TITLE GeO -> data for net ANGSTROM VARIABLES R 1.624648 END PWFTOL 0.0000000001 ATOMS Ge 32 0. 0. 0. 1 S 6 1 357500.00000000 0.0008389800 2 53670.00000000 0.0062635000 3 12300.00000000 0.0320360000 4 3512.00000000 0.1275100000 5 1161.00000000 0.3916500000 6 428.00000000 0.5452800000 2 S 3 1 428.00000000 0.1816000000 2 170.00000000 0.6224800000 3 72.06000000 0.2487200000 3 S 1 1 26.69000000 1.0000000000 4 S 1 1 11.50000000 1.0000000000 5 S 1 1 3.74200000 1.0000000000 6 S 1 1 1.49900000 1.0000000000 7 S 1 1 0.22920000 1.0000000000 8 S 1 1 0.08675000 1.0000000000 9 P 3 1 2345.00000000 0.0225140000 2 554.20000000 0.1833500000 3 177.30000000 0.8600300000 10 P 3 1 66.13000000 0.3430600000 2 26.90000000 0.5065200000 3 11.26000000 0.2614100000 11 P 3 1 11.26000000 0.0672460000 2 6.11600000 0.3723800000 3 2.81900000 0.6176300000 12 P 1 1 1.21100000 1.0000000000 13 P 1 1 0.35680000 1.0000000000 14 P 1 1 0.16210000 1.0000000000 15 P 1 1 0.06084000 1.0000000000 16 D 4 1 74.84000000 0.0303900000 2 21.23000000 0.1731900000 3 7.29700000 0.4409000000 4 2.54900000 0.5653200000 17 D 1 1 0.81650000 1.0000000000 18 L 1 1 0.02300000 1.0000000000 1.0000000000 19 D 1 1 0.45600000 1.0000000000 20 D 1 1 0.11400000 1.0000000000 21 F 1 1 0.35000000 1.0000000000 END O 8 0. 0. R 1 S 6 1 8588.500000 0.0018951500 2 1297.230000 0.0143859000 3 299.296000 0.0707320000 4 87.377100 0.2400010000 5 25.678900 0.5947970000 6 3.740040 0.2808020000 2 L 3 1 42.1175000 0.1138890000 0.0365114000 2 9.6283700 0.9208110000 0.2371530000 3 2.8533200 -0.0032744700 0.8197020000 3 L 1 1 0.9056610 1.0000000000 1.0000000000 4 L 1 1 0.2556110 1.0000000000 1.0000000000 5 L 1 1 0.0845000 1.0000000000 1.0000000000 6 D 1 1 2.5840000 1.0000000000 7 D 1 1 0.6460000 1.0000000000 8 F 1 1 1.400000 1.0000000000 END END CONVERGE 7 DFT KOHNSHAM EM LEBEDEV QUAD 1 VFOCK OFF MOBASIS OFF functional END OPTIMISE GRADTOL 6 START FORCE NPOINTS 2 START FINISH