JOB |
Atomic coordinates [Å]
| 45 |
|
|
|
| /CASSCF_NEVPT2/LS/STAGGERED Cr(4,7-Me_ind)2_STAG_ls |
|
|
|
| Cr |
0.000019 |
-0.000074 |
-0.000058 |
| C |
1.049227 |
-1.737966 |
0.659371 |
| H |
2.056541 |
-1.979347 |
0.356579 |
| C |
-0.146872 |
-2.102782 |
-0.036933 |
| C |
-1.265322 |
-1.576764 |
0.684842 |
| H |
-2.302839 |
-1.676070 |
0.405005 |
| C |
-0.766646 |
-0.926471 |
1.863653 |
| C |
-1.428024 |
-0.185724 |
2.884478 |
| C |
-0.640825 |
0.387884 |
3.854396 |
| H |
-1.114204 |
0.948664 |
4.653965 |
| C |
0.772891 |
0.288466 |
3.839392 |
| H |
1.336836 |
0.775986 |
4.628164 |
| C |
1.451365 |
-0.387885 |
2.853683 |
| C |
0.671484 |
-1.026881 |
1.847984 |
| C |
-2.922352 |
-0.066331 |
2.874371 |
| H |
-3.274997 |
0.532790 |
3.715143 |
| H |
-3.398181 |
-1.050757 |
2.929012 |
| H |
-3.267700 |
0.404224 |
1.947191 |
| C |
2.947020 |
-0.479719 |
2.811768 |
| H |
3.398344 |
0.064460 |
3.642646 |
| H |
3.334995 |
-0.063342 |
1.875610 |
| H |
3.280577 |
-1.521315 |
2.860152 |
| C |
-1.049127 |
1.737889 |
-0.659441 |
| H |
-2.056411 |
1.979328 |
-0.356596 |
| C |
0.147027 |
2.102627 |
0.036806 |
| C |
1.265410 |
1.576530 |
-0.685020 |
| H |
2.302948 |
1.675778 |
-0.405240 |
| C |
0.766633 |
0.926265 |
-1.863806 |
| C |
1.427912 |
0.185473 |
-2.884661 |
| C |
0.640628 |
-0.388089 |
-3.854538 |
| H |
1.113931 |
-0.948903 |
-4.654128 |
| C |
-0.773081 |
-0.288581 |
-3.839460 |
| H |
-1.337097 |
-0.776070 |
-4.628201 |
| C |
-1.451463 |
0.387821 |
-2.853723 |
| C |
-0.671491 |
1.026775 |
-1.848068 |
| C |
2.922233 |
0.065986 |
-2.874629 |
| H |
3.274798 |
-0.533166 |
-3.715413 |
| H |
3.398121 |
1.050381 |
-2.929303 |
| H |
3.267598 |
-0.404582 |
-1.947462 |
| C |
-2.947109 |
0.479750 |
-2.811733 |
| H |
-3.398510 |
-0.064404 |
-3.642586 |
| H |
-3.335063 |
0.063403 |
-1.875553 |
| H |
-3.280603 |
1.521367 |
-2.860105 |
| H |
0.197008 |
2.676418 |
0.949774 |
| H |
-0.196774 |
-2.676572 |
-0.949906 |
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| Cr1 |
C35 |
2.218217 |
| Cr1 |
C14 |
2.218210 |
| Cr1 |
C7 |
2.217973 |
| Cr1 |
C28 |
2.217962 |
| Cr1 |
C5 |
2.134509 |
| Cr1 |
C26 |
2.134495 |
| Cr1 |
C23 |
2.134481 |
| Cr1 |
C2 |
2.134468 |
| Cr1 |
C25 |
2.108156 |
| Cr1 |
C4 |
2.108155 |
| C2 |
C14 |
1.435664 |
| C2 |
C4 |
1.431287 |
| C2 |
H3 |
1.079180 |
| C4 |
C5 |
1.431288 |
| C4 |
H45 |
1.079465 |
| C5 |
C7 |
1.435672 |
| C5 |
H6 |
1.079172 |
| C7 |
C14 |
1.441716 |
| C7 |
C8 |
1.424153 |
| C8 |
C15 |
1.499124 |
| C8 |
C9 |
1.374572 |
| C9 |
C11 |
1.417287 |
| C9 |
H10 |
1.085298 |
| C11 |
C13 |
1.374554 |
| C11 |
H12 |
1.085298 |
| C13 |
C19 |
1.499058 |
| C13 |
C14 |
1.424065 |
| C15 |
H18 |
1.095605 |
| C15 |
H17 |
1.094757 |
| C15 |
H16 |
1.090964 |
| C19 |
H21 |
1.095576 |
| C19 |
H22 |
1.094771 |
| C19 |
H20 |
1.090955 |
| C23 |
C35 |
1.435662 |
| C23 |
C25 |
1.431285 |
| C23 |
H24 |
1.079180 |
| C25 |
C26 |
1.431290 |
| C25 |
H44 |
1.079465 |
| C26 |
C28 |
1.435674 |
| C26 |
H27 |
1.079172 |
| C28 |
C35 |
1.441718 |
| C28 |
C29 |
1.424152 |
| C29 |
C36 |
1.499124 |
| C29 |
C30 |
1.374573 |
| C30 |
C32 |
1.417287 |
| C30 |
H31 |
1.085298 |
| C32 |
C34 |
1.374554 |
| C32 |
H33 |
1.085298 |
| C34 |
C40 |
1.499057 |
| C34 |
C35 |
1.424065 |
| C36 |
H39 |
1.095605 |
| C36 |
H38 |
1.094757 |
| C36 |
H37 |
1.090964 |
| C40 |
H42 |
1.095576 |
| C40 |
H43 |
1.094771 |
| C40 |
H41 |
1.090955 |
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
-0.00044 |
0.00018 |
-0.00025 |
| y |
-0.00003 |
0.00008 |
0.00005 |
| z |
0.00002 |
0.00002 |
0.00004 |
| μ [Debye] |
|
|
0.00066 |
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) |
