JOB |
Atomic coordinates [Å]
| 45 |
|
|
|
| /CASSCF_NEVPT2/LS/STAGGERED Cr(1,3-Me_ind)2_STAG_ls |
|
|
|
| Cr |
0.000034 |
0.000050 |
0.000055 |
| C |
-0.766627 |
-1.175376 |
-1.615870 |
| C |
-0.082935 |
-0.014766 |
-2.107080 |
| C |
-0.742997 |
1.166607 |
-1.633395 |
| C |
-1.892257 |
0.736009 |
-0.887416 |
| C |
-2.867363 |
1.448062 |
-0.143519 |
| H |
-2.869963 |
2.532329 |
-0.151577 |
| C |
-3.823717 |
0.751670 |
0.554504 |
| H |
-4.581527 |
1.290866 |
1.111240 |
| C |
-3.837906 |
-0.665662 |
0.565301 |
| H |
-4.606233 |
-1.181052 |
1.130110 |
| C |
-2.895862 |
-1.391608 |
-0.121968 |
| H |
-2.920171 |
-2.475611 |
-0.113507 |
| C |
-1.906834 |
-0.710617 |
-0.876537 |
| C |
-0.406544 |
-2.600517 |
-1.896376 |
| H |
-0.892242 |
-2.959924 |
-2.810563 |
| H |
-0.715410 |
-3.257551 |
-1.080024 |
| H |
0.672519 |
-2.709330 |
-2.026475 |
| C |
-0.354223 |
2.579875 |
-1.934918 |
| H |
-0.833102 |
2.935635 |
-2.854117 |
| H |
0.726754 |
2.664762 |
-2.066948 |
| H |
-0.649108 |
3.254993 |
-1.128189 |
| C |
0.766644 |
1.175477 |
1.616012 |
| C |
0.082999 |
0.014826 |
2.107189 |
| C |
0.743111 |
-1.166507 |
1.633474 |
| C |
1.892356 |
-0.735839 |
0.887508 |
| C |
2.867494 |
-1.447830 |
0.143594 |
| H |
2.870138 |
-2.532098 |
0.151623 |
| C |
3.823821 |
-0.751379 |
-0.554408 |
| H |
4.581654 |
-1.290528 |
-1.111156 |
| C |
3.837947 |
0.665953 |
-0.565166 |
| H |
4.606254 |
1.181392 |
-1.129959 |
| C |
2.895872 |
1.391841 |
0.122121 |
| H |
2.920135 |
2.475845 |
0.113689 |
| C |
1.906871 |
0.710787 |
0.876670 |
| C |
0.406489 |
2.600595 |
1.896541 |
| H |
0.892149 |
2.960006 |
2.810746 |
| H |
0.715341 |
3.257661 |
1.080210 |
| H |
-0.672582 |
2.709354 |
2.026618 |
| C |
0.354408 |
-2.579799 |
1.934973 |
| H |
0.833319 |
-2.935557 |
2.854156 |
| H |
-0.726563 |
-2.664741 |
2.067020 |
| H |
0.649310 |
-3.254888 |
1.128225 |
| H |
-0.797198 |
0.028337 |
2.734461 |
| H |
0.797259 |
-0.028329 |
-2.734354 |
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| Cr1 |
C5 |
2.215853 |
| Cr1 |
C26 |
2.215849 |
| Cr1 |
C35 |
2.215768 |
| Cr1 |
C14 |
2.215763 |
| Cr1 |
C4 |
2.140353 |
| Cr1 |
C25 |
2.140345 |
| Cr1 |
C23 |
2.140242 |
| Cr1 |
C2 |
2.140236 |
| Cr1 |
C3 |
2.108820 |
| Cr1 |
C24 |
2.108818 |
| C2 |
C15 |
1.496453 |
| C2 |
C14 |
1.436205 |
| C2 |
C3 |
1.433784 |
| C3 |
C4 |
1.433772 |
| C3 |
H45 |
1.080925 |
| C4 |
C19 |
1.496458 |
| C4 |
C5 |
1.436210 |
| C5 |
C14 |
1.446740 |
| C5 |
C6 |
1.418180 |
| C6 |
C8 |
1.373612 |
| C6 |
H7 |
1.084300 |
| C8 |
C10 |
1.417444 |
| C8 |
H9 |
1.083957 |
| C10 |
C12 |
1.373602 |
| C10 |
H11 |
1.083957 |
| C12 |
C14 |
1.418203 |
| C12 |
H13 |
1.084309 |
| C15 |
H16 |
1.095817 |
| C15 |
H17 |
1.092485 |
| C15 |
H18 |
1.092311 |
| C19 |
H20 |
1.095818 |
| C19 |
H22 |
1.092499 |
| C19 |
H21 |
1.092314 |
| C23 |
C36 |
1.496452 |
| C23 |
C35 |
1.436204 |
| C23 |
C24 |
1.433784 |
| C24 |
C25 |
1.433772 |
| C24 |
H44 |
1.080925 |
| C25 |
C40 |
1.496458 |
| C25 |
C26 |
1.436212 |
| C26 |
C35 |
1.446739 |
| C26 |
C27 |
1.418180 |
| C27 |
C29 |
1.373613 |
| C27 |
H28 |
1.084301 |
| C29 |
C31 |
1.417443 |
| C29 |
H30 |
1.083956 |
| C31 |
C33 |
1.373602 |
| C31 |
H32 |
1.083958 |
| C33 |
C35 |
1.418204 |
| C33 |
H34 |
1.084308 |
| C36 |
H37 |
1.095816 |
| C36 |
H38 |
1.092484 |
| C36 |
H39 |
1.092311 |
| C40 |
H41 |
1.095818 |
| C40 |
H43 |
1.092499 |
| C40 |
H42 |
1.092314 |
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
-0.00001 |
-0.00009 |
-0.00010 |
| y |
-0.00000 |
0.00054 |
0.00054 |
| z |
0.00000 |
0.00006 |
0.00007 |
| μ [Debye] |
|
|
0.00140 |
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) |
