| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| eigenvalue [1] |
-1.716306600000000e+01 |
-1.716306600000000e+01 |
8.579999999999999e-06 |
0.000000000000000e+00 |
PASS |
| eigenvalue [2] |
-5.576121000000000e+00 |
-5.576105000000000e+00 |
2.790000000000000e-05 |
-1.599999999957191e-05 |
PASS |
| eigenvalue [3] |
-5.571323000000000e+00 |
-5.571308000000000e+00 |
2.790000000000000e-05 |
-1.499999999943213e-05 |
PASS |
| eigenvalue [4] |
-5.570458000000000e+00 |
-5.570442000000000e+00 |
2.790000000000000e-05 |
-1.600000000046009e-05 |
PASS |
| electrons-solvent int. energy |
-2.707462360000000e+01 |
-2.707462360000000e+01 |
2.710000000000000e-13 |
0.000000000000000e+00 |
PASS |
| nuclei-solvent int. energy |
2.385921657000000e+01 |
2.385921657000000e+01 |
1.190000000000000e-07 |
0.000000000000000e+00 |
PASS |
| molecule-solvent int. energy |
-3.215407030000000e+00 |
-3.215407030000000e+00 |
1.610000000000000e-07 |
-4.440892098500626e-16 |
PASS |
| electronic pol. charge |
-7.842010250000000e+00 |
-7.842010250000000e+00 |
3.920000000000000e-07 |
-8.881784197001252e-16 |
PASS |
| nuclear pol. charge |
6.909971290000000e+00 |
6.909971290000000e+00 |
3.450000000000000e-07 |
0.000000000000000e+00 |
PASS |