Does anyone know the relationship between subshells of f orbital and the output in gaussian softwaref-3...f0..f3?

Bojidarka B. Ivanova

Mr/Miss/Mrs Lan,

Please find how looks like a gaussian's output of a fast computing of Tb+, the f-AOs are given to a tabulated form:

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Untitled-30

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Symbolic Z-matrix:

Charge = 1 Multiplicity = 1

Tb 0 0. 0. 0.

------------------------------------------------------------------------

Z-MATRIX (ANGSTROMS AND DEGREES)

CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J

------------------------------------------------------------------------

1 1 Tb 0 0.000000 0.000000 0.000000

------------------------------------------------------------------------

Z-Matrix orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 65 0 0.000000 0.000000 0.000000

---------------------------------------------------------------------

...................................................................

------------------------------------------------------

-------------- VARIATIONAL PCM RESULTS -------------

------------------------------------------------------

(a.u.) = -823.248197

(a.u.) = -823.385168

(a.u.) = -823.385158

(a.u.) = -823.240643

(a.u.) = -823.384018

Total free energy in sol.

(with non electrost.terms) (a.u.) = -823.376621

------------------------------------------------------

(Unpol.Solute)-Solvent (kcal/mol) = -85.95

(Polar.Solute)-Solvent (kcal/mol) = -89.97

Solute Polarization (kcal/mol) = 4.74

Total Electrostatic (kcal/mol) = -85.23

------------------------------------------------------

Cavitation energy (kcal/mol) = 4.64

Dispersion energy (kcal/mol) = 0.00

Repulsion energy (kcal/mol) = 0.00

Total non electr. (kcal/mol) = 4.64

------------------------------------------------------

DeltaG (solv) (kcal/mol) = -80.59

------------------------------------------------------

Annihilation of the first spin contaminant:

S**2 before annihilation 2.8687, after 8.1620

..........................................

1 Tb 36.000000

Total atomic charges:

1 Tb 1.000000

Sum of Mulliken charges= 1.00000

Atomic charges with hydrogens summed into heavy atoms:

1 Tb 1.000000

Sum of Mulliken charges= 1.00000

Atomic-Atomic Spin Densities.

1 Tb 0.000000

Total atomic spin densities:

1 Tb 0.000000

Sum of Mulliken spin densities= 0.00000

Isotropic Fermi contact couplings:

1 Tb 42.919275

Electronic spatial extent (au): = 58.4984

Charge= 1.0000 electrons

Dipole moment (Debye):

X= 0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0002

Quadrupole moment (Debye-Ang):

XX= -26.2620 YY= -26.2065 ZZ= -26.2145

XY= 0.0688 XZ= -0.0592 YZ= 0.0720

Octapole moment (Debye-Ang**2):

XXX= 0.0000 YYY= -0.0001 ZZZ= 0.0000 XYY= 0.0000

XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000

YYZ= 0.0000 XYZ= 0.0000

Hexadecapole moment (Debye-Ang**3):

XXXX= -65.8142 YYYY= -65.7421 ZZZZ= -65.7315 XXXY= 0.0323

XXXZ= -0.0327 YYYX= 0.0463 YYYZ= 0.0361 ZZZX= -0.0254

ZZZY= 0.0511 XXYY= -21.9183 XXZZ= -21.9366 YYZZ= -21.9252

XXYZ= 0.0223 YYXZ= -0.0292 ZZXY= 0.0173

N-N= 0.000000000000D+00 E-N=-1.913476209518D+03 KE= 4.553049500644D+02

......................................................................

NAO Atom No lang Type(AO) Occupancy

-------------------------------------------

1 Tb 1 s Cor( 4s) 2.00000

2 Tb 1 s Cor( 5s) 1.99988

3 Tb 1 s Val( 6s) 0.99995

4 Tb 1 s Ryd( 7s) 0.00001

5 Tb 1 s Ryd( 8s) 0.00001

6 Tb 1 s Ryd( 9s) 0.00000

7 Tb 1 s Ryd(10s) 0.00000

8 Tb 1 s Ryd(11s) 0.00000

9 Tb 1 s Ryd(12s) 0.00000

10 Tb 1 px Cor( 4p) 1.99982

11 Tb 1 px Cor( 5p) 1.96258

12 Tb 1 px Ryd( 6p) 0.00623

13 Tb 1 px Ryd( 7p) 0.00017

14 Tb 1 px Ryd( 9p) 0.00000

15 Tb 1 px Ryd( 8p) 0.00000

16 Tb 1 px Ryd(10p) 0.00000

17 Tb 1 px Ryd(11p) 0.00000

18 Tb 1 py Cor( 4p) 1.99991

19 Tb 1 py Cor( 5p) 1.94642

20 Tb 1 py Ryd( 6p) 0.00469

21 Tb 1 py Ryd( 7p) 0.00009

22 Tb 1 py Ryd( 8p) 0.00000

23 Tb 1 py Ryd( 9p) 0.00000

24 Tb 1 py Ryd(10p) 0.00000

25 Tb 1 py Ryd(11p) 0.00000

26 Tb 1 pz Cor( 4p) 1.99993

27 Tb 1 pz Cor( 5p) 1.94646

28 Tb 1 pz Ryd( 6p) 0.00495

29 Tb 1 pz Ryd( 7p) 0.00007

30 Tb 1 pz Ryd( 8p) 0.00000

31 Tb 1 pz Ryd( 9p) 0.00000

32 Tb 1 pz Ryd(10p) 0.00000

33 Tb 1 pz Ryd(11p) 0.00000

34 Tb 1 dxy Cor( 4d) 2.00000

35 Tb 1 dxy Ryd( 5d) 0.00003

36 Tb 1 dxy Ryd( 6d) 0.00000

37 Tb 1 dxy Ryd( 7d) 0.00000

38 Tb 1 dxz Cor( 4d) 2.00000

39 Tb 1 dxz Ryd( 5d) 0.00003

40 Tb 1 dxz Ryd( 6d) 0.00000

41 Tb 1 dxz Ryd( 7d) 0.00000

42 Tb 1 dyz Cor( 4d) 2.00000

43 Tb 1 dyz Ryd( 5d) 0.00005

44 Tb 1 dyz Ryd( 7d) 0.00000

45 Tb 1 dyz Ryd( 6d) 0.00000

46 Tb 1 dx2y2 Cor( 4d) 2.00000

47 Tb 1 dx2y2 Ryd( 5d) 0.00003

48 Tb 1 dx2y2 Ryd( 6d) 0.00000

49 Tb 1 dx2y2 Ryd( 7d) 0.00000

50 Tb 1 dz2 Cor( 4d) 2.00000

51 Tb 1 dz2 Ryd( 5d) 0.00002

52 Tb 1 dz2 Ryd( 7d) 0.00000

53 Tb 1 dz2 Ryd( 6d) 0.00000

54 Tb 1 f(0) Val( 4f) 1.05007

55 Tb 1 f(0) Ryd( 5f) 0.00011

56 Tb 1 f(0) Ryd( 6f) 0.00001

57 Tb 1 f(C1) Val( 4f) 1.70299

58 Tb 1 f(C1) Ryd( 5f) 0.00012

59 Tb 1 f(C1) Ryd( 6f) 0.00001

60 Tb 1 f(S1) Val( 4f) 1.13440

61 Tb 1 f(S1) Ryd( 5f) 0.00006

62 Tb 1 f(S1) Ryd( 6f) 0.00001

63 Tb 1 f(C2) Val( 4f) 1.71983

64 Tb 1 f(C2) Ryd( 5f) 0.00019

65 Tb 1 f(C2) Ryd( 6f) 0.00001

66 Tb 1 f(S2) Val( 4f) 0.94293

67 Tb 1 f(S2) Ryd( 5f) 0.00011

68 Tb 1 f(S2) Ryd( 6f) 0.00001

69 Tb 1 f(C3) Val( 4f) 1.25256

70 Tb 1 f(C3) Ryd( 5f) 0.00013

71 Tb 1 f(C3) Ryd( 6f) 0.00001

72 Tb 1 f(S3) Val( 4f) 1.32506

73 Tb 1 f(S3) Ryd( 5f) 0.00005

74 Tb 1 f(S3) Ryd( 6f) 0.00001

[ 28 electrons found in the effective core potential]

...........................................................

Atom No Natural Electron Configuration

----------------------------------------------------------------------------

Tb 1 [core]6s( 1.00)4f( 9.13)6p( 0.02)

***************************************************

******* Alpha spin orbitals *******

***************************************************

.................................................................

NAO Atom No lang Type(AO) Occupancy Energy

---------------------------------------------------------

1 Tb 1 s Cor( 4s) 1.00000 -13.72969

2 Tb 1 s Val( 5s) 0.99991 -1.85467

3 Tb 1 s Cor( 6s) 0.99995 -0.12771

4 Tb 1 s Ryd( 8s) 0.00000 5.27614

5 Tb 1 s Ryd( 9s) 0.00000 9.99183

6 Tb 1 s Ryd(10s) 0.00000 109.64266

7 Tb 1 s Ryd( 7s) 0.00000 0.99521

8 Tb 1 s Ryd(11s) 0.00000 139.92994

9 Tb 1 s Ryd(12s) 0.00000 248.89615

10 Tb 1 px Cor( 5p) 0.99988 -2.73178

11 Tb 1 px Cor( 4p) 0.96827 -7.98110

12 Tb 1 px Ryd(11p) 0.00193 45.96643

13 Tb 1 px Ryd( 6p) 0.00010 0.39083

14 Tb 1 px Ryd( 7p) 0.00000 0.61869

15 Tb 1 px Ryd( 8p) 0.00000 2.17378

16 Tb 1 px Ryd( 9p) 0.00000 3.97631

17 Tb 1 px Ryd(10p) 0.00000 4.18312

18 Tb 1 py Cor( 5p) 0.99996 -2.75226

19 Tb 1 py Cor( 4p) 0.98157 -8.02606

20 Tb 1 py Ryd(11p) 0.00313 45.92526

21 Tb 1 py Ryd( 6p) 0.00004 0.38465

22 Tb 1 py Ryd( 7p) 0.00000 0.61693

23 Tb 1 py Ryd( 8p) 0.00000 2.16788

24 Tb 1 py Ryd( 9p) 0.00000 3.96473

25 Tb 1 py Ryd(10p) 0.00000 4.18046

26 Tb 1 pz Cor( 5p) 0.99995 -2.75546

27 Tb 1 pz Cor( 4p) 0.95770 -8.00727

28 Tb 1 pz Ryd(11p) 0.00105 45.91900

29 Tb 1 pz Ryd( 6p) 0.00004 0.38542

30 Tb 1 pz Ryd( 7p) 0.00000 0.61704

31 Tb 1 pz Ryd( 8p) 0.00000 2.16798

32 Tb 1 pz Ryd( 9p) 0.00000 3.97628

33 Tb 1 pz Ryd(10p) 0.00000 4.17238

34 Tb 1 dxy Cor( 4d) 1.00000 -5.13467

35 Tb 1 dxy Ryd( 5d) 0.00000 0.71592

36 Tb 1 dxy Ryd( 7d) 0.00000 5.75038

37 Tb 1 dxy Ryd( 6d) 0.00000 1.72913

38 Tb 1 dxz Cor( 4d) 1.00000 -5.14135

39 Tb 1 dxz Ryd( 5d) 0.00003 0.71446

40 Tb 1 dxz Ryd( 7d) 0.00000 5.74904

41 Tb 1 dxz Ryd( 6d) 0.00000 1.72907

42 Tb 1 dyz Cor( 4d) 1.00000 -5.18819

43 Tb 1 dyz Ryd( 5d) 0.00005 0.69673

44 Tb 1 dyz Ryd( 7d) 0.00000 5.72846

45 Tb 1 dyz Ryd( 6d) 0.00000 1.72612

46 Tb 1 dx2y2 Cor( 4d) 1.00000 -5.13539

47 Tb 1 dx2y2 Ryd( 5d) 0.00003 0.71592

48 Tb 1 dx2y2 Ryd( 7d) 0.00000 5.75040

49 Tb 1 dx2y2 Ryd( 6d) 0.00000 1.72911

50 Tb 1 dz2 Cor( 4d) 1.00000 -5.16282

51 Tb 1 dz2 Ryd( 5d) 0.00002 0.70576

52 Tb 1 dz2 Ryd( 7d) 0.00000 5.73897

53 Tb 1 dz2 Ryd( 6d) 0.00000 1.72765

54 Tb 1 f(0) Val( 4f) 0.25157 -0.22527

55 Tb 1 f(0) Ryd( 5f) 0.00004 1.30190

56 Tb 1 f(0) Ryd( 6f) 0.00000 2.22372

57 Tb 1 f(C1) Val( 4f) 0.82392 -0.23459

58 Tb 1 f(C1) Ryd( 5f) 0.00009 1.13246

59 Tb 1 f(C1) Ryd( 6f) 0.00001 2.27860

60 Tb 1 f(S1) Val( 4f) 0.98164 -0.30194

61 Tb 1 f(S1) Ryd( 5f) 0.00005 1.12025

62 Tb 1 f(S1) Ryd( 6f) 0.00001 2.27013

63 Tb 1 f(C2) Val( 4f) 0.75097 -0.11959

64 Tb 1 f(C2) Ryd( 5f) 0.00011 1.04851

65 Tb 1 f(C2) Ryd( 6f) 0.00000 2.32159

66 Tb 1 f(S2) Val( 4f) 0.40190 -0.04090

67 Tb 1 f(S2) Ryd( 5f) 0.00003 1.05710

68 Tb 1 f(S2) Ryd( 6f) 0.00001 2.32626

69 Tb 1 f(C3) Val( 4f) 0.29776 -0.14662

70 Tb 1 f(C3) Ryd( 5f) 0.00004 1.21197

71 Tb 1 f(C3) Ryd( 6f) 0.00001 2.26422

72 Tb 1 f(S3) Val( 4f) 0.57819 -0.22297

73 Tb 1 f(S3) Ryd( 5f) 0.00002 1.19864

74 Tb 1 f(S3) Ryd( 6f) 0.00000 2.25589

......................................................................

Natural Population

--------------------------------------------------------

Effective Core 14.00000

Core 12.90729 ( 99.2868% of 13)

Valence 5.08587 (101.7173% of 5)

Natural Minimal Basis 31.99316 ( 99.9786% of 32)

Natural Rydberg Basis 0.00684 ( 0.0214% of 32)

--------------------------------------------------------

Atom No Natural Electron Configuration

----------------------------------------------------------------------------

Tb 1 [core]4f( 4.09)

...............................................................................

***************************************************

******* Beta spin orbitals *******

***************************************************

NATURAL POPULATIONS: Natural atomic orbital occupancies

NAO Atom No lang Type(AO) Occupancy Energy

---------------------------------------------------------

1 Tb 1 s Cor( 4s) 1.00000 -13.77225

2 Tb 1 s Cor( 5s) 0.99996 -1.86651

3 Tb 1 s Ryd( 6s) 0.00000 -0.05647

4 Tb 1 s Val( 8s) 0.00000 5.41694

5 Tb 1 s Ryd( 9s) 0.00000 10.01564

6 Tb 1 s Ryd(10s) 0.00000 109.59033

7 Tb 1 s Ryd( 7s) 0.00000 1.02380

8 Tb 1 s Ryd(11s) 0.00000 139.97847

9 Tb 1 s Ryd(12s) 0.00000 248.96425

10 Tb 1 px Cor( 5p) 0.99993 -2.77328

11 Tb 1 px Cor( 4p) 0.99431 -8.07000

12 Tb 1 px Ryd(11p) 0.00430 45.86610

13 Tb 1 px Ryd( 6p) 0.00007 0.40406

14 Tb 1 px Ryd( 7p) 0.00000 0.65095

15 Tb 1 px Ryd( 8p) 0.00000 2.18299

16 Tb 1 px Ryd( 9p) 0.00000 3.96383

17 Tb 1 px Ryd(10p) 0.00000 4.20237

18 Tb 1 py Cor( 5p) 0.99995 -2.76491

19 Tb 1 py Cor( 4p) 0.96485 -8.04562

20 Tb 1 py Ryd(11p) 0.00157 45.89358

21 Tb 1 py Ryd( 6p) 0.00004 0.40738

22 Tb 1 py Ryd( 7p) 0.00000 0.65202

23 Tb 1 py Ryd( 8p) 0.00000 2.18772

24 Tb 1 py Ryd( 9p) 0.00000 3.96909

25 Tb 1 py Ryd(10p) 0.00000 4.20329

26 Tb 1 pz Cor( 5p) 0.99997 -2.75939

27 Tb 1 pz Cor( 4p) 0.98876 -8.02397

28 Tb 1 pz Ryd(11p) 0.00390 45.90559

29 Tb 1 pz Ryd( 6p) 0.00003 0.40904

30 Tb 1 pz Ryd( 7p) 0.00000 0.65260

31 Tb 1 pz Ryd( 8p) 0.00000 2.18290

32 Tb 1 pz Ryd( 9p) 0.00000 3.98193

33 Tb 1 pz Ryd(10p) 0.00000 4.19620

34 Tb 1 dxy Cor( 4d) 1.00000 -5.21883

35 Tb 1 dxy Ryd( 5d) 0.00002 0.68765

36 Tb 1 dxy Ryd( 7d) 0.00000 5.71584

37 Tb 1 dxy Ryd( 6d) 0.00000 1.74467

38 Tb 1 dxz Cor( 4d) 1.00000 -5.20620

39 Tb 1 dxz Ryd( 5d) 0.00000 0.69286

40 Tb 1 dxz Ryd( 7d) 0.00000 5.72209

41 Tb 1 dxz Ryd( 6d) 0.00000 1.74557

42 Tb 1 dyz Cor( 4d) 1.00000 -5.17214

43 Tb 1 dyz Ryd( 5d) 0.00000 0.70380

44 Tb 1 dyz Ryd( 7d) 0.00000 5.73426

45 Tb 1 dyz Ryd( 6d) 0.00000 1.74718

46 Tb 1 dx2y2 Cor( 4d) 1.00000 -5.21685

47 Tb 1 dx2y2 Ryd( 5d) 0.00000 0.68867

48 Tb 1 dx2y2 Ryd( 7d) 0.00000 5.71713

49 Tb 1 dx2y2 Ryd( 6d) 0.00000 1.74482

50 Tb 1 dz2 Cor( 4d) 1.00000 -5.19819

51 Tb 1 dz2 Ryd( 5d) 0.00001 0.69377

52 Tb 1 dz2 Ryd( 7d) 0.00000 5.72219

53 Tb 1 dz2 Ryd( 6d) 0.00000 1.74548

54 Tb 1 f(0) Val( 4f) 0.79850 -0.42173

55 Tb 1 f(0) Ryd( 5f) 0.00007 1.28327

56 Tb 1 f(0) Ryd( 6f) 0.00001 2.22572

57 Tb 1 f(C1) Val( 4f) 0.87907 -0.25795

58 Tb 1 f(C1) Ryd( 5f) 0.00003 1.13879

59 Tb 1 f(C1) Ryd( 6f) 0.00000 2.29049

60 Tb 1 f(S1) Val( 4f) 0.15276 -0.06544

61 Tb 1 f(S1) Ryd( 5f) 0.00001 1.16289

62 Tb 1 f(S1) Ryd( 6f) 0.00000 2.30401

63 Tb 1 f(C2) Val( 4f) 0.96886 -0.21462

64 Tb 1 f(C2) Ryd( 5f) 0.00008 1.04334

65 Tb 1 f(C2) Ryd( 6f) 0.00000 2.32285

66 Tb 1 f(S2) Val( 4f) 0.54104 -0.10998

67 Tb 1 f(S2) Ryd( 5f) 0.00008 1.05584

68 Tb 1 f(S2) Ryd( 6f) 0.00000 2.33031

69 Tb 1 f(C3) Val( 4f) 0.95480 -0.35606

70 Tb 1 f(C3) Ryd( 5f) 0.00009 1.19079

71 Tb 1 f(C3) Ryd( 6f) 0.00000 2.26109

72 Tb 1 f(S3) Val( 4f) 0.74687 -0.29138

73 Tb 1 f(S3) Ryd( 5f) 0.00002 1.20146

74 Tb 1 f(S3) Ryd( 6f) 0.00001 2.26777

[ 14 electrons found in the effective core potential]

WARNING: 3 low occupancy (

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