JOB |
Atomic coordinates [Å]
| 45 |
|
|
|
| /CASSCF_NEVPT2/LS/ECLIPSED Cr(4,7-Me_ind)2_EC_ls |
|
|
|
| Cr |
0.540488 |
0.544083 |
0.394428 |
| C |
-0.545868 |
0.147550 |
2.169716 |
| C |
0.783206 |
0.580167 |
2.492132 |
| C |
1.703909 |
-0.372120 |
1.954665 |
| C |
0.956509 |
-1.425964 |
1.342303 |
| C |
1.374043 |
-2.570764 |
0.604637 |
| C |
0.391289 |
-3.331183 |
0.019896 |
| H |
0.674666 |
-4.208687 |
-0.552502 |
| C |
-0.985295 |
-3.012784 |
0.136139 |
| H |
-1.710161 |
-3.652876 |
-0.355699 |
| C |
-1.430263 |
-1.922960 |
0.844327 |
| C |
-0.445592 |
-1.103536 |
1.466409 |
| C |
-0.242737 |
2.286247 |
-0.595161 |
| C |
1.167426 |
2.401552 |
-0.391369 |
| C |
1.810396 |
1.336305 |
-1.105053 |
| C |
0.792460 |
0.584804 |
-1.789961 |
| C |
0.854103 |
-0.610307 |
-2.562063 |
| C |
-0.337455 |
-1.148320 |
-2.983889 |
| H |
-0.324847 |
-2.062255 |
-3.568367 |
| C |
-1.588097 |
-0.554260 |
-2.679269 |
| H |
-2.491970 |
-1.030179 |
-3.045980 |
| C |
-1.694447 |
0.597748 |
-1.939340 |
| C |
-0.482650 |
1.185298 |
-1.475251 |
| H |
-1.460180 |
0.650794 |
2.443762 |
| H |
-0.995735 |
2.927960 |
-0.163751 |
| H |
2.779912 |
-0.308326 |
2.010170 |
| H |
2.873298 |
1.156522 |
-1.152755 |
| C |
2.830672 |
-2.915931 |
0.518311 |
| H |
3.228965 |
-3.181234 |
1.503357 |
| H |
2.996135 |
-3.758079 |
-0.155303 |
| H |
3.418916 |
-2.065343 |
0.158455 |
| C |
2.179179 |
-1.227983 |
-2.890116 |
| H |
2.050493 |
-2.156128 |
-3.448723 |
| H |
2.793294 |
-0.547098 |
-3.488622 |
| H |
2.741309 |
-1.451839 |
-1.979283 |
| C |
-3.008716 |
1.253586 |
-1.637675 |
| H |
-3.079857 |
2.230954 |
-2.126554 |
| H |
-3.842678 |
0.638863 |
-1.979686 |
| H |
-3.127047 |
1.428493 |
-0.563164 |
| C |
-2.884281 |
-1.588191 |
0.980894 |
| H |
-3.500918 |
-2.280645 |
0.406174 |
| H |
-3.201094 |
-1.631402 |
2.028171 |
| H |
-3.085995 |
-0.573939 |
0.625575 |
| H |
1.662607 |
3.174867 |
0.174937 |
| H |
1.043207 |
1.454892 |
3.067608 |
| Atom |
|
x |
y |
z |
BASIS SET |
| TYPE |
(Primitive) / [Contracted] |
Bond distances
| Atom1 |
Atom2 |
Distance |
| Cr1 |
C23 |
2.225684 |
| Cr1 |
C5 |
2.225450 |
| Cr1 |
C16 |
2.199251 |
| Cr1 |
C12 |
2.199124 |
| Cr1 |
C13 |
2.151247 |
| Cr1 |
C4 |
2.151120 |
| Cr1 |
C2 |
2.118739 |
| Cr1 |
C15 |
2.118661 |
| Cr1 |
C14 |
2.112041 |
| Cr1 |
C3 |
2.112008 |
| C2 |
C12 |
1.438719 |
| C2 |
C3 |
1.434415 |
| C2 |
H24 |
1.079038 |
| C3 |
C4 |
1.429481 |
| C3 |
H45 |
1.078850 |
| C4 |
C5 |
1.429749 |
| C4 |
H26 |
1.079321 |
| C5 |
C12 |
1.444039 |
| C5 |
C6 |
1.424448 |
| C6 |
C28 |
1.499453 |
| C6 |
C7 |
1.373304 |
| C7 |
C9 |
1.417700 |
| C7 |
H8 |
1.085336 |
| C9 |
C11 |
1.373770 |
| C9 |
H10 |
1.084921 |
| C11 |
C40 |
1.498295 |
| C11 |
C12 |
1.424085 |
| C13 |
C23 |
1.429757 |
| C13 |
C14 |
1.429471 |
| C13 |
H25 |
1.079313 |
| C14 |
C15 |
1.434401 |
| C14 |
H44 |
1.078853 |
| C15 |
C16 |
1.438766 |
| C15 |
H27 |
1.079054 |
| C16 |
C23 |
1.444140 |
| C16 |
C17 |
1.424160 |
| C17 |
C32 |
1.498322 |
| C17 |
C18 |
1.373756 |
| C18 |
C20 |
1.417676 |
| C18 |
H19 |
1.084920 |
| C20 |
C22 |
1.373291 |
| C20 |
H21 |
1.085340 |
| C22 |
C36 |
1.499476 |
| C22 |
C23 |
1.424446 |
| C28 |
H29 |
1.095143 |
| C28 |
H31 |
1.095001 |
| C28 |
H30 |
1.091030 |
| C32 |
H34 |
1.094966 |
| C32 |
H35 |
1.093489 |
| C32 |
H33 |
1.090896 |
| C36 |
H37 |
1.095131 |
| C36 |
H39 |
1.095066 |
| C36 |
H38 |
1.091031 |
| C40 |
H42 |
1.095001 |
| C40 |
H43 |
1.093457 |
| C40 |
H41 |
1.090888 |
Electrostatic moments
Charge
Dipole moment
|
NUC |
ELEC |
TOTAL |
| x |
-4.63621 |
4.69902 |
0.06281 |
| y |
-10.13311 |
10.27539 |
0.14228 |
| z |
-7.00792 |
7.10305 |
0.09513 |
| μ [Debye] |
|
|
0.46340 |
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) |
