JOB |
Atomic coordinates [Å]
| 39 |
|
|
|
| /CASSCF_NEVPT2/LS/STAGGERED Cr(2-Me_ind)2_STAG_ls |
|
|
|
| Cr |
0.000035 |
0.000041 |
0.000054 |
| C |
-0.785189 |
-1.159228 |
-1.612650 |
| C |
-0.083082 |
-0.014656 |
-2.117482 |
| C |
-0.761688 |
1.151223 |
-1.629524 |
| C |
-1.910107 |
0.735379 |
-0.878763 |
| C |
-2.886945 |
1.448600 |
-0.139939 |
| H |
-2.881451 |
2.532909 |
-0.142047 |
| C |
-3.847239 |
0.752006 |
0.551563 |
| H |
-4.606245 |
1.290522 |
1.107308 |
| C |
-3.861649 |
-0.665528 |
0.561957 |
| H |
-4.631384 |
-1.180308 |
1.125387 |
| C |
-2.915833 |
-1.391565 |
-0.119119 |
| H |
-2.932380 |
-2.475678 |
-0.105349 |
| C |
-1.924796 |
-0.709252 |
-0.868171 |
| C |
1.081928 |
-0.033302 |
-3.055559 |
| H |
0.742035 |
-0.034006 |
-4.097193 |
| H |
1.696353 |
-0.921762 |
-2.899566 |
| H |
1.718075 |
0.841190 |
-2.907844 |
| C |
0.785192 |
1.159310 |
1.612801 |
| C |
0.083148 |
0.014682 |
2.117591 |
| C |
0.761820 |
-1.151143 |
1.629593 |
| C |
1.910218 |
-0.735205 |
0.878846 |
| C |
2.887099 |
-1.448343 |
0.139999 |
| H |
2.881666 |
-2.532653 |
0.142068 |
| C |
3.847353 |
-0.751670 |
-0.551477 |
| H |
4.606390 |
-1.290122 |
-1.107242 |
| C |
3.861680 |
0.665865 |
-0.561820 |
| H |
4.631386 |
1.180711 |
-1.125230 |
| C |
2.915822 |
1.391825 |
0.119281 |
| H |
2.932308 |
2.475938 |
0.105551 |
| C |
1.924824 |
0.709427 |
0.868310 |
| C |
-1.081864 |
0.033231 |
3.055668 |
| H |
-0.741969 |
0.034042 |
4.097302 |
| H |
-1.696408 |
0.921600 |
2.899624 |
| H |
-1.717893 |
-0.841355 |
2.908006 |
| H |
0.467732 |
-2.172910 |
1.821595 |
| H |
0.511768 |
2.189473 |
1.789911 |
| H |
-0.467534 |
2.172967 |
-1.821554 |
| H |
-0.511831 |
-2.189413 |
-1.789733 |
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| Cr1 |
C31 |
2.227534 |
| Cr1 |
C14 |
2.227529 |
| Cr1 |
C5 |
2.227484 |
| Cr1 |
C22 |
2.227479 |
| Cr1 |
C19 |
2.135727 |
| Cr1 |
C2 |
2.135719 |
| Cr1 |
C4 |
2.135642 |
| Cr1 |
C21 |
2.135635 |
| Cr1 |
C20 |
2.119218 |
| Cr1 |
C3 |
2.119218 |
| C2 |
C3 |
1.434522 |
| C2 |
C14 |
1.433678 |
| C2 |
H39 |
1.080446 |
| C3 |
C15 |
1.495856 |
| C3 |
C4 |
1.434532 |
| C4 |
C5 |
1.433679 |
| C4 |
H38 |
1.080446 |
| C5 |
C14 |
1.444745 |
| C5 |
C6 |
1.417306 |
| C6 |
C8 |
1.373165 |
| C6 |
H7 |
1.084325 |
| C8 |
C10 |
1.417645 |
| C8 |
H9 |
1.083947 |
| C10 |
C12 |
1.373158 |
| C10 |
H11 |
1.083948 |
| C12 |
C14 |
1.417316 |
| C12 |
H13 |
1.084327 |
| C15 |
H16 |
1.095687 |
| C15 |
H18 |
1.091439 |
| C15 |
H17 |
1.091427 |
| C19 |
C20 |
1.434522 |
| C19 |
C31 |
1.433675 |
| C19 |
H37 |
1.080446 |
| C20 |
C32 |
1.495856 |
| C20 |
C21 |
1.434533 |
| C21 |
C22 |
1.433682 |
| C21 |
H36 |
1.080445 |
| C22 |
C31 |
1.444744 |
| C22 |
C23 |
1.417306 |
| C23 |
C25 |
1.373164 |
| C23 |
H24 |
1.084326 |
| C25 |
C27 |
1.417645 |
| C25 |
H26 |
1.083948 |
| C27 |
C29 |
1.373158 |
| C27 |
H28 |
1.083949 |
| C29 |
C31 |
1.417317 |
| C29 |
H30 |
1.084325 |
| C32 |
H33 |
1.095687 |
| C32 |
H35 |
1.091438 |
| C32 |
H34 |
1.091427 |
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
-0.00001 |
0.00007 |
0.00006 |
| y |
-0.00006 |
0.00041 |
0.00035 |
| z |
0.00001 |
0.00003 |
0.00004 |
| μ [Debye] |
|
|
0.00091 |
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) |
