Title: | anion_quintet_point3 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314853 |
Program: | Molcas 23.02 - 251-g879886393 |
Author: | Vlaisavljevich, Bess |
Formula: | C12H30B3U |
Calculation type: | Single point |
Method: | CASSCF CASPT2 |
Character Table for C1
Charge | -1.000 |
Multiplicity | 5 |
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 (-0.7948 -0.0024 0.0020 ) |
Velocity quadrupole around (-0.7948 -0.0024 0.0020 ) |
Atomic mean-field integrals |
Cholesky decomposed two-electron repulsion integrals |
- CD Threshold: 0.10E-03 |
Atom1 | Atom2 | Distance |
---|---|---|
U1 | B16 | 2.553598 |
U1 | B14 | 2.553299 |
U1 | B15 | 2.552549 |
C2 | C8 | 1.496633 |
C2 | C7 | 1.413764 |
C2 | C3 | 1.402637 |
C3 | C9 | 1.495265 |
C3 | C4 | 1.411179 |
C4 | C10 | 1.494740 |
C4 | C5 | 1.415392 |
C5 | C11 | 1.496121 |
C5 | C6 | 1.401001 |
C6 | C12 | 1.494947 |
C6 | C7 | 1.413504 |
C7 | C13 | 1.494445 |
C8 | H17 | 1.088561 |
C8 | H18 | 1.085316 |
C8 | H19 | 1.079148 |
C9 | H32 | 1.093562 |
C9 | H33 | 1.086428 |
C9 | H34 | 1.081795 |
C10 | H29 | 1.087602 |
C10 | H30 | 1.081170 |
C10 | H31 | 1.075666 |
C11 | H26 | 1.096489 |
C11 | H27 | 1.086580 |
C11 | H28 | 1.083269 |
C12 | H23 | 1.087124 |
C12 | H24 | 1.081744 |
C12 | H25 | 1.076330 |
C13 | H20 | 1.096664 |
C13 | H21 | 1.086877 |
C13 | H22 | 1.082811 |
B14 | H39 | 1.243608 |
B14 | H41 | 1.238195 |
B14 | H40 | 1.235496 |
B14 | H42 | 1.195720 |
B15 | H38 | 1.242023 |
B15 | H35 | 1.239278 |
B15 | H36 | 1.234347 |
B15 | H37 | 1.197316 |
B16 | H43 | 1.242755 |
B16 | H46 | 1.237767 |
B16 | H45 | 1.235035 |
B16 | H44 | 1.196145 |
Number of closed shell electrons | 200 |
Number of electrons in active shells | 10 |
Max number of holes in RAS1 space | 0 |
Max nr of electrons in RAS3 space | 0 |
Number of inactive orbitals | 100 |
Number of active orbitals | 13 |
Number of secondary orbitals | 391 |
Spin quantum number | 2.0 |
State symmetry | 1 |
Total molecular charge | -1.00 |
Symmetry species | 1 |
a | |
Frozen orbitals | 0 |
Inactive orbitals | 100 |
Active orbitals | 13 |
RAS1 orbitals | 0 |
RAS2 orbitals | 13 |
RAS3 orbitals | 0 |
Secondary orbitals | 391 |
Deleted orbitals | 0 |
Number of basis functions | 504 |
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 | -28496.096088 | 0.00 | 0 |
Conf | 1111111111111 | 1 |
---|
Symmetry 1 | 1 |
---|---|
101a | 1.961914 |
102a | 1.945271 |
103a | 1.930864 |
104a | 0.999626 |
105a | 0.999386 |
106a | 0.992790 |
107a | 0.997783 |
108a | 0.017827 |
109a | 0.010867 |
110a | 0.013518 |
-1.000 |
1 |
---|
1 |
---|
Number of closed shell electrons | 92 |
Number of electrons in active shells | 10 |
Max number of holes in RAS1 space | 0 |
Max nr of electrons in RAS3 space | 0 |
Number of inactive orbitals | 46 |
Number of active orbitals | 13 |
Number of secondary orbitals | 391 |
Spin quantum number | 2.0 |
State symmetry | 1 |
Total molecular charge | -1.00 |
Symmetry species | 1 |
a | |
Frozen orbitals | 54 |
Inactive orbitals | 46 |
Active orbitals | 13 |
Secondary orbitals | 391 |
Deleted orbitals | 0 |
Number of basis functions | 504 |
Root | Total energy (au) | ∆E (eV) | ∆E (cm-1) | Ref. Weight |
---|---|---|---|---|
1 | -28498.6228367471 | 0.00 | 0 | 0.53749 |