| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
2.800000000000000e-13 |
0.000000000000000e+00 |
PASS |
| eigenvalue [1] |
-1.720144000000000e+01 |
-1.720144000000000e+01 |
8.600000000000000e-05 |
0.000000000000000e+00 |
PASS |
| eigenvalue [2] |
-5.617954000000000e+00 |
-5.617953999999999e+00 |
2.810000000000000e-05 |
-8.881784197001252e-16 |
PASS |
| eigenvalue [3] |
-5.612844000000000e+00 |
-5.612844000000000e+00 |
2.810000000000000e-05 |
0.000000000000000e+00 |
PASS |
| eigenvalue [4] |
-5.612465000000000e+00 |
-5.612465000000000e+00 |
2.810000000000000e-05 |
0.000000000000000e+00 |
PASS |
| electrons-solvent int. energy |
-2.707593888000000e+01 |
-2.707593888000000e+01 |
1.350000000000000e-07 |
0.000000000000000e+00 |
PASS |
| nuclei-solvent int. energy |
2.386025264000000e+01 |
2.386025264000000e+01 |
1.190000000000000e-07 |
0.000000000000000e+00 |
PASS |
| molecule-solvent int. energy |
-3.215686240000000e+00 |
-3.215686240000000e+00 |
1.610000000000000e-07 |
0.000000000000000e+00 |
PASS |
| electronic pol. charge |
-7.841935830000000e+00 |
-7.841935830000000e+00 |
3.920000000000000e-07 |
0.000000000000000e+00 |
PASS |
| nuclear pol. charge |
6.909971290000000e+00 |
6.909971290000000e+00 |
3.450000000000000e-07 |
0.000000000000000e+00 |
PASS |