JOB |
Atomic coordinates [Å]
| 39 |
|
|
|
| /CASSCF_NEVPT2/LS/STAGGERED Cr(7-Me_ind)2_STAG_ls |
|
|
|
| Cr |
1.781000 |
0.000200 |
1.088900 |
| C |
0.056100 |
-1.203800 |
1.237800 |
| C |
3.506500 |
1.203400 |
0.937200 |
| C |
0.129100 |
-0.366000 |
2.395800 |
| C |
-0.063900 |
-0.365900 |
0.083600 |
| C |
-0.121200 |
0.997300 |
0.530300 |
| C |
-0.174300 |
2.225900 |
-0.189300 |
| C |
-0.151000 |
3.392800 |
0.538600 |
| C |
-0.048700 |
3.397200 |
1.952500 |
| C |
0.039900 |
2.229700 |
2.667000 |
| H |
0.123800 |
2.240400 |
3.747700 |
| C |
-0.007700 |
0.996800 |
1.969000 |
| C |
3.432400 |
0.363200 |
-0.219000 |
| C |
3.626800 |
0.367900 |
2.093000 |
| C |
3.683300 |
-0.996300 |
1.649200 |
| C |
3.736100 |
-2.223300 |
2.371400 |
| C |
3.711800 |
-3.391800 |
1.645900 |
| C |
3.608900 |
-3.399100 |
0.232100 |
| C |
3.520400 |
-2.233100 |
-0.484900 |
| H |
3.436000 |
-2.246000 |
-1.565400 |
| C |
3.568900 |
-0.998800 |
0.210600 |
| H |
0.232500 |
-0.700600 |
3.417000 |
| H |
3.329000 |
0.695700 |
-1.240900 |
| H |
0.085700 |
-2.282800 |
1.234900 |
| H |
3.477400 |
2.282400 |
0.937900 |
| H |
-0.124700 |
-0.703600 |
-0.939500 |
| H |
3.687900 |
0.707700 |
3.115400 |
| H |
3.589600 |
-4.351300 |
-0.285900 |
| H |
-0.030200 |
4.348200 |
2.472500 |
| H |
-0.203900 |
4.341600 |
0.014700 |
| H |
3.764500 |
-4.339400 |
2.171800 |
| C |
-0.266000 |
2.208100 |
-1.685500 |
| H |
0.591600 |
1.682600 |
-2.119300 |
| H |
-1.165300 |
1.680300 |
-2.018600 |
| H |
-0.290900 |
3.220500 |
-2.091100 |
| C |
3.828500 |
-2.202500 |
3.867400 |
| H |
4.728200 |
-1.674400 |
4.199100 |
| H |
2.971300 |
-1.675700 |
4.300500 |
| H |
3.853100 |
-3.214000 |
4.275200 |
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| Cr1 |
C12 |
2.228730 |
| Cr1 |
C21 |
2.228452 |
| Cr1 |
C15 |
2.219390 |
| Cr1 |
C6 |
2.219146 |
| Cr1 |
C4 |
2.137958 |
| Cr1 |
C13 |
2.137637 |
| Cr1 |
C14 |
2.133166 |
| Cr1 |
C5 |
2.132677 |
| Cr1 |
C3 |
2.109041 |
| Cr1 |
C2 |
2.108807 |
| C2 |
C5 |
1.431312 |
| C2 |
C4 |
1.431154 |
| C2 |
H24 |
1.079410 |
| C3 |
C14 |
1.431225 |
| C3 |
C13 |
1.431162 |
| C3 |
H25 |
1.079393 |
| C4 |
C12 |
1.434607 |
| C4 |
H22 |
1.079582 |
| C5 |
C6 |
1.435667 |
| C5 |
H26 |
1.079107 |
| C6 |
C12 |
1.443170 |
| C6 |
C7 |
1.424816 |
| C7 |
C32 |
1.499113 |
| C7 |
C8 |
1.375513 |
| C8 |
C9 |
1.417603 |
| C8 |
H30 |
1.085123 |
| C9 |
C10 |
1.371647 |
| C9 |
H29 |
1.084040 |
| C10 |
C12 |
1.417573 |
| C10 |
H11 |
1.084005 |
| C13 |
C21 |
1.434654 |
| C13 |
H23 |
1.079596 |
| C14 |
C15 |
1.435685 |
| C14 |
H27 |
1.079120 |
| C15 |
C21 |
1.443144 |
| C15 |
C16 |
1.424742 |
| C16 |
C36 |
1.498995 |
| C16 |
C17 |
1.375621 |
| C17 |
C18 |
1.417559 |
| C17 |
H31 |
1.085032 |
| C18 |
C19 |
1.371670 |
| C18 |
H28 |
1.084150 |
| C19 |
C21 |
1.417593 |
| C19 |
H20 |
1.083868 |
| C32 |
H33 |
1.095359 |
| C32 |
H34 |
1.094655 |
| C32 |
H35 |
1.090910 |
| C36 |
H38 |
1.095393 |
| C36 |
H37 |
1.094703 |
| C36 |
H39 |
1.090889 |
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
-0.00006 |
0.00031 |
0.00025 |
| y |
0.00833 |
-0.00778 |
0.00056 |
| z |
0.01053 |
-0.01029 |
0.00024 |
| μ [Debye] |
|
|
0.00166 |
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) |
