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extension. A standard input file follows this specific structure: Gaussian.com Description Example Content Commands for memory and file naming %chk=molecule.chk Defines the method and basis set # B3LYP/6-31G(d) Opt Freq A brief name for the calculation Optimization of Water Charge/Mult Net charge and spin multiplicity Atomic coordinates (XYZ or Z-matrix) O 0.0 0.0 0.0 (and hydrogens) Important Formatting Rules: Blank Lines Before you begin, ensure you have the following