JOB |
Atomic coordinates [Å]
| 39 |
|
|
|
| /CASSCF_NEVPT2/LS/STAGGERED Cr(6-Me_ind)2_STAG_ls |
|
|
|
| Cr |
1.781415 |
0.000186 |
1.088550 |
| C |
0.049199 |
-1.195096 |
1.218851 |
| C |
3.514385 |
1.194500 |
0.954776 |
| C |
0.121546 |
-0.358826 |
2.378151 |
| C |
-0.062022 |
-0.355214 |
0.064410 |
| C |
-0.124445 |
1.006087 |
0.509785 |
| C |
-0.189352 |
2.239953 |
-0.186969 |
| H |
-0.274532 |
2.240864 |
-1.268914 |
| C |
-0.169457 |
3.427146 |
0.505114 |
| C |
-0.055491 |
3.410658 |
1.925863 |
| C |
0.039353 |
2.242900 |
2.636229 |
| H |
0.127326 |
2.258640 |
3.716899 |
| C |
-0.007967 |
1.004261 |
1.947304 |
| C |
3.440604 |
0.355301 |
-0.202351 |
| C |
3.625982 |
0.357552 |
2.111241 |
| C |
3.687176 |
-1.004856 |
1.669490 |
| C |
3.750905 |
-2.237037 |
2.369415 |
| H |
3.836935 |
-2.235259 |
3.451294 |
| C |
3.729009 |
-3.426005 |
1.680480 |
| C |
3.614193 |
-3.413224 |
0.259742 |
| C |
3.520271 |
-2.247214 |
-0.453587 |
| H |
3.431540 |
-2.265631 |
-1.534155 |
| C |
3.569524 |
-1.006822 |
0.232043 |
| H |
0.221770 |
-0.693912 |
3.399421 |
| H |
3.340428 |
0.687787 |
-1.224470 |
| H |
0.072897 |
-2.274205 |
1.214831 |
| H |
3.491613 |
2.273631 |
0.956022 |
| H |
-0.119915 |
-0.689196 |
-0.960569 |
| H |
3.684399 |
0.694221 |
3.135316 |
| C |
3.812480 |
-4.745848 |
2.398621 |
| H |
2.919845 |
-5.351994 |
2.214162 |
| H |
4.673247 |
-5.327593 |
2.054729 |
| H |
3.908152 |
-4.602719 |
3.476206 |
| C |
-0.254214 |
4.748788 |
-0.209550 |
| H |
-1.116089 |
5.328375 |
0.135217 |
| H |
0.637407 |
5.355721 |
-0.022813 |
| H |
-0.348880 |
4.608384 |
-1.287585 |
| H |
3.591767 |
-4.362691 |
-0.265414 |
| H |
-0.034592 |
4.358751 |
2.453572 |
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| Cr1 |
C16 |
2.231485 |
| Cr1 |
C6 |
2.231392 |
| Cr1 |
C13 |
2.224301 |
| Cr1 |
C23 |
2.223736 |
| Cr1 |
C15 |
2.139167 |
| Cr1 |
C5 |
2.138558 |
| Cr1 |
C4 |
2.132399 |
| Cr1 |
C14 |
2.132004 |
| Cr1 |
C3 |
2.108902 |
| Cr1 |
C2 |
2.108613 |
| C2 |
C5 |
1.431959 |
| C2 |
C4 |
1.431278 |
| C2 |
H26 |
1.079377 |
| C3 |
C15 |
1.431903 |
| C3 |
C14 |
1.431308 |
| C3 |
H27 |
1.079372 |
| C4 |
C13 |
1.435412 |
| C4 |
H24 |
1.079500 |
| C5 |
C6 |
1.433665 |
| C5 |
H28 |
1.079573 |
| C6 |
C13 |
1.442231 |
| C6 |
C7 |
1.418487 |
| C7 |
C9 |
1.374337 |
| C7 |
H8 |
1.085293 |
| C9 |
C34 |
1.504881 |
| C9 |
C10 |
1.425408 |
| C10 |
C11 |
1.370136 |
| C10 |
H39 |
1.085262 |
| C11 |
C13 |
1.418127 |
| C11 |
H12 |
1.084359 |
| C14 |
C23 |
1.435513 |
| C14 |
H25 |
1.079495 |
| C15 |
C16 |
1.433543 |
| C15 |
H29 |
1.079578 |
| C16 |
C23 |
1.442255 |
| C16 |
C17 |
1.418530 |
| C17 |
C19 |
1.374320 |
| C17 |
H18 |
1.085296 |
| C19 |
C30 |
1.504885 |
| C19 |
C20 |
1.425427 |
| C20 |
C21 |
1.370124 |
| C20 |
H38 |
1.085255 |
| C21 |
C23 |
1.418128 |
| C21 |
H22 |
1.084361 |
| C30 |
H31 |
1.094639 |
| C30 |
H32 |
1.094353 |
| C30 |
H33 |
1.091251 |
| C34 |
H36 |
1.094635 |
| C34 |
H35 |
1.094355 |
| C34 |
H37 |
1.091254 |
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
-0.01138 |
0.01155 |
0.00018 |
| y |
0.00326 |
-0.00288 |
0.00038 |
| z |
0.02527 |
-0.02491 |
0.00036 |
| μ [Debye] |
|
|
0.00140 |
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) |
