Title: | pt2_9e13o_1Q |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314783 |
Program: | Molcas 23.02 - 251-g879886393 |
Author: | Vlaisavljevich, Bess |
Formula: | C7H20B3U |
Calculation type: | Single point |
Method: | CASSCF CASPT2 |
Character Table for C1
Charge | 0.000 |
Multiplicity | 4 |
Multipole Moment integrals up to order 2 |
Kinetic Energy integrals |
Nuclear Attraction integrals (point charge) |
One-Electron Hamiltonian integrals |
Velocity integrals |
Relativistic Douglas-Kroll-Hess integrals: |
- Parametrization : EXP |
- DKH order of Hamiltonian: 2 |
- DKH order of Properties : 0 |
- multipole moment operators |
- electric potential operators |
- contact operators |
Orbital angular momentum around (-0.4931 0.1535 -0.4321 ) |
Velocity quadrupole around (-0.4931 0.1535 -0.4321 ) |
Atomic mean-field integrals |
Cholesky decomposed two-electron repulsion integrals |
- CD Threshold: 0.10E-03 |
Atom1 | Atom2 | Distance |
---|---|---|
U1 | B9 | 2.514743 |
U1 | B10 | 2.511158 |
U1 | B11 | 2.509858 |
C2 | C3 | 1.399731 |
C2 | C7 | 1.394327 |
C2 | H27 | 1.082569 |
C3 | C4 | 1.399841 |
C3 | H28 | 1.083594 |
C4 | C8 | 1.495171 |
C4 | C5 | 1.405674 |
C5 | C6 | 1.395719 |
C5 | H24 | 1.083675 |
C6 | C7 | 1.398073 |
C6 | H25 | 1.082457 |
C7 | H26 | 1.082385 |
C8 | H29 | 1.094593 |
C8 | H30 | 1.090152 |
C8 | H31 | 1.089711 |
B9 | H16 | 1.250290 |
B9 | H18 | 1.248590 |
B9 | H17 | 1.243414 |
B9 | H19 | 1.195334 |
B10 | H12 | 1.250620 |
B10 | H15 | 1.249442 |
B10 | H13 | 1.244427 |
B10 | H14 | 1.194920 |
B11 | H20 | 1.250552 |
B11 | H23 | 1.249699 |
B11 | H22 | 1.244819 |
B11 | H21 | 1.194930 |
Number of closed shell electrons | 160 |
Number of electrons in active shells | 9 |
Max number of holes in RAS1 space | 0 |
Max nr of electrons in RAS3 space | 0 |
Number of inactive orbitals | 80 |
Number of active orbitals | 13 |
Number of secondary orbitals | 331 |
Spin quantum number | 1.5 |
State symmetry | 1 |
Total molecular charge | 0.00 |
Symmetry species | 1 |
a | |
Frozen orbitals | 0 |
Inactive orbitals | 80 |
Active orbitals | 13 |
RAS1 orbitals | 0 |
RAS2 orbitals | 13 |
RAS3 orbitals | 0 |
Secondary orbitals | 331 |
Deleted orbitals | 0 |
Number of basis functions | 424 |
Number of determinants | 490776 | ||
Number of root(s) required | 1 | ||
CI roots used / Weights |
|
||
Highest root included in the CI | 1 | ||
Root passed to geometry opt. | 1 |
Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) |
1 | -28300.871096 | 0.00 | 0 |
Conf | 1111111111111 | 1 |
---|
Symmetry 1 | 1 |
---|---|
81a | 0.089427 |
82a | 0.032811 |
83a | 0.083652 |
84a | 1.915062 |
85a | 1.962447 |
86a | 0.928037 |
87a | 0.071450 |
88a | 0.049528 |
89a | 1.913669 |
90a | 0.948808 |
0.000 |
1 |
---|
1 |
---|
Number of closed shell electrons | 62 |
Number of electrons in active shells | 9 |
Max number of holes in RAS1 space | 0 |
Max nr of electrons in RAS3 space | 0 |
Number of inactive orbitals | 31 |
Number of active orbitals | 13 |
Number of secondary orbitals | 331 |
Spin quantum number | 1.5 |
State symmetry | 1 |
Total molecular charge | 0.00 |
Symmetry species | 1 |
a | |
Frozen orbitals | 49 |
Inactive orbitals | 31 |
Active orbitals | 13 |
Secondary orbitals | 331 |
Deleted orbitals | 0 |
Number of basis functions | 424 |
Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) | Ref. Weight |
---|---|---|---|---|
1 | -28302.6878781333 | 0.00 | 0 | 0.61754 |