.702149 4.660561 5.726845 5.128990 3.176498 2.096426 2.632882 3.545841 4.063891 4.297128 1.090486 1.783217 1.779385 0.000000</array>
</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C12H18N2O12P2(2-)</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="0.093884" y3="-0.923334" z3="-0.166303">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="-0.910827" y3="-0.827299" z3="0.99483">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-1.036941" y3="0.692989" z3="1.149362">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="1.039367" y3="0.235076" z3="0.134533">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="-1.171263" y3="0.936883" z3="2.208584">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a6" x3="1.773798" y3="-0.090759" z3="0.885157">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="0.202152" y3="1.249924" z3="0.692505">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a8" x3="1.736996" y3="0.763666" z3="-1.098925">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a9" x3="2.328606" y3="-0.038878" z3="-1.552395">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a10" x3="0.996839" y3="1.119383" z3="-1.820306">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a11" x3="2.570333" y3="1.889383" z3="-0.806405">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a12" x3="3.902986" y3="1.686266" z3="0.111396">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a13" x3="4.488874" y3="0.316282" z3="-0.133068">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a14" x3="3.628098" y3="2.102281" z3="1.536821">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a15" x3="4.785727" y3="2.836463" z3="-0.628401">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="5.968735" y3="3.279296" z3="0.051363">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="6.484258" y3="3.958096" z3="-0.627616">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="5.705491" y3="3.808075" z3="0.970986">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="6.622876" y3="2.433262" z3="0.283712">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a20" x3="-0.425891" y3="-0.761816" z3="-1.120269">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="-1.871446" y3="-1.29653" z3="0.755817">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a22" x3="-0.370788" y3="-1.365636" z3="2.186258">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="-0.350015" y3="-2.335575" z3="2.065179">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a24" x3="0.834346" y3="-2.134044" z3="-0.209726">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="P" id="a25" x3="0.006387" y3="-3.535817" z3="-0.35583">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a26" x3="-0.567811" y3="-3.91115" z3="0.994935">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a27" x3="-0.934054" y3="-3.468897" z3="-1.531472">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a28" x3="1.306462" y3="-4.441797" z3="-0.687573">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a29" x3="1.12372" y3="-5.866568" z3="-0.667915">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="0.338854" y3="-6.163745" z3="-1.369562">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="2.071767" y3="-6.305751" z3="-0.975947">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a32" x3="0.870956" y3="-6.203152" z3="0.340763">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a33" x3="-3.522065" y3="1.050542" z3="0.855472">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="-2.023172" y3="1.946888" z3="-0.799371">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a35" x3="-1.052844" y3="2.152156" z3="-1.236337">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="-2.96425" y3="2.946625" z3="-2.348702">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a37" x3="-4.400446" y3="2.278972" z3="-1.080191">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a38" x3="-4.56952" y3="1.585898" z3="0.10503">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a39" x3="-3.769997" y3="0.431699" z3="1.894881">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a40" x3="-5.337927" y3="2.73349" z3="-1.735439">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a41" x3="-2.180291" y3="1.262635" z3="0.351607">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a42" x3="-3.101301" y3="2.432337" z3="-1.484872">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a43" x3="-5.925528" y3="1.372504" z3="0.617297">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="-6.627752" y3="1.861908" z3="-0.050644">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="-6.134286" y3="0.302627" z3="0.661065">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="-6.004455" y3="1.796636" z3="1.618818">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C12H18N2O12P2"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">426.0821219999999</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/12C.2N.12O.2P.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;29;33;34;37;41;43;38;42;7;11;13;14;15;22;24;26;27;28;39;40;12;25;5;6;9;10;17;18;19;20;21;23;30;31;32;35;36;44;45;46/rA:46nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0H0O0P0O0O0O0C0H0H0H0C0C0H0H0C0N0O0O0C0N0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0939,-.9233,-.1663;-.9108,-.8273,.9948;-1.0369,.693,1.1494;1.0394,.2351,.1345;-1.1713,.9369,2.2086;1.7738,-.0908,.8852;.2022,1.2499,.6925;1.737,.7637,-1.0989;2.3286,-.0389,-1.5524;.9968,1.1194,-1.8203;2.5703,1.8894,-.8064;3.903,1.6863,.1114;4.4889,.3163,-.1331;3.6281,2.1023,1.5368;4.7857,2.8365,-.6284;5.9687,3.2793,.0514;6.4843,3.9581,-.6276;5.7055,3.8081,.971;6.6229,2.4333,.2837;-.4259,-.7618,-1.1203;-1.8714,-1.2965,.7558;-.3708,-1.3656,2.1863;-.35,-2.3356,2.0652;.8343,-2.134,-.2097;.0064,-3.5358,-.3558;-.5678,-3.9112,.9949;-.9341,-3.4689,-1.5315;1.3065,-4.4418,-.6876;1.1237,-5.8666,-.6679;.3389,-6.1637,-1.3696;2.0718,-6.3058,-.9759;.871,-6.2032,.3408;-3.5221,1.0505,.8555;-2.0232,1.9469,-.7994;-1.0528,2.1522,-1.2363;-2.9642,2.9466,-2.3487;-4.4004,2.279,-1.0802;-4.5695,1.5859,.105;-3.77,.4317,1.8949;-5.3379,2.7335,-1.7354;-2.1803,1.2626,.3516;-3.1013,2.4323,-1.4849;-5.9255,1.3725,.6173;-6.6278,1.8619,-.0506;-6.1343,.3026,.6611;-6.0045,1.7966,1.6188;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1563196 0.1053529 0.0710454</array>
</module>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2163.03276909</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=1111111111111111111111111111111111111111111111</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   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  0 Test12= 5.96D-14 1.00D-09 XBig12= 1.13D+02 3.99D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   138 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  1 Test12= 5.96D-14 1.00D-09 XBig12= 1.09D+01 2.47D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  2 Test12= 5.96D-14 1.00D-09 XBig12= 2.44D-01 4.31D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  3 Test12= 5.96D-14 1.00D-09 XBig12= 2.61D-03 3.02D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  4 Test12= 5.96D-14 1.00D-09 XBig12= 2.01D-05 2.50D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  5 Test12= 5.96D-14 1.00D-09 XBig12= 1.31D-07 1.43D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  6 Test12= 5.96D-14 1.00D-09 XBig12= 5.45D-10 1.10D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">24 vectors produced by pass  7 Test12= 5.96D-14 1.00D-09 XBig12= 1.90D-12 5.18D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 5.96D-14 1.00D-09 XBig12= 6.53D-15 3.98D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.78D-15</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   972 with   141 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      322.16 Bohr**3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT46380.100S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Thu Feb  6 09:02:11 2025</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="116">-78.18625 -78.17956 -19.67191 -19.66602 -19.66386 -19.66370 -19.66126 -19.64868 -19.64001 -19.63925 -19.60566 -19.60316 -19.59880 -19.59763 -14.83352 -14.83013 -10.71490 -10.68214 -10.62298 -10.61643 -10.61450 -10.60693 -10.60478 -10.60210 -10.59120 -10.58881 -10.57725 -10.57037 -6.96668 -6.95995 -5.08517 -5.08440 -5.08260 -5.07833 -5.07771 -5.07595 -1.21175 -1.21000 -1.19915 -1.18479 -1.17962 -1.15631 -1.14558 -1.14207 -1.09588 -1.09201 -1.08479 -1.05546 -1.05339 -1.04883 -0.92443 -0.88858 -0.85787 -0.83168 -0.80504 -0.79258 -0.77203 -0.75904 -0.73497 -0.70572 -0.69095 -0.65596 -0.65436 -0.63353 -0.63249 -0.60344 -0.59513 -0.58876 -0.58249 -0.57832 -0.56653 -0.56296 -0.54923 -0.54851 -0.54355 -0.53853 -0.53722 -0.53372 -0.52715 -0.51982 -0.50744 -0.50532 -0.50484 -0.50225 -0.48982 -0.48514 -0.48285 -0.47761 -0.47134 -0.46137 -0.46116 -0.45495 -0.43757 -0.43311 -0.42945 -0.42698 -0.42316 -0.40850 -0.39494 -0.38994 -0.38862 -0.38701 -0.38545 -0.38424 -0.38143 -0.37846 -0.37015 -0.36123 -0.35623 -0.35004 -0.34860 -0.34504 -0.33987 -0.33675 -0.33163 -0.29698</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="514">-0.00915 0.01094 0.01869 0.02012 0.02403 0.03181 0.03506 0.03601 0.03788 0.04008 0.04455 0.05077 0.05396 0.05683 0.06145 0.06334 0.06639 0.07339 0.07623 0.08181 0.08681 0.08848 0.09325 0.09890 0.10005 0.10195 0.10702 0.10985 0.11546 0.11850 0.11969 0.12174 0.12973 0.13400 0.13554 0.13803 0.14181 0.14950 0.15086 0.15272 0.15665 0.15728 0.15895 0.16392 0.16814 0.16925 0.17066 0.17451 0.17717 0.18000 0.18107 0.18269 0.19022 0.19313 0.19380 0.19947 0.20078 0.20571 0.20916 0.21253 0.21545 0.21743 0.22240 0.22470 0.22917 0.22936 0.23313 0.23495 0.23844 0.24039 0.24196 0.24686 0.24780 0.24886 0.25292 0.25434 0.25634 0.25775 0.25979 0.26262 0.26674 0.27012 0.27183 0.27704 0.27988 0.28184 0.28497 0.28959 0.29235 0.29414 0.29518 0.29757 0.30025 0.30590 0.30782 0.30975 0.31100 0.31378 0.31642 0.31969 0.32146 0.32255 0.32640 0.32833 0.33148 0.33508 0.33554 0.33918 0.34166 0.34603 0.34850 0.34993 0.35343 0.35525 0.35824 0.36487 0.36642 0.36809 0.37214 0.37452 0.37893 0.38155 0.38172 0.39067 0.39226 0.39681 0.39954 0.40123 0.40578 0.40854 0.41468 0.41781 0.42254 0.42543 0.42771 0.43407 0.43509 0.44048 0.44099 0.45105 0.45276 0.46327 0.46852 0.47329 0.47680 0.47950 0.48541 0.48810 0.49912 0.50312 0.51360 0.51441 0.52088 0.52183 0.52819 0.53564 0.55611 0.56703 0.56862 0.59808 0.61860 0.61878 0.63806 0.64279 0.66878 0.67727 0.69274 0.69993 0.70428 0.70770 0.73010 0.73645 0.74201 0.75017 0.75517 0.76161 0.76285 0.76934 0.77257 0.78031 0.78417 0.79270 0.80009 0.80467 0.81346 0.82259 0.83518 0.84163 0.85118 0.85751 0.86371 0.86960 0.87899 0.88187 0.89663 0.90546 0.92508 0.94006 0.94756 0.95179 0.95954 0.96569 0.98564 0.98930 0.99486 0.99956 1.00689 1.01874 1.02592 1.02724 1.03067 1.03932 1.05053 1.05822 1.07027 1.08464 1.08714 1.09350 1.10131 1.11555 1.12325 1.14164 1.14826 1.15518 1.16443 1.16936 1.17192 1.17369 1.17620 1.18152 1.18418 1.19500 1.20394 1.21593 1.22040 1.23222 1.24345 1.25443 1.26358 1.27000 1.27835 1.28706 1.29127 1.29554 1.30435 1.30949 1.31636 1.31829 1.32951 1.33911 1.34487 1.35023 1.35925 1.36563 1.37031 1.37407 1.37950 1.38362 1.38753 1.39431 1.39578 1.40045 1.40406 1.41376 1.42006 1.42419 1.42538 1.43073 1.43454 1.43880 1.44267 1.44611 1.45091 1.45281 1.46582 1.47001 1.47096 1.47355 1.48391 1.49046 1.50586 1.51001 1.51357 1.52047 1.52740 1.53007 1.54592 1.55908 1.56279 1.57692 1.58097 1.59442 1.61003 1.62173 1.62866 1.63670 1.64840 1.65082 1.66469 1.67161 1.67714 1.67931 1.70627 1.71816 1.72737 1.73316 1.75245 1.75777 1.76760 1.76957 1.77600 1.78273 1.79189 1.79297 1.80743 1.81812 1.82991 1.83519 1.83973 1.84774 1.85716 1.85920 1.86185 1.86584 1.87909 1.88273 1.89453 1.90451 1.90816 1.91453 1.91549 1.92555 1.94015 1.95128 1.95418 1.96166 1.96964 1.98335 1.98442 1.99520 1.99760 2.00001 2.00859 2.01100 2.01189 2.01734 2.02501 2.02832 2.03207 2.04393 2.04912 2.05700 2.06568 2.06948 2.07925 2.08635 2.08825 2.09011 2.09296 2.09489 2.09668 2.10442 2.11448 2.13508 2.14068 2.14427 2.14858 2.15128 2.16451 2.17125 2.17894 2.18378 2.18679 2.20142 2.20622 2.21505 2.22303 2.24037 2.24518 2.25900 2.26834 2.28170 2.28916 2.29797 2.31226 2.31822 2.33046 2.33263 2.33765 2.35209 2.37409 2.37973 2.38173 2.39748 2.40622 2.43101 2.43826 2.44869 2.46438 2.47188 2.49137 2.49884 2.50965 2.54253 2.54488 2.54773 2.55112 2.57339 2.57957 2.58558 2.59312 2.61672 2.62029 2.62467 2.62925 2.64030 2.64706 2.65252 2.65894 2.67316 2.68011 2.68697 2.69109 2.69355 2.71084 2.71737 2.72581 2.74527 2.75355 2.77777 2.78281 2.79692 2.81671 2.82794 2.83550 2.85088 2.85829 2.86902 2.87989 2.88950 2.89379 2.89684 2.89960 2.90596 2.91228 2.91499 2.93692 2.94931 2.96024 2.97343 2.97988 2.98648 3.00023 3.00628 3.02095 3.02615 3.05537 3.09857 3.10391 3.12441 3.14356 3.16820 3.20307 3.22254 3.22956 3.25091 3.25293 3.25453 3.28458 3.32906 3.36104 3.38527 3.40735 3.42283 3.43158 3.43426 3.43745 3.44686 3.44821 3.45182 3.49367 3.50473 3.51071 3.54959 3.63818 3.64925 3.65515 3.77554 4.21078 4.25772 4.26897 4.28573 4.30255 4.32918 4.33612 4.39199 4.42772 4.43886 4.48715 4.49997 4.52525 4.59596 4.60213 4.61385 4.62011 4.65245 4.70412 4.72195 4.77573 4.86505 4.89159 4.92918 4.96470 5.05493</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="46">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="46">C C C C H H O C H H O P O O O C H H H H H O H O P O O O C H H H C C H H C N O O C N C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="46">0.249809 -0.184169 -0.671337 -0.722645 0.209148 0.205906 -0.334807 0.012262 0.200608 0.195544 -0.719351 2.116291 -0.971353 -0.983492 -0.747794 -0.303438 0.186206 0.184572 0.180903 0.223700 0.213147 -0.614489 0.456907 -0.815858 2.265458 -1.010281 -0.930708 -0.739021 -0.285901 0.184851 0.190314 0.187703 0.112831 -0.181157 0.251632 0.421187 0.771124 -0.324829 -0.628502 -0.647024 0.886115 -0.425394 -0.294684 0.210175 0.210682 0.209159</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="28">1 2 3 4 7 8 11 12 13 14 15 16 22 24 25 26 27 28 29 33 34 37 38 39 40 41 42 43</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="28">C C C C O C O P O O O C O O P O O O C C C C N O O C N C</array>
<array dataType="xsd:double" dictRef="x:charge" size="28">0.473509 0.028978 -0.462190 -0.516739 -0.334807 0.408415 -0.719351 2.116291 -0.971353 -0.983492 -0.747794 0.248242 -0.157582 -0.815858 2.265458 -1.010281 -0.930708 -0.739021 0.276967 0.112831 0.070475 0.771124 -0.324829 -0.628502 -0.647024 0.886115 -0.004208 0.335332</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">334.346 -10.181 304.242 5.625 -35.088 327.880</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">266.848 -6.236 249.336 3.274 -28.835 276.106</array>
</module>
</property>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
<array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-3.6829 0.0007 0.0015 0.0019 3.0161 7.4127 12.5807 21.9054 25.7633</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
<array dataType="xsd:integer" dictRef="x:serial" size="132">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132</array>
<array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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