JOB |
Atomic coordinates [Å]
| 39 |
|
|
|
| /CASSCF_NEVPT2/LS/ECLIPSED Cr(1-Me_ind)2_EC_ls |
|
|
|
| Cr |
0.552968 |
0.555892 |
0.396652 |
| C |
-0.452240 |
0.268294 |
2.273534 |
| C |
0.938022 |
0.563564 |
2.470168 |
| C |
1.719344 |
-0.465106 |
1.849196 |
| C |
0.818004 |
-1.440625 |
1.310505 |
| C |
1.018810 |
-2.603376 |
0.525451 |
| H |
2.025689 |
-2.945583 |
0.314397 |
| C |
-0.070268 |
-3.285185 |
0.044658 |
| H |
0.075291 |
-4.176422 |
-0.554424 |
| C |
-1.390905 |
-2.839428 |
0.307471 |
| H |
-2.225618 |
-3.401677 |
-0.094815 |
| C |
-1.627343 |
-1.711150 |
1.051091 |
| H |
-2.640993 |
-1.379294 |
1.245100 |
| C |
-0.528659 |
-0.983680 |
1.576223 |
| C |
-1.609531 |
1.053570 |
2.804623 |
| H |
-1.929246 |
0.668462 |
3.779388 |
| H |
-2.470206 |
1.005167 |
2.133539 |
| H |
-1.344089 |
2.104636 |
2.933614 |
| C |
-0.329458 |
2.207316 |
-0.651334 |
| C |
1.050892 |
2.462701 |
-0.352657 |
| C |
1.854304 |
1.475427 |
-1.011084 |
| C |
0.982819 |
0.632263 |
-1.774079 |
| C |
1.207877 |
-0.540439 |
-2.537670 |
| H |
2.220233 |
-0.891551 |
-2.703114 |
| C |
0.135225 |
-1.215582 |
-3.062722 |
| H |
0.299390 |
-2.111756 |
-3.649556 |
| C |
-1.193010 |
-0.769202 |
-2.843328 |
| H |
-2.014701 |
-1.333625 |
-3.268646 |
| C |
-1.453365 |
0.353825 |
-2.099674 |
| H |
-2.472742 |
0.685220 |
-1.937562 |
| C |
-0.371667 |
1.087832 |
-1.549361 |
| C |
-1.499364 |
3.030523 |
-0.213484 |
| H |
-1.740552 |
3.796067 |
-0.959476 |
| H |
-1.289767 |
3.539564 |
0.729218 |
| H |
-2.392092 |
2.416888 |
-0.071765 |
| H |
1.420246 |
3.286957 |
0.238643 |
| H |
1.325410 |
1.402579 |
3.028240 |
| H |
2.929920 |
1.396381 |
-0.963694 |
| H |
2.797340 |
-0.513492 |
1.817788 |
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| Cr1 |
C14 |
2.220718 |
| Cr1 |
C31 |
2.219206 |
| Cr1 |
C22 |
2.214199 |
| Cr1 |
C5 |
2.211663 |
| Cr1 |
C2 |
2.148451 |
| Cr1 |
C19 |
2.145729 |
| Cr1 |
C21 |
2.126203 |
| Cr1 |
C4 |
2.124324 |
| Cr1 |
C3 |
2.108979 |
| Cr1 |
C20 |
2.108391 |
| C2 |
C15 |
1.496007 |
| C2 |
C14 |
1.435103 |
| C2 |
C3 |
1.434809 |
| C3 |
C4 |
1.433259 |
| C3 |
H37 |
1.079565 |
| C4 |
C5 |
1.433262 |
| C4 |
H39 |
1.079538 |
| C5 |
C14 |
1.446688 |
| C5 |
C6 |
1.417259 |
| C6 |
C8 |
1.371902 |
| C6 |
H7 |
1.084184 |
| C8 |
C10 |
1.418398 |
| C8 |
H9 |
1.083693 |
| C10 |
C12 |
1.371818 |
| C10 |
H11 |
1.083838 |
| C12 |
C14 |
1.418479 |
| C12 |
H13 |
1.084091 |
| C15 |
H16 |
1.095761 |
| C15 |
H17 |
1.092455 |
| C15 |
H18 |
1.091713 |
| C19 |
C32 |
1.496016 |
| C19 |
C31 |
1.435785 |
| C19 |
C20 |
1.435199 |
| C20 |
C21 |
1.433076 |
| C20 |
H36 |
1.079563 |
| C21 |
C22 |
1.432680 |
| C21 |
H38 |
1.079557 |
| C22 |
C31 |
1.446608 |
| C22 |
C23 |
1.417375 |
| C23 |
C25 |
1.371889 |
| C23 |
H24 |
1.084212 |
| C25 |
C27 |
1.418308 |
| C25 |
H26 |
1.083721 |
| C27 |
C29 |
1.371858 |
| C27 |
H28 |
1.083810 |
| C29 |
C31 |
1.418337 |
| C29 |
H30 |
1.084081 |
| C32 |
H33 |
1.095780 |
| C32 |
H35 |
1.092518 |
| C32 |
H34 |
1.091669 |
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
-9.52624 |
9.45579 |
-0.07045 |
| y |
1.26031 |
-0.96034 |
0.29996 |
| z |
0.40885 |
-0.21563 |
0.19322 |
| μ [Debye] |
|
|
0.92444 |
Wave function specification
|
|
| Number of closed shell electrons |
158 |
| Number of electrons in active shells |
4 |
| Number of internal orbitals |
79 |
| Number of active orbitals |
5 |
| Number of external orbitals |
852 |
| Spin quantum number |
2 1 0 |
| Total molecular charge |
0 |
CI expansion specifications
Block :
|
|
| Multiplicity |
|
| Number of determinants |
|
| Number of root(s) required |
|
| CI roots used/Weights |
|
Wave functions / Weights of the most important CSFs
Multiplicity :
Block: 1 , multiplicity: 5
Block: 2 , multiplicity: 3
| Conf |
|
Roots |
| 0 |
1 |
2 |
3 |
4 |
5 |
6 |
7 |
8 |
9 |
10 |
11 |
12 |
13 |
14 |
15 |
16 |
17 |
18 |
19 |
20 |
21 |
22 |
23 |
24 |
25 |
26 |
27 |
28 |
29 |
30 |
31 |
32 |
33 |
34 |
35 |
36 |
37 |
38 |
39 |
40 |
41 |
42 |
43 |
44 |
Block: 3 , multiplicity: 1
| Conf |
|
Roots |
| 0 |
1 |
2 |
3 |
4 |
5 |
6 |
7 |
8 |
9 |
10 |
11 |
12 |
13 |
14 |
15 |
16 |
17 |
18 |
19 |
20 |
21 |
22 |
23 |
24 |
25 |
26 |
27 |
28 |
29 |
30 |
31 |
32 |
33 |
34 |
35 |
36 |
37 |
38 |
39 |
40 |
41 |
42 |
43 |
44 |
45 |
46 |
47 |
48 |
49 |
Orbital specifications
/ SC-NEVPT2
|
|
| Frozen orbitals |
25 |
| Inactive orbitals |
79 |
| Active orbitals |
5 |
| External orbitals |
852 |
| Deleted orbitals |
0 |
| Total number of orbitals |
936 |
Final results CASSCF
/ SC-NEVPT2
| Root |
Multiplicity |
CASSCF (au) |
∆E (eV) |
∆E (cm-1) |
NEVPT2 (au) |
∆E (eV) |
∆E (cm-1) |
