JOB |
Atomic coordinates [Å]
| 45 |
|
|
|
| /CASSCF_NEVPT2/LS/ECLIPSED Cr(5,6-Me_ind)2_EC_ls |
|
|
|
| Cr |
0.548900 |
0.555900 |
0.405200 |
| C |
-0.292400 |
0.229200 |
2.346400 |
| C |
1.110800 |
0.500400 |
2.434800 |
| C |
1.810400 |
-0.528500 |
1.720600 |
| C |
0.838400 |
-1.470200 |
1.238800 |
| C |
0.934200 |
-2.618700 |
0.415200 |
| H |
1.910400 |
-2.970900 |
0.097700 |
| C |
-0.195700 |
-3.294200 |
0.021900 |
| C |
-1.493300 |
-2.830500 |
0.425100 |
| C |
-1.615300 |
-1.703900 |
1.200800 |
| H |
-2.600000 |
-1.354800 |
1.494600 |
| C |
-0.465500 |
-1.000100 |
1.635100 |
| C |
-0.488000 |
2.127100 |
-0.571300 |
| C |
0.864900 |
2.517000 |
-0.296000 |
| C |
1.737200 |
1.635100 |
-1.011300 |
| C |
0.931500 |
0.738500 |
-1.782000 |
| C |
1.248400 |
-0.366600 |
-2.609000 |
| H |
2.287700 |
-0.598100 |
-2.819100 |
| C |
0.252600 |
-1.137000 |
-3.157500 |
| C |
-1.125000 |
-0.846000 |
-2.876600 |
| C |
-1.457800 |
0.209700 |
-2.062700 |
| H |
-2.501300 |
0.416500 |
-1.848300 |
| C |
-0.451600 |
1.036900 |
-1.506100 |
| H |
-1.082600 |
0.834400 |
2.764500 |
| H |
-1.377700 |
2.595400 |
-0.178400 |
| H |
1.564000 |
1.317300 |
2.974400 |
| H |
1.172100 |
3.350600 |
0.316000 |
| H |
2.880400 |
-0.605100 |
1.600500 |
| H |
2.816400 |
1.657000 |
-0.991500 |
| C |
-0.080800 |
-4.526100 |
-0.833100 |
| H |
-0.464400 |
-5.411200 |
-0.315000 |
| H |
-0.657900 |
-4.429800 |
-1.758100 |
| H |
0.959600 |
-4.715300 |
-1.101000 |
| C |
-2.721400 |
-3.582300 |
-0.009200 |
| H |
-2.703800 |
-4.617900 |
0.345100 |
| H |
-3.622500 |
-3.106500 |
0.380300 |
| H |
-2.804700 |
-3.622000 |
-1.099600 |
| C |
0.602300 |
-2.293700 |
-4.053000 |
| H |
0.231100 |
-3.241100 |
-3.650400 |
| H |
0.161400 |
-2.178000 |
-5.048300 |
| H |
1.683700 |
-2.377900 |
-4.169500 |
| C |
-2.202400 |
-1.704400 |
-3.479900 |
| H |
-3.187300 |
-1.392400 |
-3.129600 |
| H |
-2.196800 |
-1.646200 |
-4.573400 |
| H |
-2.068500 |
-2.759600 |
-3.221700 |
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| Cr1 |
C16 |
2.227907 |
| Cr1 |
C12 |
2.227734 |
| Cr1 |
C23 |
2.210301 |
| Cr1 |
C5 |
2.209928 |
| Cr1 |
C15 |
2.140841 |
| Cr1 |
C2 |
2.140742 |
| Cr1 |
C4 |
2.120751 |
| Cr1 |
C13 |
2.120703 |
| Cr1 |
C3 |
2.106677 |
| Cr1 |
C14 |
2.106526 |
| C2 |
C3 |
1.431899 |
| C2 |
C12 |
1.430765 |
| C2 |
H24 |
1.079579 |
| C3 |
C4 |
1.434628 |
| C3 |
H26 |
1.078835 |
| C4 |
C5 |
1.436563 |
| C4 |
H28 |
1.079440 |
| C5 |
C12 |
1.441597 |
| C5 |
C6 |
1.416526 |
| C6 |
C8 |
1.373921 |
| C6 |
H7 |
1.085273 |
| C8 |
C30 |
1.503930 |
| C8 |
C9 |
1.435742 |
| C9 |
C34 |
1.504011 |
| C9 |
C10 |
1.373252 |
| C10 |
C12 |
1.416330 |
| C10 |
H11 |
1.085276 |
| C13 |
C23 |
1.436563 |
| C13 |
C14 |
1.434626 |
| C13 |
H25 |
1.079463 |
| C14 |
C15 |
1.431890 |
| C14 |
H27 |
1.078798 |
| C15 |
C16 |
1.430742 |
| C15 |
H29 |
1.079604 |
| C16 |
C23 |
1.441572 |
| C16 |
C17 |
1.416192 |
| C17 |
C19 |
1.373312 |
| C17 |
H18 |
1.085301 |
| C19 |
C38 |
1.504050 |
| C19 |
C20 |
1.435746 |
| C20 |
C42 |
1.503866 |
| C20 |
C21 |
1.373933 |
| C21 |
C23 |
1.416510 |
| C21 |
H22 |
1.085185 |
| C30 |
H31 |
1.094979 |
| C30 |
H32 |
1.094506 |
| C30 |
H33 |
1.090871 |
| C34 |
H35 |
1.094671 |
| C34 |
H37 |
1.094298 |
| C34 |
H36 |
1.090907 |
| C38 |
H40 |
1.094715 |
| C38 |
H39 |
1.094277 |
| C38 |
H41 |
1.090911 |
| C42 |
H44 |
1.095062 |
| C42 |
H45 |
1.094552 |
| C42 |
H43 |
1.090909 |
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
-10.64429 |
10.54916 |
-0.09513 |
| y |
-23.12059 |
22.91870 |
-0.20189 |
| z |
-16.12665 |
15.98038 |
-0.14627 |
| μ [Debye] |
|
|
0.67826 |
Wave function specification
|
|
| Number of closed shell electrons |
174 |
| Number of electrons in active shells |
4 |
| Number of internal orbitals |
87 |
| Number of active orbitals |
5 |
| Number of external orbitals |
962 |
| 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 |
27 |
| Inactive orbitals |
87 |
| Active orbitals |
5 |
| External orbitals |
962 |
| Deleted orbitals |
0 |
| Total number of orbitals |
1054 |
Final results CASSCF
/ SC-NEVPT2
| Root |
Multiplicity |
CASSCF (au) |
∆E (eV) |
∆E (cm-1) |
NEVPT2 (au) |
∆E (eV) |
∆E (cm-1) |
