JOB |
Atomic coordinates [Å]
| 51 |
|
|
|
| /CASSCF_NEVPT2/LS/ECLIPSED Cr(1,2,3-Me_ind)2_EC_ls |
|
|
|
| Cr |
0.557590 |
0.558424 |
0.398339 |
| C |
-0.356803 |
0.314124 |
2.329234 |
| C |
1.061908 |
0.517531 |
2.459137 |
| C |
1.735337 |
-0.558358 |
1.775158 |
| C |
0.729511 |
-1.453512 |
1.272379 |
| C |
0.806650 |
-2.609514 |
0.456870 |
| H |
1.772966 |
-3.017933 |
0.183910 |
| C |
-0.351299 |
-3.205636 |
0.022815 |
| H |
-0.299539 |
-4.091013 |
-0.599871 |
| C |
-1.620804 |
-2.676992 |
0.366764 |
| H |
-2.513509 |
-3.172169 |
0.002338 |
| C |
-1.737546 |
-1.550369 |
1.142393 |
| H |
-2.714253 |
-1.155711 |
1.399319 |
| C |
-0.564566 |
-0.912853 |
1.620703 |
| C |
-1.429350 |
1.175203 |
2.917155 |
| H |
-1.674529 |
0.858258 |
3.937297 |
| H |
-2.346463 |
1.124936 |
2.326560 |
| H |
-1.121534 |
2.221897 |
2.963988 |
| C |
-0.413262 |
2.125052 |
-0.665847 |
| C |
0.934134 |
2.514761 |
-0.331163 |
| C |
1.839205 |
1.601857 |
-0.977919 |
| C |
1.061948 |
0.685906 |
-1.757375 |
| C |
1.415821 |
-0.459193 |
-2.515357 |
| H |
2.459883 |
-0.707670 |
-2.669964 |
| C |
0.424261 |
-1.236278 |
-3.060804 |
| H |
0.688034 |
-2.110195 |
-3.645296 |
| C |
-0.945108 |
-0.924396 |
-2.868475 |
| H |
-1.699319 |
-1.567558 |
-3.306458 |
| C |
-1.326869 |
0.168782 |
-2.130966 |
| H |
-2.376693 |
0.395787 |
-1.984491 |
| C |
-0.334002 |
1.004898 |
-1.562978 |
| C |
-1.670872 |
2.832678 |
-0.269309 |
| H |
-1.948867 |
3.591208 |
-1.010260 |
| H |
-1.561417 |
3.337561 |
0.692199 |
| H |
-2.507439 |
2.135001 |
-0.183434 |
| C |
1.720470 |
1.565776 |
3.298746 |
| H |
1.852991 |
1.217166 |
4.329988 |
| H |
2.707661 |
1.824673 |
2.911065 |
| H |
1.126320 |
2.480487 |
3.334165 |
| C |
3.212652 |
-0.787912 |
1.710185 |
| H |
3.767207 |
0.151545 |
1.745351 |
| H |
3.554982 |
-1.404523 |
2.549378 |
| H |
3.492332 |
-1.303054 |
0.788087 |
| C |
1.325060 |
3.750172 |
0.416015 |
| H |
2.282943 |
3.623438 |
0.923283 |
| H |
1.420650 |
4.606150 |
-0.262738 |
| H |
0.580780 |
4.011819 |
1.170721 |
| C |
3.333317 |
1.658650 |
-0.930710 |
| H |
3.728062 |
2.306237 |
-1.721973 |
| H |
3.689012 |
2.052929 |
0.023515 |
| H |
3.772959 |
0.668141 |
-1.065302 |
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| Cr1 |
C14 |
2.217671 |
| Cr1 |
C22 |
2.217596 |
| Cr1 |
C5 |
2.200316 |
| Cr1 |
C31 |
2.200236 |
| Cr1 |
C21 |
2.150669 |
| Cr1 |
C2 |
2.150384 |
| Cr1 |
C4 |
2.128361 |
| Cr1 |
C19 |
2.128231 |
| Cr1 |
C3 |
2.122003 |
| Cr1 |
C20 |
2.121606 |
| C2 |
C15 |
1.495816 |
| C2 |
C3 |
1.439093 |
| C2 |
C14 |
1.432011 |
| C3 |
C36 |
1.495816 |
| C3 |
C4 |
1.441829 |
| C4 |
C40 |
1.496455 |
| C4 |
C5 |
1.437280 |
| C5 |
C14 |
1.445087 |
| C5 |
C6 |
1.416808 |
| C6 |
C8 |
1.372811 |
| C6 |
H7 |
1.084011 |
| C8 |
C10 |
1.417536 |
| C8 |
H9 |
1.083656 |
| C10 |
C12 |
1.372774 |
| C10 |
H11 |
1.083941 |
| C12 |
C14 |
1.418129 |
| C12 |
H13 |
1.084307 |
| C15 |
H16 |
1.096019 |
| C15 |
H18 |
1.092022 |
| C15 |
H17 |
1.091982 |
| C19 |
C32 |
1.496516 |
| C19 |
C20 |
1.441999 |
| C19 |
C31 |
1.437314 |
| C20 |
C44 |
1.495774 |
| C20 |
C21 |
1.439042 |
| C21 |
C48 |
1.495936 |
| C21 |
C22 |
1.432008 |
| C22 |
C31 |
1.445068 |
| C22 |
C23 |
1.418102 |
| C23 |
C25 |
1.372795 |
| C23 |
H24 |
1.084301 |
| C25 |
C27 |
1.417544 |
| C25 |
H26 |
1.083946 |
| C27 |
C29 |
1.372843 |
| C27 |
H28 |
1.083661 |
| C29 |
C31 |
1.416858 |
| C29 |
H30 |
1.084028 |
| C32 |
H33 |
1.096201 |
| C32 |
H35 |
1.092690 |
| C32 |
H34 |
1.091506 |
| C36 |
H37 |
1.096609 |
| C36 |
H38 |
1.091728 |
| C36 |
H39 |
1.091313 |
| C40 |
H42 |
1.096195 |
| C40 |
H43 |
1.092638 |
| C40 |
H41 |
1.091489 |
| C44 |
H46 |
1.096604 |
| C44 |
H47 |
1.091784 |
| C44 |
H45 |
1.091294 |
| C48 |
H49 |
1.096034 |
| C48 |
H50 |
1.092026 |
| C48 |
H51 |
1.092020 |
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
4.51049 |
-4.25962 |
0.25087 |
| y |
9.81326 |
-9.27449 |
0.53877 |
| z |
6.81444 |
-6.44308 |
0.37136 |
| μ [Debye] |
|
|
1.78130 |
Wave function specification
|
|
| Number of closed shell electrons |
190 |
| Number of electrons in active shells |
4 |
| Number of internal orbitals |
95 |
| Number of active orbitals |
5 |
| Number of external orbitals |
1072 |
| 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 |
29 |
| Inactive orbitals |
95 |
| Active orbitals |
5 |
| External orbitals |
1072 |
| Deleted orbitals |
0 |
| Total number of orbitals |
1172 |
Final results CASSCF
/ SC-NEVPT2
| Root |
Multiplicity |
CASSCF (au) |
∆E (eV) |
∆E (cm-1) |
NEVPT2 (au) |
∆E (eV) |
∆E (cm-1) |
