
#  ----------------------  SCF  ----------------------

single_line    H2.out_scf
Total energy
5
1.0e-07

single_line H2O+_X.out_scf H2O+_Y.out_scf H2O+_Z.out_scf H2O.out_scf H2O-HF.out_scf
Total energy
5
1.0e-5

#  -----------------    properties      --------------
single_line H2O-HF-4e.out_tddft
eigenvalue:
2
1.0e-4

#  -----------------  density on grid   --------------

single_line H2-R0-1D.out_visual H2O+_X-RS-2D.out_visual H2O+_Y-RS-2D.out_visual H2O+_Z-RS-2D.out_visual H2O+_Z-RS-2D-FR.out_visual
DENSITY TEST SUM
6
1.0e-5

single_line H2O+_X-RS-3D.out_visual H2O+_Y-RS-3D.out_visual H2O+_Z-RS-3D.out_visual 
DENSITY TEST SUM
6
1.0e-5

single_line H2O+_X-GIAO-X-RS-Bx-2D.out_visual H2O+_Y-GIAO-Y-RS-By-2D.out_visual H2O+_Z-GIAO-Z-RS-Bz-2D.out_visual 
DENSITY TEST SUM
6
1.0e-5

single_line H2O+_X-GIAO-X-RS-Bx-3D.out_visual H2O+_Y-GIAO-Y-RS-By-3D.out_visual H2O+_Z-GIAO-Z-RS-Bz-3D.out_visual H2O+_Z-JMN-Z-RS-Iz-3D.out_visual
DENSITY TEST SUM
6
1.0e-5

single_line H2O+_X-GIAO-X-RS-Bx-MOs.out_visual H2O+_X-GIAO-X-RS-Bx-occ.out_visual H2O+_Z-RS-2D-5MO.out_visual
DENSITY TEST SUM
6
1.0e-5

single_line H2O+_X-GIAO-X-R0-Bx-MOs.out_visual H2O+_X-R0-2D.out_visual H2O-R0-2D.out_visual H2O-GIAO-X-RS-Bx-2D.out_visual
DENSITY TEST SUM
6
1.0e-5

single_line H2O+_X-GIAO-X.out_cs H2O+_Y-GIAO-Y.out_cs H2O+_Z-GIAO-Z.out_cs H2O-GIAO-X.out_cs H2O+_Z-JMN-Z.out_sscc
For testing purposes
3
1.0e-3

single_line H2O-HF-4e-TransD-all.out_visual H2O-HF-4e-TransD-select.out_visual
DENSITY TEST SUM
6
1.0e-5

single_line
termination of ReSpect
0
0.0e-00
