JOB |
Atomic coordinates [Å]
| 45 |
|
|
|
| /CASSCF_NEVPT2/LS/STAGGERED Cr(5,6-Me_ind)2_STAG_ls |
|
|
|
| Cr |
1.781100 |
0.000800 |
1.088400 |
| C |
0.047500 |
-1.192000 |
1.211100 |
| C |
3.515900 |
1.192000 |
0.962500 |
| C |
0.112300 |
-0.355500 |
2.371500 |
| C |
-0.053500 |
-0.352200 |
0.055600 |
| C |
-0.117700 |
1.009300 |
0.504300 |
| C |
-0.173900 |
2.247700 |
-0.181000 |
| H |
-0.249000 |
2.257600 |
-1.263800 |
| C |
-0.158000 |
3.433800 |
0.513000 |
| C |
-0.055000 |
3.431700 |
1.944600 |
| C |
0.028300 |
2.243600 |
2.630400 |
| H |
0.108900 |
2.250400 |
3.712800 |
| C |
-0.014800 |
1.007200 |
1.940500 |
| C |
3.449300 |
0.352900 |
-0.196000 |
| C |
3.616900 |
0.354700 |
2.119800 |
| C |
3.679400 |
-1.007700 |
1.674200 |
| C |
3.734500 |
-2.244700 |
2.362400 |
| H |
3.810300 |
-2.252200 |
3.445200 |
| C |
3.716900 |
-3.432300 |
1.671200 |
| C |
3.613100 |
-3.433500 |
0.239500 |
| C |
3.530700 |
-2.246900 |
-0.448900 |
| H |
3.449500 |
-2.256100 |
-1.531200 |
| C |
3.575300 |
-1.009000 |
0.238200 |
| H |
0.206000 |
-0.691400 |
3.393200 |
| H |
3.355800 |
0.686500 |
-1.218400 |
| H |
0.069500 |
-2.271200 |
1.208000 |
| H |
3.495200 |
2.271200 |
0.963100 |
| H |
-0.106900 |
-0.685100 |
-0.969900 |
| H |
3.670800 |
0.690000 |
3.144500 |
| C |
3.792900 |
-4.739100 |
2.413100 |
| H |
2.908600 |
-5.358000 |
2.228700 |
| H |
4.661300 |
-5.328300 |
2.101500 |
| H |
3.868000 |
-4.568800 |
3.488100 |
| C |
3.581300 |
-4.741500 |
-0.503500 |
| H |
4.484700 |
-5.331200 |
-0.318000 |
| H |
2.731700 |
-5.359000 |
-0.193800 |
| H |
3.502400 |
-4.572900 |
-1.578500 |
| C |
-0.024800 |
4.738000 |
2.690800 |
| H |
0.824300 |
5.357100 |
2.382900 |
| H |
-0.928700 |
5.327200 |
2.506200 |
| H |
0.053800 |
4.567000 |
3.765400 |
| C |
-0.235100 |
4.742200 |
-0.226000 |
| H |
-1.104400 |
5.329600 |
0.086600 |
| H |
0.648400 |
5.361600 |
-0.039700 |
| H |
-0.309500 |
4.574300 |
-1.301400 |
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| Cr1 |
C13 |
2.228042 |
| Cr1 |
C16 |
2.227953 |
| Cr1 |
C6 |
2.227933 |
| Cr1 |
C23 |
2.227485 |
| Cr1 |
C15 |
2.135227 |
| Cr1 |
C4 |
2.134992 |
| Cr1 |
C5 |
2.134723 |
| Cr1 |
C14 |
2.134607 |
| Cr1 |
C3 |
2.108160 |
| Cr1 |
C2 |
2.107889 |
| C2 |
C5 |
1.432007 |
| C2 |
C4 |
1.431943 |
| C2 |
H26 |
1.079429 |
| C3 |
C14 |
1.432008 |
| C3 |
C15 |
1.431997 |
| C3 |
H27 |
1.079399 |
| C4 |
C13 |
1.434875 |
| C4 |
H24 |
1.079574 |
| C5 |
C6 |
1.434969 |
| C5 |
H28 |
1.079502 |
| C6 |
C13 |
1.439883 |
| C6 |
C7 |
1.416485 |
| C7 |
C9 |
1.374308 |
| C7 |
H8 |
1.085446 |
| C9 |
C42 |
1.504651 |
| C9 |
C10 |
1.435302 |
| C10 |
C38 |
1.504708 |
| C10 |
C11 |
1.374352 |
| C11 |
C13 |
1.416511 |
| C11 |
H12 |
1.085418 |
| C14 |
C23 |
1.434983 |
| C14 |
H25 |
1.079506 |
| C15 |
C16 |
1.434782 |
| C15 |
H29 |
1.079510 |
| C16 |
C23 |
1.439769 |
| C16 |
C17 |
1.416624 |
| C17 |
C19 |
1.374213 |
| C17 |
H18 |
1.085476 |
| C19 |
C30 |
1.504632 |
| C19 |
C20 |
1.435458 |
| C20 |
C34 |
1.504634 |
| C20 |
C21 |
1.374301 |
| C21 |
C23 |
1.416507 |
| C21 |
H22 |
1.085381 |
| C30 |
H31 |
1.095001 |
| C30 |
H32 |
1.094701 |
| C30 |
H33 |
1.090994 |
| C34 |
H36 |
1.095007 |
| C34 |
H35 |
1.094663 |
| C34 |
H37 |
1.090998 |
| C38 |
H39 |
1.095015 |
| C38 |
H40 |
1.094655 |
| C38 |
H41 |
1.090956 |
| C42 |
H44 |
1.094959 |
| C42 |
H43 |
1.094733 |
| C42 |
H45 |
1.090968 |
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
-0.01612 |
0.01653 |
0.00041 |
| y |
-0.00579 |
0.00625 |
0.00046 |
| z |
0.03372 |
-0.03306 |
0.00066 |
| μ [Debye] |
|
|
0.00230 |
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) |
