| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
3.450000000000000e-07 |
0.000000000000000e+00 |
PASS |
| eigenvalue [1] |
-1.739371400000000e+01 |
-1.739371400000000e+01 |
8.700000000000000e-06 |
0.000000000000000e+00 |
PASS |
| eigenvalue [2] |
-5.832680000000000e+00 |
-5.832661000000000e+00 |
2.920000000000000e-05 |
-1.899999999999125e-05 |
PASS |
| eigenvalue [3] |
-5.830904000000000e+00 |
-5.830904000000000e+00 |
2.920000000000000e-05 |
0.000000000000000e+00 |
PASS |
| eigenvalue [4] |
-5.830115000000000e+00 |
-5.830096999999999e+00 |
2.920000000000000e-05 |
-1.800000000073965e-05 |
PASS |
| electrons-solvent int. energy |
-2.704767199000000e+01 |
-2.704767199000000e+01 |
1.350000000000000e-07 |
-3.552713678800501e-15 |
PASS |
| nuclei-solvent int. energy |
2.383747560000000e+01 |
2.383747560000000e+01 |
1.190000000000000e-06 |
3.552713678800501e-15 |
PASS |
| molecule-solvent int. energy |
-3.210196400000000e+00 |
-3.210196400000000e+00 |
1.610000000000000e-06 |
0.000000000000000e+00 |
PASS |
| electronic pol. charge |
-7.841153280000000e+00 |
-7.841153279999999e+00 |
3.920000000000000e-07 |
-8.881784197001252e-16 |
PASS |
| nuclear pol. charge |
6.909527200000000e+00 |
6.909527199999999e+00 |
3.450000000000000e-06 |
8.881784197001252e-16 |
PASS |