JOB |
Atomic coordinates [Å]
| 51 |
|
|
|
| /CASSCF_NEVPT2/LS/STAGGERED Cr(1,2,3-Me_ind)2_STAG_ls |
|
|
|
| Cr |
0.000038 |
0.000035 |
0.000054 |
| C |
-0.764630 |
-1.170988 |
-1.620716 |
| C |
-0.068011 |
-0.014978 |
-2.120294 |
| C |
-0.740999 |
1.162204 |
-1.637993 |
| C |
-1.887803 |
0.735526 |
-0.888859 |
| C |
-2.858530 |
1.447307 |
-0.139920 |
| H |
-2.861944 |
2.531655 |
-0.148029 |
| C |
-3.810881 |
0.751231 |
0.565382 |
| H |
-4.564239 |
1.290852 |
1.127773 |
| C |
-3.825134 |
-0.665344 |
0.576016 |
| H |
-4.589137 |
-1.181194 |
1.146303 |
| C |
-2.887147 |
-1.390961 |
-0.118679 |
| H |
-2.912380 |
-2.475022 |
-0.110524 |
| C |
-1.902414 |
-0.710153 |
-0.878094 |
| C |
-0.406491 |
-2.599764 |
-1.885866 |
| H |
-0.830299 |
-2.949160 |
-2.834278 |
| H |
-0.783721 |
-3.252725 |
-1.095741 |
| H |
0.676671 |
-2.732514 |
-1.938946 |
| C |
1.095228 |
-0.033460 |
-3.059871 |
| H |
0.757832 |
-0.031626 |
-4.103058 |
| H |
1.711648 |
-0.920906 |
-2.908110 |
| H |
1.736054 |
0.837368 |
-2.912785 |
| C |
-0.354070 |
2.579272 |
-1.924603 |
| H |
-0.770852 |
2.922751 |
-2.878280 |
| H |
0.731547 |
2.689182 |
-1.979620 |
| H |
-0.717859 |
3.251662 |
-1.144510 |
| C |
0.764621 |
1.171059 |
1.620876 |
| C |
0.068077 |
0.014984 |
2.120403 |
| C |
0.741144 |
-1.162135 |
1.638054 |
| C |
1.887925 |
-0.735349 |
0.888940 |
| C |
2.858702 |
-1.447031 |
0.139975 |
| H |
2.862189 |
-2.531380 |
0.148037 |
| C |
3.811007 |
-0.750861 |
-0.565297 |
| H |
4.564401 |
-1.290407 |
-1.127711 |
| C |
3.825161 |
0.665715 |
-0.575871 |
| H |
4.589129 |
1.181641 |
-1.146135 |
| C |
2.887124 |
1.391239 |
0.118853 |
| H |
2.912283 |
2.475303 |
0.110744 |
| C |
1.902437 |
0.710332 |
0.878241 |
| C |
0.406377 |
2.599799 |
1.886075 |
| H |
0.830162 |
2.949193 |
2.834499 |
| H |
0.783558 |
3.252816 |
1.095973 |
| H |
-0.676794 |
2.732463 |
1.939163 |
| C |
-1.095169 |
0.033353 |
3.059972 |
| H |
-0.757777 |
0.031669 |
4.103162 |
| H |
-1.711743 |
0.920679 |
2.908130 |
| H |
-1.735841 |
-0.837599 |
2.912962 |
| C |
0.354303 |
-2.579238 |
1.924614 |
| H |
0.771007 |
-2.922688 |
2.878335 |
| H |
-0.731311 |
-2.689244 |
1.979511 |
| H |
0.718236 |
-3.251589 |
1.144556 |
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| Cr1 |
C5 |
2.212478 |
| Cr1 |
C30 |
2.212470 |
| Cr1 |
C39 |
2.212432 |
| Cr1 |
C14 |
2.212427 |
| Cr1 |
C4 |
2.140787 |
| Cr1 |
C27 |
2.140782 |
| Cr1 |
C29 |
2.140776 |
| Cr1 |
C2 |
2.140773 |
| Cr1 |
C28 |
2.121493 |
| Cr1 |
C3 |
2.121493 |
| C2 |
C15 |
1.496653 |
| C2 |
C3 |
1.439172 |
| C2 |
C14 |
1.434716 |
| C3 |
C19 |
1.495417 |
| C3 |
C4 |
1.439196 |
| C4 |
C23 |
1.496643 |
| C4 |
C5 |
1.434718 |
| C5 |
C14 |
1.445793 |
| C5 |
C6 |
1.417693 |
| C6 |
C8 |
1.374389 |
| C6 |
H7 |
1.084384 |
| C8 |
C10 |
1.416687 |
| C8 |
H9 |
1.083985 |
| C10 |
C12 |
1.374387 |
| C10 |
H11 |
1.083988 |
| C12 |
C14 |
1.417713 |
| C12 |
H13 |
1.084385 |
| C15 |
H16 |
1.095982 |
| C15 |
H18 |
1.092557 |
| C15 |
H17 |
1.092226 |
| C19 |
H20 |
1.096393 |
| C19 |
H22 |
1.091162 |
| C19 |
H21 |
1.091130 |
| C23 |
H24 |
1.095986 |
| C23 |
H25 |
1.092553 |
| C23 |
H26 |
1.092243 |
| C27 |
C40 |
1.496652 |
| C27 |
C28 |
1.439170 |
| C27 |
C39 |
1.434713 |
| C28 |
C44 |
1.495416 |
| C28 |
C29 |
1.439197 |
| C29 |
C48 |
1.496644 |
| C29 |
C30 |
1.434721 |
| C30 |
C39 |
1.445793 |
| C30 |
C31 |
1.417691 |
| C31 |
C33 |
1.374389 |
| C31 |
H32 |
1.084385 |
| C33 |
C35 |
1.416686 |
| C33 |
H34 |
1.083984 |
| C35 |
C37 |
1.374387 |
| C35 |
H36 |
1.083987 |
| C37 |
C39 |
1.417714 |
| C37 |
H38 |
1.084386 |
| C40 |
H41 |
1.095983 |
| C40 |
H43 |
1.092555 |
| C40 |
H42 |
1.092226 |
| C44 |
H45 |
1.096395 |
| C44 |
H47 |
1.091160 |
| C44 |
H46 |
1.091131 |
| C48 |
H49 |
1.095985 |
| C48 |
H50 |
1.092553 |
| C48 |
H51 |
1.092242 |
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
-0.00009 |
0.00000 |
-0.00009 |
| y |
-0.00038 |
0.00061 |
0.00022 |
| z |
-0.00001 |
-0.00003 |
-0.00004 |
| μ [Debye] |
|
|
0.00062 |
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) |
