<?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-6-24</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">NSOISAENG</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">cycloadditions opt</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">9-Feb-2026</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 16</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">3-Jul-2019</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:nactiveatoms">
<scalar dataType="xsd:integer">75</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">75</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">148</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">148</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">773</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(6D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31G(d,p)</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">219</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NNaO6Si)]</scalar>
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;11;14;15;16;20;24;30;32;35;40;41;45;49;53;54;55;56;58;60;64;65;66;67;69;71;28;75;8;9;10;29;33;34;39;6;7;12;13;17;18;19;21;22;23;25;26;27;31;36;37;38;42;43;44;46;47;48;50;51;52;57;59;61;62;63;68;70;72;73;74/rA:75nC0C0C0C0C0H0H0O0O0O0C0H0H0C0C0C0H0H0H0C0H0H0H0C0H0H0H0N0O0C0H0C0O0O0C0H0H0H0Si0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0Na0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5356,-.0684,.0751;.2844,.3273,.4865;-.145,1.5398,1.0969;.7389,2.7736,1.0742;.0074,3.8362,.306;1.7051,2.575,.6171;-1.0184,4.0195,.6693;.4603,4.4316,-.6348;-1.3197,1.6407,1.4741;-.7382,-.514,.1496;1.6552,-1.1506,-.9622;1.328,-2.1143,-.5576;1.02,-.9217,-1.8211;3.7573,-.3158,-.5367;3.6429,-2.0532,-2.3212;4.3526,-1.1915,-3.3706;3.6437,-.5141,-3.8406;5.137,-.605,-2.9011;4.7938,-1.8248,-4.1344;2.5542,-2.8815,-3.0049;2.0305,-3.5123,-2.2931;1.8335,-2.2476,-3.5131;3.021,-3.5238,-3.7466;4.6384,-2.9961,-1.6365;5.4183,-2.4192,-1.1467;4.1298,-3.6025,-.8907;5.0944,-3.6524,-2.3717;3.0563,-1.1672,-1.3076;4.9938,-.1486,-.6032;2.8535,.3415,.3881;.862,3.1266,2.0993;3.3622,.9596,1.5518;4.5544,1.2795,1.7159;2.4789,1.1295,2.5534;2.9984,1.6704,3.764;3.746,.9994,4.1906;3.4586,2.6429,3.5797;2.146,1.7646,4.4311;-2.355,-.3646,.4718;-2.893,-.8056,2.2852;-3.454,.3778,3.0774;-3.6939,.0666,4.0947;-2.7338,1.1876,3.1229;-4.3599,.7592,2.6149;-3.9706,-1.8938,2.251;-4.2785,-2.1504,3.2644;-4.846,-1.5539,1.7029;-3.6035,-2.7938,1.7648;-1.6755,-1.3569,3.0341;-1.9475,-1.6401,4.051;-1.2787,-2.2347,2.5287;-.8882,-.6077,3.0846;-3.2132,1.0878,-.396;-4.5622,1.3748,-.2175;-2.4981,1.8879,-1.2809;-5.1714,2.424,-.8835;-5.1478,.7639,.4538;-3.0947,2.94,-1.9518;-1.4465,1.6868,-1.4403;-4.4376,3.2134,-1.7527;-6.2212,2.6273,-.7244;-2.5096,3.5497,-2.6262;-4.9079,4.036,-2.2718;-2.8451,-1.8842,-.5862;-2.0615,-3.0347,-.6141;-4.0313,-1.9046,-1.3116;-2.4401,-4.1557,-1.3311;-1.1355,-3.0439,-.0582;-4.4218,-3.0188,-2.0342;-4.6587,-1.0253,-1.3138;-3.6267,-4.152,-2.0449;-1.8137,-5.0371,-1.3311;-5.3493,-3.0036,-2.5896;-3.9288,-5.0252,-2.6053;6.0537,.971,.5534;</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=2.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=32GB</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=gdiis freq=noraman m062x/6-31g(d,p) scrf=(smd,solvent=thf) em=g</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=11,26=3,38=1,112=195150/1,3</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=101,11=2,25=1,30=1,70=32201,71=1,72=20,74=-55,124=31/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,53=20,85=128/2,8</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=11,26=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=101,11=2,25=1,30=1,70=32205,71=1,72=20,74=-55,124=31/1,2,3</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=2,8=3,13=1,38=5,53=20,85=128/2,8</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=11,26=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">cycloadditions opt</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
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<array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="75">12 12 12 12 12 1 1 16 16 16 12 1 1 12 12 12 1 1 1 12 1 1 1 12 1 1 1 14 16 12 1 12 16 16 12 1 1 1 28 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 23</array>
<array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="75">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 27.9769284 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 22.9897697</array>
<array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="75">0 0 0 0 0 1 1 0 0 0 0 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 2 0 0 1 0 0 0 0 1 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="75">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">(Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe)</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="78">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="78">1 1 1 2 2 3 3 4 4 4 5 5 10 11 11 11 14 14 14 15 15 15 15 16 16 16 20 20 20 24 24 24 29 30 32 32 33 34 35 35 35 39 39 39 40 40 40 41 41 41 45 45 45 49 49 49 53 53 54 54 55 55 56 56 58 58 60 64 64 65 65 66 66 67 67 69 69 71</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="78">2 11 30 3 10 4 9 5 6 31 7 8 39 12 13 28 28 29 30 16 20 24 28 17 18 19 21 22 23 25 26 27 75 32 33 34 75 35 36 37 38 40 53 64 41 45 49 42 43 44 46 47 48 50 51 52 54 55 56 57 58 59 60 61 60 62 63 65 66 67 68 69 70 71 72 71 73 74</array>
<array dataType="xsd:double" dictRef="cc:distance" size="78">1.3752 1.5039 1.4152 1.4238 1.3664 1.5179 1.2379 1.5015 1.0871 1.0912 1.1036 1.2019 1.6554 1.0951 1.0926 1.4431 1.3456 1.2495 1.4506 1.5322 1.5293 1.5326 1.4686 1.0873 1.0861 1.0859 1.0858 1.086 1.0866 1.0868 1.0875 1.0859 1.9274 1.4125 1.2452 1.3462 1.9221 1.4241 1.0914 1.0915 1.0865 1.9422 1.8971 1.9154 1.5306 1.5319 1.5321 1.0905 1.0847 1.0863 1.0898 1.0873 1.0868 1.0901 1.0878 1.088 1.3907 1.3908 1.384 1.0801 1.3831 1.0825 1.3846 1.0811 1.3848 1.0811 1.0805 1.3923 1.3906 1.3835 1.0801 1.3842 1.0801 1.3848 1.0813 1.3844 1.0812 1.0807</array>
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</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="137">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="137">2 2 11 1 1 3 2 2 4 3 3 3 5 5 6 4 4 7 2 1 1 1 12 12 13 28 28 29 16 16 16 20 20 24 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 11 11 14 14 1 1 14 30 30 33 32 32 34 34 34 36 36 37 10 10 10 40 40 53 39 39 39 41 41 45 40 40 40 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51 39 39 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 39 39 65 64 64 67 64 64 69 65 65 71 66 66 71 67 67 69 29</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 10 11 11 11 11 11 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 29 30 30 30 32 32 32 33 34 35 35 35 35 35 35 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 64 64 64 65 65 65 66 66 66 67 67 67 69 69 69 71 71 71 75</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="137">11 30 30 3 10 10 4 9 9 5 6 31 6 31 31 7 8 8 39 12 13 28 13 28 28 29 30 30 20 24 28 24 28 28 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 14 15 15 75 14 32 32 33 34 34 75 35 36 37 38 37 38 38 40 53 64 53 64 64 41 45 49 45 49 49 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 65 66 66 67 68 68 69 70 70 71 72 72 71 73 73 69 74 74 33</array>
<array dataType="xsd:double" dictRef="cc:angle" size="137">119.0632 134.2491 106.6695 130.3668 115.4692 113.8461 120.6747 119.0963 119.3997 107.4074 112.0442 108.3411 110.3094 107.8605 110.7233 113.7004 124.5781 121.709 128.863 110.7686 110.1944 104.5117 107.524 111.6174 112.2571 124.7325 109.1051 126.1498 109.1585 110.5556 108.5687 109.2056 110.5459 108.8013 110.1453 110.0075 109.9956 108.745 108.9176 108.998 111.4076 111.4432 108.6341 109.0133 108.1321 108.0974 109.9334 110.221 110.009 108.8184 108.9392 108.8876 111.1904 124.0508 124.6848 126.1571 107.9417 130.115 119.942 124.4554 115.5869 119.8543 128.7512 116.1686 110.4045 110.4062 105.5826 108.9647 110.5317 110.9272 115.5798 114.9529 94.0607 118.401 105.3481 103.8267 114.1564 109.5929 108.5406 107.6348 108.4526 108.3163 110.0473 110.827 110.9022 108.6611 108.2951 108.0272 110.1984 110.8219 111.1391 108.3568 108.4525 107.7752 110.5562 110.6785 110.4864 108.3516 108.4279 108.2602 122.5505 119.9252 117.4959 121.4424 119.2702 119.2873 121.6319 119.0962 119.2693 120.0646 119.9513 119.9842 119.9103 119.8754 120.2135 119.4515 120.3281 120.2204 121.5119 121.198 117.2291 121.7319 118.633 119.6351 121.648 118.9876 119.3636 119.9642 120.1277 119.9073 120.0635 119.9263 120.0102 119.363 120.3137 120.3233 91.5575</array>
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</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="193">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="193">11 11 30 30 2 2 2 30 30 30 2 2 11 11 1 1 10 10 1 3 2 2 2 9 9 9 3 3 6 6 31 31 2 2 2 1 1 12 12 13 13 29 29 30 30 28 30 28 28 29 29 20 20 20 24 24 24 28 28 28 16 16 16 24 24 24 28 28 28 16 16 16 20 20 20 28 28 28 16 16 20 20 24 24 14 1 1 14 14 30 34 30 33 32 32 32 32 10 10 10 53 53 53 64 64 64 10 10 40 40 64 64 10 10 40 40 53 53 39 39 39 45 45 45 49 49 49 39 39 39 41 41 41 49 49 49 39 39 39 41 41 41 45 45 45 39 39 55 55 39 39 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 39 39 66 66 39 39 65 65 64 64 68 68 64 64 70 70 65 65 72 72 66 66 73 73</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="193">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 29 30 30 30 30 32 32 32 32 33 34 34 34 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 64 64 64 64 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="193">2 2 2 2 11 11 11 11 11 11 30 30 30 30 3 3 3 3 10 10 4 4 4 4 4 4 5 5 5 5 5 5 39 39 39 28 28 28 28 28 28 28 28 28 28 29 29 30 30 30 30 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 75 32 32 32 32 33 33 34 34 75 35 35 35 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 64 64 64 64 64 64 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 71 71 71 71 71 71 71 71</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="193">3 10 3 10 12 13 28 12 13 28 14 32 14 32 4 9 4 9 39 39 5 6 31 5 6 31 7 8 7 8 7 8 40 53 64 14 15 14 15 14 15 11 15 11 15 75 75 1 32 1 32 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 11 14 11 14 11 14 33 33 34 33 34 75 75 35 35 29 36 37 38 41 45 49 41 45 49 41 45 49 54 55 54 55 54 55 65 66 65 66 65 66 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 67 68 67 68 69 70 69 70 71 72 71 72 71 73 71 73 69 74 69 74 67 74 67 74</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="193">-158.1032 14.9373 20.1117 -166.8477 -68.3576 50.4986 171.3008 112.977 -128.1668 -7.3646 -170.9569 25.5418 7.4144 -156.0869 15.7104 -174.7785 -157.4205 12.0906 -179.9922 -5.7853 117.399 -3.8924 -126.3336 -52.0806 -173.372 64.1867 52.5328 -126.1961 174.9068 -3.8221 -64.0506 117.2205 -77.335 66.2128 173.5075 4.6794 -178.3262 -115.0934 61.901 124.1001 -58.9055 178.5592 1.5876 -0.214 -177.1856 -175.7527 2.8117 -4.7067 160.7782 176.5419 -17.9732 60.771 -179.3706 -59.2935 -179.0827 -59.2244 60.8527 -59.8029 60.0555 -179.8675 179.6488 -58.35 60.6388 58.6758 -179.323 -60.3342 -60.9956 61.0055 179.9943 59.856 179.8061 -60.11 179.974 -60.0759 60.008 -59.2831 60.667 -179.2491 123.0963 -60.3121 3.385 179.9766 -116.5296 60.062 8.2978 -179.9172 3.7997 18.2504 -158.0327 -3.717 172.4175 175.9995 -0.4669 -8.0967 -62.3767 58.177 178.1366 115.3073 -123.8908 -5.7776 -26.9295 93.8724 -148.0144 -142.4063 -21.6044 96.5088 -178.7603 3.2304 -36.2953 145.6955 79.9976 -98.0116 38.5369 -144.3827 -79.3902 97.6902 155.475 -27.4445 -177.5918 -57.3779 62.6027 60.5233 -179.2627 -59.2822 -56.4582 63.7557 -176.2637 179.8859 -60.1849 59.6316 -55.4371 64.4921 -175.6914 61.6332 -178.4376 -58.6211 -178.5324 -58.4694 61.4339 56.9308 176.9939 -63.1028 -59.6122 60.4508 -179.6459 -178.6592 1.1895 -0.6042 179.2445 178.7669 -1.8242 0.6586 -179.9325 0.1609 -179.8206 -179.6877 0.3308 -0.2679 179.4128 -179.6758 0.0049 0.2506 -179.7526 -179.7678 0.2289 -0.1983 179.8049 -179.8779 0.1254 177.1895 -2.7856 -0.002 -179.9771 -177.2467 3.1008 -0.0458 -179.6983 -0.0511 -179.7217 179.9237 0.2532 0.147 -179.9164 179.7982 -0.2652 0.1502 -179.8732 179.8214 -0.2019 -0.1971 179.8263 179.8663 -0.1103</array>
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</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">773</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">773</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1392</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">773</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">5048.8164523496</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">75</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">T</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX=  0.540000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
</module>
<module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NBasis=   773 RedAO= T EigKep=  4.32D-04  NBF=   773</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   773 1.00D-06 EigRej= -1.00D+00 NBFU=   773</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.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 116 out of a maximum of 418</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="219">0.00129 0.00171 0.00216 0.00260 0.00284 0.00341 0.00374 0.00400 0.00429 0.00442 0.00482 0.00729 0.00924 0.01078 0.01142 0.01224 0.01311 0.01537 0.01628 0.01763 0.01895 0.01977 0.02066 0.02231 0.02249 0.02258 0.02262 0.02272 0.02288 0.02294 0.02295 0.02300 0.02307 0.02312 0.02322 0.02350 0.02371 0.02431 0.02440 0.02559 0.02650 0.03012 0.03313 0.03782 0.03994 0.04281 0.04857 0.05047 0.05216 0.05260 0.05332 0.05345 0.05397 0.05428 0.05517 0.05566 0.05588 0.05615 0.05629 0.05634 0.05662 0.05745 0.05763 0.05799 0.05871 0.06013 0.06608 0.06806 0.07242 0.07477 0.08897 0.09301 0.09444 0.09639 0.10145 0.10623 0.11489 0.12014 0.12106 0.12769 0.13426 0.14368 0.15507 0.15594 0.15725 0.15757 0.15881 0.15919 0.15962 0.15971 0.15979 0.15986 0.15993 0.15997 0.15999 0.16002 0.16003 0.16004 0.16007 0.16011 0.16016 0.16030 0.16033 0.16041 0.16055 0.16061 0.16077 0.16124 0.16169 0.16231 0.16242 0.16293 0.16306 0.16502 0.16590 0.16896 0.17676 0.18691 0.18782 0.19822 0.20038 0.21411 0.21751 0.21990 0.22011 0.22045 0.22086 0.22502 0.23143 0.23734 0.24046 0.24181 0.24368 0.24803 0.25162 0.25322 0.26228 0.26388 0.26946 0.28300 0.29044 0.29250 0.29448 0.29551 0.30120 0.30478 0.30614 0.30802 0.32076 0.32614 0.33249 0.33713 0.34141 0.34539 0.34595 0.34617 0.34707 0.34756 0.34783 0.34822 0.34883 0.35060 0.35095 0.35127 0.35169 0.35208 0.35218 0.35242 0.35255 0.35286 0.35297 0.35324 0.35402 0.35470 0.35542 0.35630 0.35740 0.35848 0.35857 0.35866 0.35899 0.35925 0.35964 0.35968 0.36044 0.36373 0.36591 0.36935 0.38076 0.38794 0.38928 0.41285 0.41946 0.42925 0.43240 0.43503 0.43814 0.44124 0.45110 0.45869 0.46960 0.47244 0.47929 0.48285 0.48373 0.48500 0.49593 0.49913 0.51360 0.53517 0.55716 0.57327 0.71559 0.79309 0.84288 0.88863 1.03951 1.12378 1.26095</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">0.00018794 0.00000001</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000003 0.00000003</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="408">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193</array>
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</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000014 0.000002 0.001037 0.000188</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">-3.206082e-09</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="78">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="78">1 1 1 2 2 3 3 4 4 4 5 5 10 11 11 11 14 14 14 15 15 15 15 16 16 16 20 20 20 24 24 24 29 30 32 32 33 34 35 35 35 39 39 39 40 40 40 41 41 41 45 45 45 49 49 49 53 53 54 54 55 55 56 56 58 58 60 64 64 65 65 66 66 67 67 69 69 71</array>
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<list cmlx:templateRef="angle">
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<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="192">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192</array>
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</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.dispersion">
<scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
<scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0083565171</scalar>
</module>
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">TetraHydroFuran</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">7.425700</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.974025</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
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</module>
<module cmlx:templateRef="l202.orient">
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<bondArray/>
<formula concise="C30H36NO6SiNa"/>
<property dictRef="cml:molmass">
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1202916 0.0672759 0.0560928</array>
</module>
</module>
<module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<list cmlx:templateRef="multipole" dictRef="cc:multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">13.0344 -0.0707 -2.1021</array>
<scalar dataType="xsd:double" dictRef="x:dipole">13.2030</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-166.7662 -222.9346 -240.8785</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.5398 -9.3147 12.2926</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">43.4269 -12.7415 -30.6854 -10.5398 -9.3147 12.2926</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">606.2841 0.7794 -25.2243 108.2053 -130.7839 21.6160 53.8954 -10.3405 -45.3295 33.5951</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11216.6724 -7320.4983 -3929.3712 -792.9123 -268.5012 -237.4053 222.0650 -181.2000 124.9194 -3555.3902 -3156.5371 -2016.1280 23.5115 -117.4570 38.3130</array>
</list>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C30H36NNaO6Si</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="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="1.579589" y3="-0.051017" z3="-0.11177">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="0.358737" y3="-0.66264" z3="-0.269119">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="0.016862" y3="-2.053688" z3="-0.200082">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</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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</atom>
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</property>
</atom>
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</atom>
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</property>
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</atom>
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</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</property>
</atom>
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</atom>
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</property>
</atom>
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</atom>
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</property>
</atom>
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<property dictRef="g:atomicType">
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</atomArray>
<bondArray/>
<formula concise="C30H36NO6SiNa"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">521.3993699999997</scalar>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;11;14;15;16;20;24;30;32;35;40;41;45;49;53;54;55;56;58;60;64;65;66;67;69;71;28;75;8;9;10;29;33;34;39;6;7;12;13;17;18;19;21;22;23;25;26;27;31;36;37;38;42;43;44;46;47;48;50;51;52;57;59;61;62;63;68;70;72;73;74/rA:75nC0C0C0C0C0H0H0O0O0O0C0H0H0C0C0C0H0H0H0C0H0H0H0C0H0H0H0N0O0C0H0C0O0O0C0H0H0H0Si0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0Na0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5796,-.051,-.1118;.3587,-.6626,-.2691;.0169,-2.0537,-.2001;.9291,-3.0817,.4441;.1815,-3.6706,1.6184;1.8714,-2.6553,.7812;-.8271,-4.0559,1.3744;.6211,-3.716,2.7417;-1.1356,-2.3948,-.5046;-.7054,.2097,-.3916;1.6063,1.4169,.2387;1.2381,2.0248,-.5983;.9563,1.6147,1.0971;3.778,.607,.2858;3.5054,3.0176,.9537;4.2289,2.8717,2.2994;3.5435,2.4751,3.0532;5.076,2.1924,2.2047;4.5929,3.846,2.634;2.3331,3.986,1.121;1.7905,4.1294,.1837;1.6326,3.6427,1.8854;2.7286,4.954,1.4346;4.4613,3.5645,-.1159;5.305,2.8871,-.2518;3.9381,3.6712,-1.0701;4.8406,4.5435,.1868;3.003,1.6935,.527;5.0241,.5833,.4219;2.9272,-.4893,-.1793;1.1094,-3.8863,-.2777;3.4833,-1.5973,-.8845;4.6873,-1.9143,-.8907;2.6046,-2.2853,-1.634;3.1383,-3.3612,-2.4052;3.8581,-2.9909,-3.1386;3.6316,-4.0926,-1.7611;2.2847,-3.8112,-2.9095;-2.3627,-.0311,-.5206;-2.9717,-.664,-2.2366;-3.5838,-2.073,-2.203;-3.8617,-2.3774,-3.2191;-2.8819,-2.8046,-1.8031;-4.4855,-2.104,-1.5846;-4.0389,.2906,-2.8018;-4.3792,-.0712,-3.779;-4.9114,.3542,-2.1429;-3.652,1.3042,-2.9303;-1.7633,-.6693,-3.1864;-2.0698,-1.0019,-4.1848;-1.3251,.3296,-3.2814;-.9813,-1.3457,-2.8257;-3.198,-.7198,1.0275;-4.5678,-1.0109,1.0819;-2.4414,-.9189,2.1908;-5.1584,-1.4937,2.2489;-5.1875,-.8569,.2015;-3.0224,-1.4017,3.3599;-1.374,-.7023,2.1803;-4.3857,-1.6928,3.3905;-6.221,-1.7151,2.2667;-2.411,-1.5558,4.2437;-4.8418,-2.0725,4.2988;-2.7889,1.8363,-.4717;-1.9711,2.7751,-1.12;-3.946,2.3205,.1566;-2.2902,4.1305,-1.144;-1.0653,2.4326,-1.614;-4.2746,3.6755,.1398;-4.6021,1.6277,.6761;-3.4472,4.5853,-.5135;-1.64,4.8332,-1.6564;-5.1761,4.0213,.6367;-3.7004,5.6404,-.5303;6.2196,-.9544,-.0371;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1176065 0.0671167 0.0557163</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C30H36NNaO6Si</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
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<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
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</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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<bondArray/>
<formula concise="C30H36NO6SiNa"/>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1175063 0.0689449 0.0541394</array>
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</module>
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<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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<bondArray/>
<formula concise="C30H36NO6SiNa"/>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1169417 0.0678214 0.0549836</array>
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</module>
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<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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<bondArray/>
<formula concise="C30H36NO6SiNa"/>
<property dictRef="cml:molmass">
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</property>
<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1166800 0.0663568 0.0577168</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C30H36NNaO6Si</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
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<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
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</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
<module cmlx:templateRef="l202.rotconst">
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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</module>
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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</module>
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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</module>
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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</module>
<module cmlx:templateRef="l202.rotconst">
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
<module cmlx:templateRef="l202.rotconst">
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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</module>
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</module>
<module cmlx:templateRef="l202.rotconst">
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
<module cmlx:templateRef="l202.rotconst">
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202.orient">
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202.orient">
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
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</module>
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202.orient">
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202.orient">
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
<module cmlx:templateRef="l202.rotconst">
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202.orient">
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</module>
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</module>
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</module>
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</module>
<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202.orient">
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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<module cmlx:templateRef="l202.orient">
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
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<module cmlx:templateRef="l202.orient">
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202.orient">
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202.orient">
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</module>
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</module>
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</module>
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
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</module>
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<module cmlx:templateRef="l202.orient">
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<bondArray/>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202.orient">
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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</module>
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</module>
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</module>
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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</module>
<module cmlx:templateRef="l202.rotconst">
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<module cmlx:templateRef="l202.orient">
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</module>
<module cmlx:templateRef="l202.rotconst">
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<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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<module cmlx:templateRef="l202.orient">
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
<module cmlx:templateRef="l202.rotconst">
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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</module>
<module cmlx:templateRef="l202.rotconst">
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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</module>
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</module>
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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</module>
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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</module>
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</property>
<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;11;14;15;16;20;24;30;32;35;40;41;45;49;53;54;55;56;58;60;64;65;66;67;69;71;28;75;8;9;10;29;33;34;39;6;7;12;13;17;18;19;21;22;23;25;26;27;31;36;37;38;42;43;44;46;47;48;50;51;52;57;59;61;62;63;68;70;72;73;74/rA:75nC0C0C0C0C0H0H0O0O0O0C0H0H0C0C0C0H0H0H0C0H0H0H0C0H0H0H0N0O0C0H0C0O0O0C0H0H0H0Si0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0Na0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.327,-.1,-.583;.1938,-.8013,-.8887;-.0648,-2.2284,-.739;.7855,-3.077,.1867;-.0832,-3.7266,1.2478;1.5984,-2.5394,.6787;-1.1708,-3.7432,1.0416;.3808,-4.2238,2.2473;-1.0879,-2.7348,-1.1967;-.8856,-.0574,-1.3378;1.2159,1.399,-.4197;1.0904,1.8898,-1.3971;.3504,1.6681,.1929;3.3689,.7485,.1642;2.8503,3.1958,.4166;3.5601,3.3546,1.7657;2.9167,2.9914,2.5734;4.4974,2.7994,1.7861;3.7688,4.4144,1.9428;1.5768,4.0463,.4424;1.0419,4.0115,-.5108;.8959,3.7222,1.2361;1.8526,5.087,.6339;3.753,3.6568,-.733;4.6706,3.0642,-.7562;3.2364,3.5436,-1.6922;4.0186,4.7115,-.61;2.4713,1.7802,.2122;4.5701,.8798,.4888;2.694,-.4427,-.3333;1.2237,-3.8972,-.3955;3.4271,-1.5625,-.829;4.6122,-1.8448,-.5879;2.7248,-2.339,-1.6795;3.3901,-3.503,-2.1625;4.2547,-3.2342,-2.7738;3.7209,-4.1366,-1.3356;2.6557,-4.0317,-2.7702;-2.3892,.0685,-.5945;-3.7347,-.2259,-1.8942;-3.724,-1.6593,-2.4406;-4.505,-1.763,-3.2067;-2.7583,-1.9053,-2.8881;-3.9138,-2.4057,-1.6638;-5.1128,.1013,-1.2987;-5.8861,-.0102,-2.0705;-5.3788,-.563,-.4694;-5.1611,1.1322,-.9303;-3.4673,.7363,-3.0646;-4.2161,.575,-3.8517;-3.5346,1.7851,-2.7563;-2.4784,.5706,-3.5057;-2.4638,-.9763,.9677;-3.4243,-1.9655,1.2193;-1.5002,-.7328,1.9626;-3.4296,-2.6802,2.4173;-4.1829,-2.1903,.4754;-1.4918,-1.4522,3.1557;-.747,.039,1.8095;-2.4612,-2.427,3.3857;-4.1879,-3.4379,2.5907;-.7312,-1.2523,3.9043;-2.459,-2.9883,4.315;-2.4942,1.8687,-.0275;-1.8975,2.8937,-.7805;-3.187,2.234,1.1363;-1.9892,4.2281,-.3896;-1.3435,2.6411,-1.6829;-3.2829,3.5671,1.5346;-3.6539,1.4651,1.7488;-2.6825,4.5662,.7721;-1.5185,5.0035,-.9873;-3.8218,3.8246,2.4416;-2.7531,5.6048,1.0814;6.0305,-.6837,.5475;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1130452 0.0800987 0.0607505</array>
</module>
</module>
<module cmlx:templateRef="l302">
<module cmlx:templateRef="l302.basis2">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   761   760   761   761   761 MxSgAt=    75 MxSgA2=    75.</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l302">
<module cmlx:templateRef="l302.basis">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NBasis=   773 RedAO= T EigKep=  4.60D-04  NBF=   773</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   773 1.00D-06 EigRej= -1.00D+00 NBFU=   773</scalar>
</list>
</module>
<module cmlx:templateRef="l302.basis2">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   759   759   759   759   759 MxSgAt=    75 MxSgA2=    75.</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l303.basis">
<list cmlx:templateRef="l303">
<scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
</list>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">5.12811742e+00 -2.77976472e-02 -8.27040382e-01</array>
</module>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="75">6 6 6 6 6 1 1 8 8 8 6 1 1 6 6 6 1 1 1 6 1 1 1 6 1 1 1 7 8 6 1 6 8 8 6 1 1 1 14 6 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 11</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000667370 0.004809918 0.003465077</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.007200923 -0.005259505 -0.001310367</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.013352188 0.007509831 0.004368142</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000263878 -0.006201022 0.000264454</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.009274944 -0.002624900 0.005248671</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000947833 0.002487492 -0.000445092</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002511659 0.002071386 -0.000227826</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005875119 0.005332390 -0.007916435</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002792287 0.000216866 0.003049165</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.009982227 -0.003810179 -0.004481365</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.008831080 -0.002838688 0.000374240</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001117948 -0.002089485 0.000431149</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001202019 -0.000236102 -0.001377563</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004641249 0.004893494 0.003380400</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006635633 -0.003037179 -0.003935324</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000704477 -0.001506192 0.004170326</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003251134 0.002616901 -0.002635223</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002789247 0.001830851 0.000332503</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001951424 -0.003115621 -0.004294531</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002664115 0.004455961 0.003615227</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003185060 -0.003539985 0.002977745</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003723779 0.002451189 -0.002643001</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002193972 -0.002394206 -0.002688800</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001645271 0.004233859 -0.001253081</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002828156 0.000809267 0.001430313</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002286584 -0.003187954 0.003023781</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002171245 -0.003926858 -0.003484138</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003381847 -0.002757687 -0.004566172</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.013630621 -0.023159683 -0.024784402</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.008594211 0.001026798 -0.004200701</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001859413 0.001398461 0.003437853</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006458368 0.004286310 0.011411223</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.032377649 0.007506568 0.026559007</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001373492 -0.002295821 -0.005123544</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002571749 0.000704163 -0.002240976</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000064504 -0.000234921 0.001355385</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000371742 0.001169973 0.001207004</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001050884 0.000620219 0.001622187</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.021889579 -0.005000528 0.002245946</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000708419 0.002729755 -0.000996183</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004407904 -0.000168657 -0.005783099</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001926062 -0.001934563 0.004281843</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001783894 0.004065036 0.001795896</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005730635 0.003219169 -0.000832141</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004519550 0.002218618 -0.003140053</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001724626 -0.000803055 0.004969544</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.006544093 0.000169552 -0.002393328</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000270429 -0.005135304 -0.001133284</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000954007 0.003719311 -0.008127878</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001576296 -0.001439470 0.004430261</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003726018 -0.005023540 -0.001013006</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005287337 0.002792743 0.001456986</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003435827 -0.010810527 0.006171271</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001479703 -0.004344249 0.004342831</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.007056382 -0.001789991 -0.000741899</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.006645895 0.003076464 -0.000615683</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004683546 -0.002749360 0.003575265</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003563449 0.003442561 -0.003984455</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005543578 0.000059238 -0.001453617</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002802171 0.003437918 -0.001751894</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003585205 0.000645336 0.000671416</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002042471 0.002129651 -0.002332380</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001804759 0.002866445 -0.001777120</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001690980 0.010955124 0.006437011</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005777726 0.000839807 0.003231861</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002496418 0.003619973 0.000038151</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003500481 -0.005650423 0.000141854</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005488030 -0.001234375 0.002259982</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005919247 -0.001506571 -0.004018071</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004312428 0.003486099 -0.001413731</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002160464 -0.003401554 -0.002885515</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002497098 -0.002944583 -0.000044576</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003239668 -0.000027507 -0.002118860</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001040507 -0.003052168 -0.002058489</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.052605967 0.015327713 -0.001550168</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.052605967</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006610068</scalar>
</list>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe)</scalar>
</list>
</module>
<module cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
<module cmlx:templateRef="l502.cycle">
<list cmlx:templateRef="cycle">
<list>
<scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
</list>
</list>
<module cmlx:templateRef="l502.e">
<list cmlx:templateRef="l502.e">
<scalar dataType="xsd:double" dictRef="g:l502.e">-2122.21981202159</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2122.21981272289</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000701306</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2122.21981276431</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041419</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2122.21981276562</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001305</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2122.21981276638</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000760</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-2122.21981276651</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
</list>
</list>
</module>
</module>
<module cmlx:templateRef="l502.footer">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2122.21981277</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">6</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">2.106284575631e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.521629400643e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">5.865621829874e+03</scalar>
</list>
</list>
</module>
</module>
<list cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">NGot=  4294967296 LenX=  4293749977 LenY=  4293151675</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe)</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT483599.200S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Mon Feb  9 20:07:22 2026</scalar>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="75">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="75">C C C C C H H O O O C H H C C C H H H C H H H C H H H N O C H C O O C H H H Si C C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H Na</array>
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</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</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">
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<array dataType="xsd:string" dictRef="cc:elementType" size="75">C C C C C H H O O O C H H C C C H H H C H H H C H H H N O C H C O O C H H H Si C C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H Na</array>
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</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">4.30741430e+00 1.38491821e+00 6.21208230e-01</array>
</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">10.9484 3.5201 1.5790</array>
<scalar dataType="xsd:double" dictRef="x:dipole">11.6082</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-158.8875 -232.6407 -236.9313</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.3843 -0.2748 6.0376</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">50.5990 -23.1542 -27.4448 -10.3843 -0.2748 6.0376</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">678.2175 73.7977 8.1091 60.3553 -122.6585 80.8510 52.0522 0.6508 -42.8492 15.9528</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8503.0525 -8522.1052 -3487.7043 -480.0670 426.7628 -155.4860 322.1780 -54.1267 34.3994 -3374.8135 -2535.4868 -2099.0854 -35.3797 -221.2374 -64.1106</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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<scalar dataType="xsd:integer">0</scalar>
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<atom elementType="Na" id="a75" x3="6.03052" y3="-0.68366" z3="0.547483">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
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<bondArray/>
<formula concise="C30H36NO6SiNa"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">521.3993699999997</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/30C.N.Na.6O.Si.36H">
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<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">cycloadditions opt</scalar>
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<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>
<module cmlx:templateRef="l101.isotope2">
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<scalar dataType="xsd:string" dictRef="x:l101">(Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe)</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "/scratch/nsoisaeng/job_46307062/Gau-4163735.chk"</scalar>
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</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="78">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="78">1 1 1 2 2 3 3 4 4 4 5 5 10 11 11 11 14 14 14 15 15 15 15 16 16 16 20 20 20 24 24 24 29 30 32 32 33 34 35 35 35 39 39 39 40 40 40 41 41 41 45 45 45 49 49 49 53 53 54 54 55 55 56 56 58 58 60 64 64 65 65 66 66 67 67 69 69 71</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="78">2 11 30 3 10 4 9 5 6 31 7 8 39 12 13 28 28 29 30 16 20 24 28 17 18 19 21 22 23 25 26 27 75 32 33 34 75 35 36 37 38 40 53 64 41 45 49 42 43 44 46 47 48 50 51 52 54 55 56 57 58 59 60 61 60 62 63 65 66 67 68 69 70 71 72 71 73 74</array>
<array dataType="xsd:double" dictRef="cc:distance" size="78">1.3672 1.512 1.4313 1.4581 1.3856 1.5166 1.2299 1.5175 1.0916 1.0972 1.1071 1.2089 1.6821 1.1009 1.0939 1.4562 1.3683 1.2512 1.4567 1.5326 1.5317 1.5327 1.4796 1.0946 1.0896 1.0945 1.0936 1.0948 1.0935 1.0926 1.0953 1.0946 2.1402 1.4272 1.2419 1.3489 2.1562 1.4251 1.0925 1.093 1.0901 1.8937 1.8808 1.8903 1.534 1.5365 1.5386 1.0989 1.0924 1.0939 1.0982 1.0953 1.0959 1.0983 1.0953 1.0954 1.4016 1.4062 1.395 1.086 1.3932 1.0893 1.3927 1.0859 1.3939 1.0858 1.0857 1.4049 1.4027 1.3935 1.0886 1.3946 1.0883 1.3945 1.0863 1.3929 1.086 1.0859</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="137">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="137">2 2 11 1 1 3 2 2 4 3 3 3 5 5 6 4 4 7 2 1 1 1 12 12 13 28 28 29 16 16 16 20 20 24 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 11 11 14 14 1 1 14 30 30 33 32 32 34 34 34 36 36 37 10 10 10 40 40 53 39 39 39 41 41 45 40 40 40 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51 39 39 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 39 39 65 64 64 67 64 64 69 65 65 71 66 66 71 67 67 69 29</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="137">1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 10 11 11 11 11 11 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 29 30 30 30 32 32 32 33 34 35 35 35 35 35 35 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 64 64 64 65 65 65 66 66 66 67 67 67 69 69 69 71 71 71 75</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="137">11 30 30 3 10 10 4 9 9 5 6 31 6 31 31 7 8 8 39 12 13 28 13 28 28 29 30 30 20 24 28 24 28 28 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 14 15 15 75 14 32 32 33 34 34 75 35 36 37 38 37 38 38 40 53 64 53 64 64 41 45 49 45 49 49 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 65 66 66 67 68 68 69 70 70 71 72 72 71 73 73 69 74 74 33</array>
<array dataType="xsd:double" dictRef="cc:angle" size="137">118.1494 135.0553 106.7822 128.7589 116.2797 114.8695 120.7231 120.819 117.5903 110.2058 114.6489 108.5606 108.779 106.2369 108.0562 116.0149 122.3097 121.6571 126.3947 110.7596 111.2526 104.0672 107.2974 111.517 112.0071 122.7942 108.9453 128.25 108.2208 110.875 109.8419 109.5887 108.6997 109.5733 110.0524 111.2296 109.3358 108.8242 108.2967 109.0447 111.9813 111.4012 108.7681 108.5547 107.8358 108.1666 110.3248 110.3657 110.3937 108.7551 108.7336 108.2107 110.6668 122.0898 123.9251 125.8473 107.8311 128.1577 121.4864 126.9462 113.7804 119.2335 127.4092 116.155 110.9905 110.9975 105.698 109.0546 109.9153 110.1498 108.6729 111.1529 104.6843 117.0997 108.33 106.1227 112.6326 109.7622 107.5436 110.0753 108.191 108.5107 109.3623 111.2548 112.5479 108.7537 107.8967 106.8914 109.7316 112.466 111.7236 107.4277 107.5019 107.7728 109.5609 111.967 111.6237 107.4897 107.745 108.2793 124.6309 117.6636 117.6974 121.22 120.1219 118.658 121.3703 119.804 118.823 120.0908 119.8238 120.0847 119.8834 119.9722 120.1444 119.7333 120.1726 120.0939 120.6943 121.6209 117.6729 121.3541 119.4156 119.2275 121.3253 119.6575 119.0153 119.9082 120.042 120.0495 119.9763 119.9581 120.065 119.763 120.0991 120.1379 85.9912</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="137">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="193">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="193">11 11 30 30 2 2 2 30 30 30 2 2 11 11 1 1 10 10 1 3 2 2 2 9 9 9 3 3 6 6 31 31 2 2 2 1 1 12 12 13 13 29 29 30 30 28 30 28 28 29 29 20 20 20 24 24 24 28 28 28 16 16 16 24 24 24 28 28 28 16 16 16 20 20 20 28 28 28 16 16 20 20 24 24 14 1 1 14 14 30 34 30 33 32 32 32 32 10 10 10 53 53 53 64 64 64 10 10 40 40 64 64 10 10 40 40 53 53 39 39 39 45 45 45 49 49 49 39 39 39 41 41 41 49 49 49 39 39 39 41 41 41 45 45 45 39 39 55 55 39 39 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 39 39 66 66 39 39 65 65 64 64 68 68 64 64 70 70 65 65 72 72 66 66 73 73</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="193">1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 29 30 30 30 30 32 32 32 32 33 34 34 34 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 64 64 64 64 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="193">2 2 2 2 11 11 11 11 11 11 30 30 30 30 3 3 3 3 10 10 4 4 4 4 4 4 5 5 5 5 5 5 39 39 39 28 28 28 28 28 28 28 28 28 28 29 29 30 30 30 30 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 75 32 32 32 32 33 33 34 34 75 35 35 35 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 64 64 64 64 64 64 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 71 71 71 71 71 71 71 71</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="193">3 10 3 10 12 13 28 12 13 28 14 32 14 32 4 9 4 9 39 39 5 6 31 5 6 31 7 8 7 8 7 8 40 53 64 14 15 14 15 14 15 11 15 11 15 75 75 1 32 1 32 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 11 14 11 14 11 14 33 33 34 33 34 75 75 35 35 29 36 37 38 41 45 49 41 45 49 41 45 49 54 55 54 55 54 55 65 66 65 66 65 66 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 67 68 67 68 69 70 69 70 71 72 71 72 71 73 71 73 69 74 69 74 67 74 67 74</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="193">-161.2128 15.0918 17.2725 -166.4229 -73.6899 45.5592 166.353 107.4277 -133.3232 -12.5294 -170.3775 27.7269 8.2275 -153.6681 18.9431 -171.9766 -157.4049 11.6754 -118.1913 58.6331 121.0308 -2.083 -123.001 -48.3922 -171.506 67.576 16.7534 -164.7834 143.233 -38.3038 -100.6631 77.8 -131.2125 -0.9451 113.2099 12.733 172.884 -106.7107 53.4402 133.0198 -66.8293 170.8455 11.1301 -8.065 -167.7804 176.661 -4.6512 -0.4133 162.936 -179.2471 -15.8977 61.6252 -177.6917 -57.2075 -178.1562 -57.4732 63.011 -56.905 63.7781 -175.7377 177.5614 -60.6514 58.4826 56.5418 178.329 -62.537 -63.1848 58.6025 177.7365 60.0154 -179.7706 -60.19 179.4162 -60.3698 59.2109 -61.394 58.82 178.4007 142.0016 -60.5099 23.7673 -178.7442 -95.9688 61.5196 14.269 -179.3227 3.0102 20.9751 -156.692 -4.6633 172.8902 -177.4886 4.6479 -10.0983 -64.6523 56.801 176.2167 65.9184 -171.0596 -53.1948 -61.0103 62.0117 179.8765 179.1122 -57.8658 59.999 -124.442 56.6196 1.2643 -177.6741 122.3057 -56.6327 33.7902 -147.4949 -82.0258 96.689 151.4399 -29.8453 -178.504 -58.3491 61.5893 58.6492 178.8041 -61.2575 -59.7684 60.3865 -179.6751 176.5451 -63.9409 57.4128 -58.9375 60.5765 -178.0698 59.2833 178.7973 -59.849 178.5563 -62.2852 59.2956 56.638 175.7965 -62.6228 -62.7713 56.3872 177.9679 -178.6299 1.4566 0.3082 -179.6054 179.354 -0.0469 0.3405 -179.0604 -0.6514 179.6505 179.2634 -0.4347 -0.6458 179.3867 178.7608 -1.2067 0.341 -179.4754 -179.9617 0.2219 0.2972 -179.8863 -179.7354 0.0812 178.6999 -1.9077 -0.0644 179.3279 -178.7153 1.7967 0.0369 -179.4511 0.1181 179.9216 -179.2754 0.5282 -0.0633 -179.7892 179.428 -0.2979 -0.1419 179.7957 -179.9455 -0.0079 0.115 -179.8226 179.8406 -0.097</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="193">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
</list>
</module>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="219">0.00110 0.00154 0.00183 0.00190 0.00206 0.00255 0.00344 0.00355 0.00375 0.00402 0.00442 0.00491 0.00537 0.00616 0.00680 0.00808 0.00921 0.00992 0.01190 0.01317 0.01447 0.01616 0.01627 0.01692 0.01745 0.01796 0.01808 0.01822 0.01891 0.02195 0.02255 0.02471 0.02559 0.02590 0.02617 0.02755 0.02764 0.02814 0.02834 0.02858 0.02874 0.02999 0.03150 0.03660 0.03700 0.03771 0.03977 0.04130 0.04250 0.04381 0.04432 0.04493 0.04505 0.04541 0.04569 0.04580 0.04595 0.04638 0.04642 0.04675 0.04717 0.04724 0.04743 0.04783 0.04861 0.04988 0.05021 0.05334 0.05351 0.05719 0.05966 0.06378 0.07135 0.07366 0.07594 0.07885 0.08414 0.08545 0.08742 0.09012 0.10057 0.10534 0.10671 0.10674 0.11043 0.11296 0.11311 0.11586 0.11718 0.11942 0.11993 0.12121 0.12162 0.12182 0.12199 0.12257 0.12297 0.12431 0.12585 0.12702 0.12837 0.12857 0.13167 0.13324 0.13653 0.13930 0.14019 0.14161 0.14263 0.14501 0.14666 0.14835 0.15138 0.15210 0.15490 0.16361 0.16472 0.16804 0.17043 0.17249 0.17701 0.17830 0.18025 0.18648 0.18713 0.18922 0.18974 0.19003 0.19049 0.19076 0.19299 0.19620 0.20752 0.21230 0.21634 0.21899 0.22224 0.22995 0.23312 0.23510 0.26178 0.26343 0.26900 0.27373 0.27493 0.28390 0.28684 0.28841 0.29021 0.29258 0.29480 0.29979 0.30078 0.31103 0.31443 0.32164 0.32773 0.33332 0.33460 0.33522 0.33669 0.33972 0.34162 0.34306 0.34323 0.34379 0.34463 0.34513 0.34530 0.34663 0.34688 0.34742 0.34768 0.34777 0.34820 0.34864 0.34915 0.35071 0.35230 0.35291 0.35399 0.35549 0.35705 0.35880 0.35930 0.36041 0.36496 0.36530 0.36543 0.36570 0.36625 0.36740 0.36799 0.37018 0.38276 0.39007 0.39633 0.40622 0.42057 0.42111 0.42531 0.42677 0.44627 0.45698 0.48051 0.48130 0.48344 0.48382 0.48742 0.50272 0.52243 0.52354 0.65767 0.68702 0.76790 0.82268 0.89427 0.92534 1.06452</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 66.21 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">0.00050236 0.00000007</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000003 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
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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">0.000014 0.000002 0.002396 0.000502</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-1.031600e-08</scalar>
</list>
</module>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d,p)</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">773</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">773</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">773</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1392</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">773</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">148</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">148</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">5122.1854483179</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">75</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">75</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">75</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">T</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX=  0.540000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
</module>
<module cmlx:templateRef="l301.dispersion">
<scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
<scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0088860719</scalar>
</module>
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">TetraHydroFuran</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">7.425700</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.974025</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C30H36NNaO6Si</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.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1130452 0.0800987 0.0607505</array>
</module>
</module>
<module cmlx:templateRef="l302">
<module cmlx:templateRef="l302.basis">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NBasis=   773 RedAO= T EigKep=  4.60D-04  NBF=   773</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   773 1.00D-06 EigRej= -1.00D+00 NBFU=   773</scalar>
</list>
</module>
<module cmlx:templateRef="l302.basis2">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   759   759   759   759   759 MxSgAt=    75 MxSgA2=    75.</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l303.basis">
<list cmlx:templateRef="l303">
<scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
</list>
</module>
<module cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
<module cmlx:templateRef="l502.cycle">
<list cmlx:templateRef="cycle">
<list>
<scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
</list>
</list>
<module cmlx:templateRef="l502.e">
<list cmlx:templateRef="l502.e">
<scalar dataType="xsd:double" dictRef="g:l502.e">-2122.21981276652</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l502.footer">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2122.21981277</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">2.106284566063e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.521629401155e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">5.865621844561e+03</scalar>
</list>
</list>
</module>
</module>
<list cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">NGot=  4294967296 LenX=  4293749977 LenY=  4293151675</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
<module cmlx:templateRef="l1101">
<list cmlx:templateRef="l1101">
<scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    75.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1101">Will process     76 centers per pass.</scalar>
</list>
</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">Minotr:  Closed shell wavefunction.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   7.4257, EpsInf=   1.9740)</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</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">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">23450 words used for storage of precomputed grid.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    4294967296 using IRadAn=       1.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      72.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</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">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf= 900000000 NMat=      72 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   228 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  0 Test12= 9.25D-14 1.00D-09 XBig12= 2.61D+02 8.98D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  1 Test12= 9.25D-14 1.00D-09 XBig12= 2.73D+01 4.78D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  2 Test12= 9.25D-14 1.00D-09 XBig12= 3.94D-01 7.39D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  3 Test12= 9.25D-14 1.00D-09 XBig12= 3.82D-03 6.14D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  4 Test12= 9.25D-14 1.00D-09 XBig12= 2.22D-05 2.81D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">225 vectors produced by pass  5 Test12= 9.25D-14 1.00D-09 XBig12= 9.17D-08 2.25D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">130 vectors produced by pass  6 Test12= 9.25D-14 1.00D-09 XBig12= 3.20D-10 1.43D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">8 vectors produced by pass  7 Test12= 9.25D-14 1.00D-09 XBig12= 9.58D-13 6.20D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 9.25D-14 1.00D-09 XBig12= 2.92D-15 3.54D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 3.38D-14</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1491 with   228 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      486.40 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 cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">517.297 49.641 529.015 2.040 -5.041 412.876</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">478.235 46.840 467.178 15.372 -3.663 412.504</array>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe)</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT88667.600S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Mon Feb  9 21:41:06 2026</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="148">-67.02825 -39.13280 -19.66872 -19.63207 -19.62918 -19.61545 -19.60689 -19.60236 -14.76948 -10.66832 -10.64076 -10.62614 -10.61652 -10.58586 -10.58520 -10.57760 -10.57284 -10.56136 -10.54791 -10.54688 -10.54651 -10.54610 -10.54593 -10.54550 -10.54464 -10.54409 -10.54382 -10.54377 -10.53901 -10.53280 -10.52906 -10.52856 -10.52767 -10.52549 -10.52378 -10.52328 -10.52203 -10.52040 -10.51580 -5.55405 -3.86515 -3.86350 -3.86264 -2.39706 -1.27549 -1.27498 -1.27464 -1.21468 -1.15677 -1.14728 -1.14283 -1.11601 -1.11185 -1.04553 -0.94905 -0.94636 -0.92617 -0.88950 -0.87291 -0.84862 -0.83557 -0.83223 -0.83173 -0.82909 -0.82477 -0.79183 -0.77989 -0.77038 -0.76196 -0.75903 -0.75702 -0.69480 -0.68548 -0.67655 -0.67555 -0.67377 -0.66491 -0.65020 -0.63429 -0.63001 -0.60700 -0.59372 -0.58641 -0.58345 -0.57568 -0.56077 -0.55563 -0.55263 -0.54296 -0.53578 -0.53186 -0.52123 -0.51894 -0.51570 -0.51180 -0.50693 -0.50325 -0.50097 -0.49703 -0.49530 -0.49110 -0.48984 -0.48793 -0.48242 -0.47715 -0.47649 -0.47308 -0.46920 -0.46386 -0.45999 -0.45553 -0.45222 -0.44577 -0.44194 -0.43597 -0.43242 -0.43067 -0.42961 -0.42762 -0.42516 -0.42153 -0.41701 -0.41536 -0.41001 -0.40933 -0.39901 -0.39709 -0.39101 -0.38936 -0.38762 -0.38521 -0.38080 -0.36930 -0.36833 -0.36160 -0.35319 -0.33525 -0.32810 -0.32170 -0.31585 -0.31020 -0.30162 -0.29789 -0.29682 -0.29393 -0.29168 -0.28986 -0.21080</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="625">-0.01230 -0.00200 0.02030 0.02185 0.02458 0.02930 0.03266 0.03872 0.04111 0.04496 0.06327 0.10287 0.11207 0.11597 0.12650 0.13378 0.14467 0.15056 0.15544 0.16078 0.16573 0.16943 0.17515 0.17804 0.18120 0.18745 0.19004 0.19161 0.19364 0.19702 0.20189 0.20249 0.20609 0.20990 0.21173 0.21469 0.21530 0.22029 0.22252 0.22366 0.22496 0.23164 0.23301 0.23451 0.23805 0.23888 0.24103 0.24406 0.24484 0.24692 0.25286 0.25605 0.26228 0.26440 0.26785 0.26915 0.27775 0.27839 0.28153 0.28276 0.28671 0.28935 0.29201 0.29306 0.29619 0.29769 0.30187 0.30882 0.31624 0.32316 0.32770 0.33711 0.34373 0.35261 0.35702 0.36091 0.36198 0.36262 0.36639 0.37521 0.38122 0.38279 0.39237 0.40558 0.40972 0.41439 0.41995 0.43481 0.43802 0.44488 0.45955 0.46368 0.47716 0.49062 0.49923 0.50135 0.50797 0.51943 0.52314 0.53192 0.54202 0.54831 0.55316 0.55753 0.56145 0.56334 0.57048 0.57137 0.57829 0.58109 0.58525 0.59381 0.59839 0.60336 0.60582 0.61056 0.61514 0.61771 0.61895 0.62678 0.63025 0.63561 0.63873 0.64206 0.64644 0.65013 0.65332 0.65518 0.65689 0.66363 0.66798 0.66950 0.67259 0.67573 0.67992 0.68298 0.68785 0.68851 0.69566 0.69714 0.70600 0.70661 0.71364 0.71625 0.72010 0.72780 0.73833 0.74314 0.74573 0.74747 0.75009 0.75404 0.76038 0.77044 0.78120 0.78288 0.78742 0.79014 0.79327 0.80384 0.80982 0.81407 0.82704 0.83003 0.83750 0.84288 0.85403 0.85774 0.86443 0.86559 0.86765 0.88057 0.88300 0.89191 0.89611 0.89684 0.89790 0.90203 0.90349 0.90637 0.91029 0.91263 0.91739 0.91857 0.92346 0.92846 0.92931 0.93159 0.93505 0.93824 0.94306 0.94664 0.94888 0.95062 0.95565 0.95637 0.95843 0.96604 0.96849 0.96930 0.97380 0.97768 0.97938 0.98462 0.98953 0.99177 0.99959 1.00056 1.00408 1.00954 1.01125 1.01788 1.02000 1.02288 1.02473 1.03309 1.03565 1.04041 1.04694 1.04759 1.05307 1.05769 1.06545 1.06925 1.07145 1.07333 1.08294 1.08396 1.08760 1.09651 1.10079 1.10684 1.11183 1.11463 1.11714 1.12382 1.12718 1.13870 1.14284 1.15443 1.15869 1.16834 1.18113 1.18967 1.19428 1.20658 1.21025 1.21640 1.22264 1.22665 1.24461 1.25241 1.25555 1.25929 1.26891 1.27723 1.28504 1.29700 1.30367 1.31046 1.32495 1.32605 1.33217 1.33452 1.34478 1.35836 1.36253 1.37162 1.37234 1.38019 1.39413 1.39945 1.41305 1.42079 1.42747 1.42925 1.43863 1.44595 1.45576 1.45958 1.46619 1.47061 1.47314 1.48115 1.48377 1.49016 1.49435 1.49749 1.50439 1.50616 1.51201 1.51516 1.51873 1.53047 1.53806 1.54375 1.55293 1.55434 1.56231 1.57523 1.57712 1.58523 1.59099 1.59330 1.60483 1.62880 1.63892 1.65774 1.66517 1.67188 1.68684 1.69791 1.71351 1.72444 1.73277 1.75231 1.76049 1.77816 1.78079 1.78818 1.79681 1.80138 1.80847 1.81879 1.82253 1.82778 1.83625 1.84329 1.84987 1.85110 1.86117 1.86437 1.86607 1.86872 1.87176 1.88431 1.88605 1.89481 1.90201 1.90555 1.90727 1.91358 1.91532 1.92016 1.92734 1.93207 1.93328 1.93696 1.94069 1.94691 1.95470 1.96119 1.96990 1.97319 1.98105 1.98332 1.98895 1.99201 1.99325 1.99998 2.00396 2.00726 2.01230 2.01600 2.02134 2.02499 2.03001 2.03802 2.03913 2.04501 2.05025 2.05391 2.05568 2.06488 2.06741 2.06949 2.07317 2.07561 2.08410 2.08494 2.08849 2.09303 2.09581 2.10571 2.10929 2.11384 2.11455 2.11657 2.11735 2.12014 2.12126 2.12597 2.13289 2.13536 2.14155 2.14784 2.15459 2.15865 2.16280 2.16710 2.16928 2.17473 2.17952 2.18424 2.18598 2.18737 2.19411 2.19821 2.20004 2.20735 2.21022 2.21300 2.21543 2.22763 2.23800 2.24096 2.24807 2.25687 2.26092 2.27183 2.27732 2.30400 2.30978 2.31445 2.32604 2.33213 2.34316 2.35119 2.35548 2.36711 2.37063 2.37752 2.38296 2.39152 2.39338 2.40619 2.40895 2.41476 2.41641 2.42096 2.42587 2.42976 2.43741 2.44210 2.44379 2.44955 2.45381 2.45853 2.46406 2.47797 2.48647 2.48998 2.49282 2.50682 2.51669 2.52146 2.53204 2.53890 2.54074 2.55379 2.55597 2.55817 2.56254 2.56383 2.56898 2.57057 2.57992 2.58665 2.59162 2.59629 2.61298 2.61738 2.62363 2.62594 2.63195 2.63570 2.63920 2.64342 2.65513 2.66434 2.66778 2.67258 2.67788 2.67936 2.68411 2.68937 2.69354 2.69658 2.69793 2.71060 2.71191 2.72699 2.72902 2.74005 2.74292 2.75057 2.75375 2.75998 2.76392 2.76702 2.77105 2.77203 2.78280 2.78445 2.79447 2.80178 2.81004 2.81465 2.81764 2.84222 2.85062 2.85344 2.86355 2.86604 2.88071 2.88944 2.89322 2.89492 2.89802 2.90365 2.90509 2.92093 2.93231 2.94020 2.95532 2.96429 2.96893 2.97095 2.98271 2.99012 2.99116 2.99852 3.01048 3.02884 3.04288 3.05032 3.06676 3.08415 3.09032 3.10176 3.10827 3.14151 3.15953 3.17552 3.17918 3.18218 3.21548 3.22264 3.22680 3.23234 3.24079 3.24443 3.24585 3.24747 3.24951 3.25354 3.25811 3.26170 3.26924 3.32310 3.33650 3.34027 3.34603 3.35859 3.40286 3.41493 3.42327 3.42553 3.42914 3.43041 3.43078 3.43753 3.43889 3.44546 3.44667 3.45704 3.45980 3.46723 3.48702 3.51404 3.51706 3.52098 3.52307 3.52963 3.53384 3.54145 3.87311 3.87746 3.99333 4.10914 4.13659 4.16875 4.17970 4.20617 4.22665 4.23744 4.25779 4.27347 4.31839 4.34446 4.37097 4.40519 4.42436 4.45063 4.46443 4.46704 4.48991 4.49696 4.50841 4.51195 4.52412 4.55291 4.58561 4.61281 4.62702 4.65020 4.67848 4.70120 4.72465 4.74519 4.80984 4.83294 4.84033 4.86306 4.92156</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="75">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="75">C C C C C H H O O O C H H C C C H H H C H H H C H H H N O C H C O O C H H H Si C C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H Na</array>
<array dataType="xsd:double" dictRef="x:charge" size="75">-0.010503 0.194999 0.384430 -0.352947 0.308783 0.157320 0.112742 -0.458824 -0.529257 -0.670570 -0.042640 0.157202 0.154661 0.654337 0.123769 -0.354114 0.124615 0.150599 0.119613 -0.355913 0.121586 0.133736 0.132641 -0.350131 0.142253 0.123343 0.123581 -0.556121 -0.665213 -0.165238 0.184725 0.653733 -0.628266 -0.517435 -0.129199 0.148920 0.147122 0.152924 0.856967 -0.192625 -0.336018 0.097974 0.136103 0.116185 -0.358941 0.113815 0.122744 0.124787 -0.361243 0.112353 0.119886 0.133614 -0.130660 -0.155073 -0.161859 -0.141946 0.132433 -0.135138 0.137599 -0.138545 0.145677 0.146407 0.147602 -0.125798 -0.155673 -0.166682 -0.137277 0.135157 -0.139136 0.134495 -0.150441 0.142860 0.144795 0.146141 0.718195</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</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="39">1 2 3 4 5 8 9 10 11 14 15 16 20 24 28 29 30 32 33 34 35 39 40 41 45 49 53 54 55 56 58 60 64 65 66 67 69 71 75</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="39">C C C C C O O O C C C C C C N O C C O O C Si C C C C C C C C C C C C C C C C Na</array>
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</module>
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<property>
<module cmlx:templateRef="l716.dipole">
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</module>
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</module>
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<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
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</module>
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