Output Keywords for Each Iteration in the Jaguar Input File

The information in Table 1 concerns output which can be printed out every SCF iteration if the keyword is set to 2. The information is not printed if the keyword is set to 1. The option ip152 is the only one whose default value of 1 indicates that it is on. When ip152 is set to 1, the file restart.in is created in the temp directory for the job at the end of the last completed iteration (overwriting the restart.in file created from the previous iteration). This input file can then be used to restart the calculation. To turn off ip152, you must set it to 0.

Table 1. Effect of setting output keywords for each iteration to 2
Keyword1	Description of What Is Printed When ipi = 2
ip15	DIIS coefficients
ip17	Energy components
ip110	Density matrix (if Fock matrix updating was not performed during that iteration) or density difference matrix (if Fock matrix updating was done)
ip121	All J and K matrices, in atomic orbital space
ip122	Fock matrix in atomic orbital space (HF)
ip123	Fock matrix in canonical orbital space
ip188	Debug printing for automatic cutoff/convergence scheme
ip201	Total electronic density integrated on the DFT grid