You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
44 lines
1.4 KiB
44 lines
1.4 KiB
|
|
SUBSYSTEM : 1 |
|
------------------ |
|
1 2 3 |
|
|
|
LOCALIZATION REGION : 1 |
|
---------------------------- |
|
1 |
|
|
|
EIGENVALUES [Eh] AND OCCUPANCIES |
|
---------------------------------- |
|
-0.8669675949 2.0000000000 |
|
-0.4181147359 2.0000000000 |
|
-0.3408983943 2.0000000000 |
|
-0.2903243158 2.0000000000 |
|
0.3321846316 0.0000000000 |
|
0.4987905706 0.0000000000 |
|
|
|
MULLIKEN POPULATIONS AND NET ATOMIC CHARGES |
|
--------------------------------------------- |
|
1 6.7046211251 -0.7046211251 |
|
2 0.6476887131 0.3523112869 |
|
3 0.6476901618 0.3523098382 |
|
|
|
DIPOLE MOMENT [a.u.] |
|
---------------------- |
|
x y z |
|
0.4660077939 -0.6403035512 0.1560230176 |
|
NORM : 0.8071524538 |
|
|
|
DIPOLE MOMENT [Debye] |
|
----------------------- |
|
x y z |
|
1.1844736563 -1.6274892789 0.3965709514 |
|
NORM : 2.0515768849 |
|
|
|
ENERGY CONTRIBUTION [Eh] |
|
-------------------------- |
|
ENERGY H0 = -4.1259679706 |
|
ENERGY SCC = 0.0171789719 |
|
ENERGY 3RD = -0.0040003640 |
|
TOTAL ELECTRONIC ENERGY = -4.1127893626 |
|
REPULSIVE ENERGY = 0.0434672940 |
|
TOTAL ENERGY = -4.0693220687
|
|
|