| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| eigenvalue [1] |
-1.716274600000000e+01 |
-1.716274600000000e+01 |
1.720000000000000e-13 |
3.552713678800501e-15 |
PASS |
| eigenvalue [2] |
-5.576105000000000e+00 |
-5.576105000000000e+00 |
2.790000000000000e-05 |
0.000000000000000e+00 |
PASS |
| eigenvalue [3] |
-5.571308000000000e+00 |
-5.571308000000000e+00 |
2.790000000000000e-05 |
0.000000000000000e+00 |
PASS |
| eigenvalue [4] |
-5.570442000000000e+00 |
-5.570442000000000e+00 |
2.790000000000000e-05 |
0.000000000000000e+00 |
PASS |
| electrons-solvent int. energy |
-2.707473873000000e+01 |
-2.707473873000000e+01 |
1.350000000000000e-07 |
-3.552713678800501e-15 |
PASS |
| nuclei-solvent int. energy |
2.385930726000000e+01 |
2.385930726000000e+01 |
1.190000000000000e-07 |
0.000000000000000e+00 |
PASS |
| molecule-solvent int. energy |
-3.215431480000000e+00 |
-3.215431480000000e+00 |
1.610000000000000e-07 |
0.000000000000000e+00 |
PASS |
| electronic pol. charge |
-7.841975970000000e+00 |
-7.841975970000000e+00 |
3.920000000000000e-07 |
0.000000000000000e+00 |
PASS |
| nuclear pol. charge |
6.909971290000000e+00 |
6.909971290000000e+00 |
3.450000000000000e-07 |
0.000000000000000e+00 |
PASS |