2826 lines
179 KiB
Plaintext
2826 lines
179 KiB
Plaintext
Entering Gaussian System, Link 0=g09
|
|
Input=LiF.inp
|
|
Output=LiF.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192880.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192881.
|
|
|
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
|
Gaussian, Inc. All Rights Reserved.
|
|
|
|
This is part of the Gaussian(R) 09 program. It is based on
|
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
|
Carnegie Mellon University). Gaussian is a federally registered
|
|
trademark of Gaussian, Inc.
|
|
|
|
This software contains proprietary and confidential information,
|
|
including trade secrets, belonging to Gaussian, Inc.
|
|
|
|
This software is provided under written license and may be
|
|
used, copied, transmitted, or stored only in accord with that
|
|
written license.
|
|
|
|
The following legend is applicable only to US Government
|
|
contracts under FAR:
|
|
|
|
RESTRICTED RIGHTS LEGEND
|
|
|
|
Use, reproduction and disclosure by the US Government is
|
|
subject to restrictions as set forth in subparagraphs (a)
|
|
and (c) of the Commercial Computer Software - Restricted
|
|
Rights clause in FAR 52.227-19.
|
|
|
|
Gaussian, Inc.
|
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
|
|
|
|
|
---------------------------------------------------------------
|
|
Warning -- This program may not be used in any manner that
|
|
competes with the business of Gaussian, Inc. or will provide
|
|
assistance to any competitor of Gaussian, Inc. The licensee
|
|
of this program is prohibited from giving any competitor of
|
|
Gaussian, Inc. access to this program. By using this program,
|
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
|
business of creating and licensing software in the field of
|
|
computational chemistry and represents and warrants to the
|
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
|
it will not use this program in any manner prohibited above.
|
|
---------------------------------------------------------------
|
|
|
|
|
|
Cite this work as:
|
|
Gaussian 09, Revision D.01,
|
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
|
|
|
******************************************
|
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
|
27-Mar-2019
|
|
******************************************
|
|
-------------------------------------
|
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
|
-------------------------------------
|
|
1/38=1/1;
|
|
2/12=2,17=6,18=5,40=1/2;
|
|
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
|
4//1;
|
|
5/5=2,38=5/2;
|
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
|
9/5=7,14=2/13;
|
|
6/7=3/1;
|
|
99/5=1,9=1/99;
|
|
Leave Link 1 at Wed Mar 27 03:51:47 2019, MaxMem= 0 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
|
G2
|
|
--
|
|
Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 1
|
|
Li
|
|
F 1 LiF
|
|
Variables:
|
|
LiF 1.5636
|
|
|
|
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
|
|
NMic= 0 NMicF= 0.
|
|
Isotopes and Nuclear Properties:
|
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
|
in nuclear magnetons)
|
|
|
|
Atom 1 2
|
|
IAtWgt= 7 19
|
|
AtmWgt= 7.0160045 18.9984033
|
|
NucSpn= 3 1
|
|
AtZEff= 0.0000000 0.0000000
|
|
NQMom= -4.0100000 0.0000000
|
|
NMagM= 3.2564240 2.6288670
|
|
AtZNuc= 3.0000000 9.0000000
|
|
Leave Link 101 at Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
|
Input orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 3 0 0.000000 0.000000 0.000000
|
|
2 9 0 0.000000 0.000000 1.563596
|
|
---------------------------------------------------------------------
|
|
Stoichiometry FLi
|
|
Framework group C*V[C*(LiF)]
|
|
Deg. of freedom 1
|
|
Full point group C*V NOp 4
|
|
Largest Abelian subgroup C2V NOp 4
|
|
Largest concise Abelian subgroup C1 NOp 1
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 3 0 0.000000 0.000000 -1.172697
|
|
2 9 0 0.000000 0.000000 0.390899
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578
|
|
Leave Link 202 at Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: CC-pVTZ (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 6 primitive shells out of 54 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 -2.216075670803
|
|
0.5988000000D+04 0.1746665620D-03
|
|
0.8989000000D+03 0.1348687098D-02
|
|
0.2059000000D+03 0.6961571010D-02
|
|
0.5924000000D+02 0.2742024687D-01
|
|
0.1987000000D+02 0.8698793269D-01
|
|
0.7406000000D+01 0.2118377189D+00
|
|
0.2930000000D+01 0.3948138846D+00
|
|
0.1189000000D+01 0.4034615581D+00
|
|
Atom Li1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.216075670803
|
|
0.2059000000D+03 0.6657355503D-04
|
|
0.5924000000D+02 -0.3177819442D-03
|
|
0.1987000000D+02 -0.8127802512D-03
|
|
0.7406000000D+01 -0.1693763873D-01
|
|
0.2930000000D+01 -0.5309571794D-01
|
|
0.1189000000D+01 -0.3079847608D+00
|
|
0.4798000000D+00 -0.6765232842D+00
|
|
Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.216075670803
|
|
0.7509000000D-01 0.1000000000D+01
|
|
Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.216075670803
|
|
0.2832000000D-01 0.1000000000D+01
|
|
Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.216075670803
|
|
0.3266000000D+01 0.3554468856D-01
|
|
0.6511000000D+00 0.1957964548D+00
|
|
0.1696000000D+00 0.8639954123D+00
|
|
Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.216075670803
|
|
0.5578000000D-01 0.1000000000D+01
|
|
Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.216075670803
|
|
0.2050000000D-01 0.1000000000D+01
|
|
Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.216075670803
|
|
0.1874000000D+00 0.1000000000D+01
|
|
Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.216075670803
|
|
0.8010000000D-01 0.1000000000D+01
|
|
Atom Li1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -2.216075670803
|
|
0.1829000000D+00 0.1000000000D+01
|
|
Atom F2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 0.738691890268
|
|
0.1950000000D+05 0.5190024441D-03
|
|
0.2923000000D+04 0.4015781354D-02
|
|
0.6645000000D+03 0.2067746110D-01
|
|
0.1875000000D+03 0.8086901703D-01
|
|
0.6062000000D+02 0.2358075463D+00
|
|
0.2142000000D+02 0.4425823060D+00
|
|
0.7950000000D+01 0.3569628672D+00
|
|
Atom F2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 0.738691890268
|
|
0.6645000000D+03 -0.3735980873D-04
|
|
0.1875000000D+03 -0.1277472297D-02
|
|
0.6062000000D+02 -0.1082201399D-01
|
|
0.2142000000D+02 -0.7004820894D-01
|
|
0.7950000000D+01 -0.1697466078D+00
|
|
0.8815000000D+00 0.1073026608D+01
|
|
Atom F2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 0.738691890268
|
|
0.2257000000D+01 0.1000000000D+01
|
|
Atom F2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 0.738691890268
|
|
0.3041000000D+00 0.1000000000D+01
|
|
Atom F2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 0.738691890268
|
|
0.4388000000D+02 0.4190462069D-01
|
|
0.9926000000D+01 0.2626978417D+00
|
|
0.2930000000D+01 0.7977593735D+00
|
|
Atom F2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 0.738691890268
|
|
0.9132000000D+00 0.1000000000D+01
|
|
Atom F2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 0.738691890268
|
|
0.2672000000D+00 0.1000000000D+01
|
|
Atom F2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 0.738691890268
|
|
0.3107000000D+01 0.1000000000D+01
|
|
Atom F2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 0.738691890268
|
|
0.8550000000D+00 0.1000000000D+01
|
|
Atom F2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 0.738691890268
|
|
0.1917000000D+01 0.1000000000D+01
|
|
There are 32 symmetry adapted cartesian basis functions of A1 symmetry.
|
|
There are 6 symmetry adapted cartesian basis functions of A2 symmetry.
|
|
There are 16 symmetry adapted cartesian basis functions of B1 symmetry.
|
|
There are 16 symmetry adapted cartesian basis functions of B2 symmetry.
|
|
There are 26 symmetry adapted basis functions of A1 symmetry.
|
|
There are 6 symmetry adapted basis functions of A2 symmetry.
|
|
There are 14 symmetry adapted basis functions of B1 symmetry.
|
|
There are 14 symmetry adapted basis functions of B2 symmetry.
|
|
60 basis functions, 106 primitive gaussians, 70 cartesian basis functions
|
|
6 alpha electrons 6 beta electrons
|
|
nuclear repulsion energy 9.1377746107 Hartrees.
|
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
|
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Wed Mar 27 03:51:48 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
NBasis= 60 RedAO= T EigKep= 2.25D-02 NBF= 26 6 14 14
|
|
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 14 14
|
|
Leave Link 302 at Wed Mar 27 03:51:48 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Wed Mar 27 03:51:48 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 2.05D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -107.017840614433
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI)
|
|
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
|
|
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
|
|
(PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI)
|
|
(PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA)
|
|
(PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
|
|
(DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (SG) (PI)
|
|
(PI) (SG)
|
|
The electronic state of the initial guess is 1-SG.
|
|
Leave Link 401 at Wed Mar 27 03:51:48 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3681531.
|
|
IVT= 34246 IEndB= 34246 NGot= 33554432 MDV= 32648561
|
|
LenX= 32648561 LenY= 32643220
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -106.894453313541
|
|
DIIS: error= 5.67D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -106.894453313541 IErMin= 1 ErrMin= 5.67D-02
|
|
ErrMax= 5.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-01 BMatP= 2.15D-01
|
|
IDIUse=3 WtCom= 4.33D-01 WtEn= 5.67D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.320 Goal= None Shift= 0.000
|
|
GapD= 0.320 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=3.85D-03 MaxDP=4.69D-02 OVMax= 1.31D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -106.939581596439 Delta-E= -0.045128282898 Rises=F Damp=T
|
|
DIIS: error= 2.42D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -106.939581596439 IErMin= 2 ErrMin= 2.42D-02
|
|
ErrMax= 2.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-02 BMatP= 2.15D-01
|
|
IDIUse=3 WtCom= 7.58D-01 WtEn= 2.42D-01
|
|
Coeff-Com: -0.271D+00 0.127D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.205D+00 0.121D+01
|
|
Gap= 0.478 Goal= None Shift= 0.000
|
|
RMSDP=7.60D-04 MaxDP=1.77D-02 DE=-4.51D-02 OVMax= 5.91D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -106.979872226326 Delta-E= -0.040290629887 Rises=F Damp=F
|
|
DIIS: error= 3.22D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -106.979872226326 IErMin= 3 ErrMin= 3.22D-03
|
|
ErrMax= 3.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-04 BMatP= 2.81D-02
|
|
IDIUse=3 WtCom= 9.68D-01 WtEn= 3.22D-02
|
|
Coeff-Com: -0.595D-01 0.681D-01 0.991D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.575D-01 0.659D-01 0.992D+00
|
|
Gap= 0.470 Goal= None Shift= 0.000
|
|
RMSDP=1.32D-04 MaxDP=1.69D-03 DE=-4.03D-02 OVMax= 4.48D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -106.980117304269 Delta-E= -0.000245077942 Rises=F Damp=F
|
|
DIIS: error= 2.72D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -106.980117304269 IErMin= 4 ErrMin= 2.72D-04
|
|
ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 4.39D-04
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03
|
|
Coeff-Com: 0.147D-01-0.217D-01-0.190D+00 0.120D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.147D-01-0.216D-01-0.189D+00 0.120D+01
|
|
Gap= 0.470 Goal= None Shift= 0.000
|
|
RMSDP=2.31D-05 MaxDP=3.51D-04 DE=-2.45D-04 OVMax= 9.47D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -106.980120200784 Delta-E= -0.000002896515 Rises=F Damp=F
|
|
DIIS: error= 6.20D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -106.980120200784 IErMin= 5 ErrMin= 6.20D-05
|
|
ErrMax= 6.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-08 BMatP= 2.26D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.132D-02-0.160D-02-0.163D-01-0.677D-01 0.108D+01
|
|
Coeff: 0.132D-02-0.160D-02-0.163D-01-0.677D-01 0.108D+01
|
|
Gap= 0.470 Goal= None Shift= 0.000
|
|
RMSDP=5.92D-06 MaxDP=7.95D-05 DE=-2.90D-06 OVMax= 2.80D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -106.980120365701 Delta-E= -0.000000164917 Rises=F Damp=F
|
|
DIIS: error= 1.59D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -106.980120365701 IErMin= 6 ErrMin= 1.59D-05
|
|
ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-09 BMatP= 9.21D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.809D-03 0.113D-02 0.108D-01-0.303D-01-0.325D+00 0.134D+01
|
|
Coeff: -0.809D-03 0.113D-02 0.108D-01-0.303D-01-0.325D+00 0.134D+01
|
|
Gap= 0.470 Goal= None Shift= 0.000
|
|
RMSDP=2.35D-06 MaxDP=3.13D-05 DE=-1.65D-07 OVMax= 1.10D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -106.980120380310 Delta-E= -0.000000014609 Rises=F Damp=F
|
|
DIIS: error= 1.35D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -106.980120380310 IErMin= 7 ErrMin= 1.35D-06
|
|
ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-11 BMatP= 4.80D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.117D-03-0.159D-03-0.190D-02 0.872D-02 0.291D-01-0.237D+00
|
|
Coeff-Com: 0.120D+01
|
|
Coeff: 0.117D-03-0.159D-03-0.190D-02 0.872D-02 0.291D-01-0.237D+00
|
|
Coeff: 0.120D+01
|
|
Gap= 0.470 Goal= None Shift= 0.000
|
|
RMSDP=2.23D-07 MaxDP=3.14D-06 DE=-1.46D-08 OVMax= 1.02D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -106.980120380465 Delta-E= -0.000000000154 Rises=F Damp=F
|
|
DIIS: error= 1.22D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -106.980120380465 IErMin= 8 ErrMin= 1.22D-07
|
|
ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-13 BMatP= 7.88D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.595D-05 0.775D-05 0.137D-03-0.720D-03-0.105D-02 0.160D-01
|
|
Coeff-Com: -0.149D+00 0.114D+01
|
|
Coeff: -0.595D-05 0.775D-05 0.137D-03-0.720D-03-0.105D-02 0.160D-01
|
|
Coeff: -0.149D+00 0.114D+01
|
|
Gap= 0.470 Goal= None Shift= 0.000
|
|
RMSDP=1.84D-08 MaxDP=3.21D-07 DE=-1.54D-10 OVMax= 6.52D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -106.980120380465 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 6.90D-09 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -106.980120380465 IErMin= 9 ErrMin= 6.90D-09
|
|
ErrMax= 6.90D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-15 BMatP= 3.58D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.393D-06-0.453D-06-0.145D-04 0.818D-04 0.109D-04-0.150D-02
|
|
Coeff-Com: 0.206D-01-0.207D+00 0.119D+01
|
|
Coeff: 0.393D-06-0.453D-06-0.145D-04 0.818D-04 0.109D-04-0.150D-02
|
|
Coeff: 0.206D-01-0.207D+00 0.119D+01
|
|
Gap= 0.470 Goal= None Shift= 0.000
|
|
RMSDP=2.00D-09 MaxDP=3.44D-08 DE=-5.97D-13 OVMax= 4.32D-08
|
|
|
|
SCF Done: E(ROHF) = -106.980120380 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.20D-08 -V/T= 2.0003
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.069452044646D+02 PE=-2.764387120704D+02 EE= 5.337561261471D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Wed Mar 27 03:51:49 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 2.05D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 8.21D-04
|
|
Largest core mixing into a valence orbital is 2.47D-04
|
|
Largest valence mixing into a core orbital is 8.21D-04
|
|
Largest core mixing into a valence orbital is 2.47D-04
|
|
Range of M.O.s used for correlation: 3 60
|
|
NBasis= 60 NAE= 6 NBE= 6 NFC= 2 NFV= 0
|
|
NROrb= 58 NOA= 4 NOB= 4 NVA= 54 NVB= 54
|
|
Singles contribution to E2= -0.1572752794D-15
|
|
Leave Link 801 at Wed Mar 27 03:51:49 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 4 LenV= 33261317
|
|
LASXX= 93557 LTotXX= 93557 LenRXX= 93557
|
|
LTotAB= 100125 MaxLAS= 576520 LenRXY= 576520
|
|
NonZer= 615496 LenScr= 1441792 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 2111869
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 4 LenV= 33261317
|
|
LASXX= 93557 LTotXX= 93557 LenRXX= 576520
|
|
LTotAB= 86707 MaxLAS= 576520 LenRXY= 86707
|
|
NonZer= 615496 LenScr= 1441792 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 2105019
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.7800621784D-02 E2= -0.3692082973D-01
|
|
alpha-beta T2 = 0.4026569363D-01 E2= -0.2049122814D+00
|
|
beta-beta T2 = 0.7800621784D-02 E2= -0.3692082973D-01
|
|
ANorm= 0.1027553861D+01
|
|
E2 = -0.2787539409D+00 EUMP2 = -0.10725887432132D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.10698012038D+03 E(PMP2)= -0.10725887432D+03
|
|
Leave Link 804 at Wed Mar 27 03:51:51 2019, MaxMem= 33554432 cpu: 1.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3622503.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
MP4(R+Q)= -0.44042051D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.2939001D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2763253238
|
|
E3= 0.68541672D-02 EROMP3= -0.10725202015D+03
|
|
E4(SDQ)= -0.54269262D-02 ROMP4(SDQ)= -0.10725744708D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.27630398 E(Corr)= -107.25642436
|
|
NORM(A)= 0.10269288D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.8375755D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2750023950
|
|
DE(Corr)= -0.26926148 E(CORR)= -107.24938186 Delta= 7.04D-03
|
|
NORM(A)= 0.10263704D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.4197066D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2757870813
|
|
DE(Corr)= -0.27049342 E(CORR)= -107.25061380 Delta=-1.23D-03
|
|
NORM(A)= 0.10267193D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.1318484D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2750422323
|
|
DE(Corr)= -0.27168178 E(CORR)= -107.25180216 Delta=-1.19D-03
|
|
NORM(A)= 0.10317072D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.3923972D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2759067160
|
|
DE(Corr)= -0.28038438 E(CORR)= -107.26050476 Delta=-8.70D-03
|
|
NORM(A)= 0.10283311D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.1186993D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2757709636
|
|
DE(Corr)= -0.27541920 E(CORR)= -107.25553958 Delta= 4.97D-03
|
|
NORM(A)= 0.10285490D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.5073867D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2757510579
|
|
DE(Corr)= -0.27575064 E(CORR)= -107.25587102 Delta=-3.31D-04
|
|
NORM(A)= 0.10285709D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 6.6453712D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2757546213
|
|
DE(Corr)= -0.27575824 E(CORR)= -107.25587862 Delta=-7.60D-06
|
|
NORM(A)= 0.10285768D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.7266959D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2757545398
|
|
DE(Corr)= -0.27575402 E(CORR)= -107.25587440 Delta= 4.22D-06
|
|
NORM(A)= 0.10285804D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.3764984D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2757540610
|
|
DE(Corr)= -0.27575503 E(CORR)= -107.25587541 Delta=-1.01D-06
|
|
NORM(A)= 0.10285796D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 4.2217237D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2757545392
|
|
DE(Corr)= -0.27575462 E(CORR)= -107.25587500 Delta= 4.17D-07
|
|
NORM(A)= 0.10285790D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.2007396D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2757543422
|
|
DE(Corr)= -0.27575436 E(CORR)= -107.25587474 Delta= 2.56D-07
|
|
NORM(A)= 0.10285789D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.1792824D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2757544011
|
|
DE(Corr)= -0.27575446 E(CORR)= -107.25587484 Delta=-9.76D-08
|
|
NORM(A)= 0.10285789D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 4.8319637D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2757544311
|
|
DE(Corr)= -0.27575442 E(CORR)= -107.25587480 Delta= 3.98D-08
|
|
NORM(A)= 0.10285789D+01
|
|
CI/CC converged in 14 iterations to DelEn= 3.98D-08 Conv= 1.00D-07 ErrA1= 4.83D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.95D-02
|
|
Time for triples= 58.16 seconds.
|
|
T4(CCSD)= -0.84213139D-02
|
|
T5(CCSD)= 0.76114912D-03
|
|
CCSD(T)= -0.10726353496D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 63.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI)
|
|
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
|
|
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI)
|
|
(DLTA) (DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI)
|
|
(PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA)
|
|
(PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (PHI)
|
|
(PHI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI)
|
|
(PI) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -26.11138 -2.43711 -1.37721 -0.49782 -0.47381
|
|
Alpha occ. eigenvalues -- -0.47381
|
|
Alpha virt. eigenvalues -- -0.00355 0.03854 0.03854 0.06441 0.13426
|
|
Alpha virt. eigenvalues -- 0.13858 0.13858 0.20224 0.22828 0.22828
|
|
Alpha virt. eigenvalues -- 0.27905 0.27905 0.34234 0.47123 0.47123
|
|
Alpha virt. eigenvalues -- 0.55417 0.71897 0.71897 0.72152 0.72152
|
|
Alpha virt. eigenvalues -- 0.75430 0.75430 0.75546 0.77165 0.77165
|
|
Alpha virt. eigenvalues -- 0.92614 0.92614 0.93537 1.32015 1.32015
|
|
Alpha virt. eigenvalues -- 1.40000 2.07113 2.24579 2.51852 2.51852
|
|
Alpha virt. eigenvalues -- 2.74456 2.74456 3.54452 5.41273 5.41273
|
|
Alpha virt. eigenvalues -- 5.48162 7.54801 7.54801 7.55860 7.55860
|
|
Alpha virt. eigenvalues -- 7.55945 7.55945 7.57086 9.09271 9.09271
|
|
Alpha virt. eigenvalues -- 9.17569 9.24644 9.24644 11.56588
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -26.11138 -2.43711 -1.37721 -0.49782 -0.47381
|
|
1 1 Li 1S 0.00006 0.75730 -0.05331 0.07675 0.00000
|
|
2 2S 0.00019 -0.28224 0.03001 -0.06621 0.00000
|
|
3 3S -0.00122 -0.01071 0.04172 -0.13315 0.00000
|
|
4 4S 0.00031 0.00396 -0.00600 0.06146 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.06291
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.00083 -0.02587 0.04025 -0.13596 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.05245
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.00044 0.00528 0.00841 0.04022 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00251
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00016 -0.00171 0.00015 0.00091 0.00000
|
|
14 8D 0 -0.00036 -0.01196 0.01714 -0.04502 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.02254
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00023 0.00193 0.00462 0.03598 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.03701
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.00008 -0.00496 0.00874 -0.01358 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.01460
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.97661 -0.00643 -0.22148 -0.01503 0.00000
|
|
32 2S -0.00828 0.00914 0.53699 0.03466 0.00000
|
|
33 3S 0.04357 0.00345 0.15945 0.01400 0.00000
|
|
34 4S 0.00459 0.03243 0.35884 0.08864 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.36154
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.00037 -0.00528 -0.01034 0.36459 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.44600
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00024 -0.00793 -0.01905 0.44944 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.35300
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00072 -0.01216 -0.00897 0.34481 0.00000
|
|
44 8D 0 -0.00001 0.00031 -0.00018 -0.00048 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00090
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00012 0.00214 0.00649 -0.01558 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01157
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00001 -0.00041 -0.00072 0.00161 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00131
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O V V V V
|
|
Eigenvalues -- -0.47381 -0.00355 0.03854 0.03854 0.06441
|
|
1 1 Li 1S 0.00000 -0.05742 0.00000 0.00000 -0.03909
|
|
2 2S 0.00000 0.06351 0.00000 0.00000 0.04516
|
|
3 3S 0.00000 -0.16110 0.00000 0.00000 0.01069
|
|
4 4S 0.00000 0.95755 0.00000 0.00000 0.42035
|
|
5 5PX 0.00000 0.00000 0.07382 0.00000 0.00000
|
|
6 5PY 0.06291 0.00000 0.00000 0.07382 0.00000
|
|
7 5PZ 0.00000 -0.10481 0.00000 0.00000 0.00707
|
|
8 6PX 0.00000 0.00000 -0.21379 0.00000 0.00000
|
|
9 6PY 0.05245 0.00000 0.00000 -0.21379 0.00000
|
|
10 6PZ 0.00000 -0.16259 0.00000 0.00000 -0.66305
|
|
11 7PX 0.00000 0.00000 1.12087 0.00000 0.00000
|
|
12 7PY -0.00251 0.00000 0.00000 1.12087 0.00000
|
|
13 7PZ 0.00000 -0.39142 0.00000 0.00000 1.25453
|
|
14 8D 0 0.00000 -0.02906 0.00000 0.00000 0.00365
|
|
15 8D+1 0.00000 0.00000 0.01844 0.00000 0.00000
|
|
16 8D-1 0.02254 0.00000 0.00000 0.01844 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.06397 0.00000 0.00000 -0.18348
|
|
20 9D+1 0.00000 0.00000 -0.15185 0.00000 0.00000
|
|
21 9D-1 0.03701 0.00000 0.00000 -0.15185 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 -0.00232 0.00000 0.00000 -0.03454
|
|
25 10F+1 0.00000 0.00000 -0.01164 0.00000 0.00000
|
|
26 10F-1 0.01460 0.00000 0.00000 -0.01164 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00478 0.00000 0.00000 0.01036
|
|
32 2S 0.00000 -0.01804 0.00000 0.00000 -0.05476
|
|
33 3S 0.00000 -0.00498 0.00000 0.00000 -0.01248
|
|
34 4S 0.00000 0.01127 0.00000 0.00000 0.07574
|
|
35 5PX 0.00000 0.00000 -0.02852 0.00000 0.00000
|
|
36 5PY 0.36154 0.00000 0.00000 -0.02852 0.00000
|
|
37 5PZ 0.00000 0.00964 0.00000 0.00000 -0.00241
|
|
38 6PX 0.00000 0.00000 -0.03919 0.00000 0.00000
|
|
39 6PY 0.44600 0.00000 0.00000 -0.03919 0.00000
|
|
40 6PZ 0.00000 0.01597 0.00000 0.00000 -0.00365
|
|
41 7PX 0.00000 0.00000 -0.01334 0.00000 0.00000
|
|
42 7PY 0.35300 0.00000 0.00000 -0.01334 0.00000
|
|
43 7PZ 0.00000 -0.02251 0.00000 0.00000 -0.00238
|
|
44 8D 0 0.00000 -0.00070 0.00000 0.00000 0.00067
|
|
45 8D+1 0.00000 0.00000 -0.00015 0.00000 0.00000
|
|
46 8D-1 -0.00090 0.00000 0.00000 -0.00015 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00084 0.00000 0.00000 -0.00382
|
|
50 9D+1 0.00000 0.00000 0.00028 0.00000 0.00000
|
|
51 9D-1 -0.01157 0.00000 0.00000 0.00028 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00012 0.00000 0.00000 0.00019
|
|
55 10F+1 0.00000 0.00000 -0.00013 0.00000 0.00000
|
|
56 10F-1 0.00131 0.00000 0.00000 -0.00013 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.13426 0.13858 0.13858 0.20224 0.22828
|
|
1 1 Li 1S -0.06495 0.00000 0.00000 -0.06085 0.00000
|
|
2 2S 0.18805 0.00000 0.00000 0.18242 0.00000
|
|
3 3S 1.60737 0.00000 0.00000 1.62140 0.00000
|
|
4 4S -1.42570 0.00000 0.00000 -0.98707 0.00000
|
|
5 5PX 0.00000 0.04836 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.04836 0.00000 0.00000
|
|
7 5PZ -0.00162 0.00000 0.00000 0.03378 0.00000
|
|
8 6PX 0.00000 1.36287 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 1.36287 0.00000 0.00000
|
|
10 6PZ -0.78863 0.00000 0.00000 0.85750 0.00000
|
|
11 7PX 0.00000 -0.97746 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -0.97746 0.00000 0.00000
|
|
13 7PZ 0.43342 0.00000 0.00000 -0.59027 0.00000
|
|
14 8D 0 0.07434 0.00000 0.00000 0.35840 0.00000
|
|
15 8D+1 0.00000 0.03412 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.03412 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.23865
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.24382 0.00000 0.00000 -0.80327 0.00000
|
|
20 9D+1 0.00000 -0.35726 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.35726 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 1.16084
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.02086 0.00000 0.00000 0.12677 0.00000
|
|
25 10F+1 0.00000 0.01627 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.01627 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.04964
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S -0.00675 0.00000 0.00000 0.02055 0.00000
|
|
32 2S 0.04804 0.00000 0.00000 0.00458 0.00000
|
|
33 3S 0.01054 0.00000 0.00000 -0.00798 0.00000
|
|
34 4S -0.10622 0.00000 0.00000 -0.45365 0.00000
|
|
35 5PX 0.00000 -0.04402 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 -0.04402 0.00000 0.00000
|
|
37 5PZ 0.00929 0.00000 0.00000 0.05406 0.00000
|
|
38 6PX 0.00000 -0.04895 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 -0.04895 0.00000 0.00000
|
|
40 6PZ -0.01057 0.00000 0.00000 0.04895 0.00000
|
|
41 7PX 0.00000 -0.08438 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 -0.08438 0.00000 0.00000
|
|
43 7PZ 0.14413 0.00000 0.00000 0.34338 0.00000
|
|
44 8D 0 0.00181 0.00000 0.00000 0.00191 0.00000
|
|
45 8D+1 0.00000 -0.00147 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 -0.00147 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00075
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00810 0.00000 0.00000 -0.01799 0.00000
|
|
50 9D+1 0.00000 0.00056 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00056 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00647
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00044 0.00000 0.00000 0.00107 0.00000
|
|
55 10F+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00068
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.22828 0.27905 0.27905 0.34234 0.47123
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 -0.05466 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.15264 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.71151 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.13855 0.00000
|
|
5 5PX 0.00000 0.03388 0.00000 0.00000 -1.36380
|
|
6 5PY 0.00000 0.00000 0.03388 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 -0.32288 0.00000
|
|
8 6PX 0.00000 0.56823 0.00000 0.00000 1.41295
|
|
9 6PY 0.00000 0.00000 0.56823 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 1.43638 0.00000
|
|
11 7PX 0.00000 -0.23772 0.00000 0.00000 -0.59493
|
|
12 7PY 0.00000 0.00000 -0.23772 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 -0.56384 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 -0.25869 0.00000
|
|
15 8D+1 0.00000 -0.25539 0.00000 0.00000 0.25182
|
|
16 8D-1 0.00000 0.00000 -0.25539 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 -0.23865 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 1.09365 0.00000
|
|
20 9D+1 0.00000 1.18506 0.00000 0.00000 -0.12379
|
|
21 9D-1 0.00000 0.00000 1.18506 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 1.16084 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00848 0.00000
|
|
25 10F+1 0.00000 -0.04351 0.00000 0.00000 0.10196
|
|
26 10F-1 0.00000 0.00000 -0.04351 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 -0.04964 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 0.06466 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 -0.04437 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 -0.04286 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 -0.73147 0.00000
|
|
35 5PX 0.00000 -0.10364 0.00000 0.00000 0.03292
|
|
36 5PY 0.00000 0.00000 -0.10364 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 -0.02578 0.00000
|
|
38 6PX 0.00000 -0.07783 0.00000 0.00000 0.06135
|
|
39 6PY 0.00000 0.00000 -0.07783 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00043 0.00000
|
|
41 7PX 0.00000 -0.30897 0.00000 0.00000 -0.09425
|
|
42 7PY 0.00000 0.00000 -0.30897 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 -0.22635 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 -0.00378 0.00000
|
|
45 8D+1 0.00000 0.00195 0.00000 0.00000 -0.00044
|
|
46 8D-1 0.00000 0.00000 0.00195 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00075 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00960 0.00000
|
|
50 9D+1 0.00000 -0.01051 0.00000 0.00000 0.02737
|
|
51 9D-1 0.00000 0.00000 -0.01051 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00647 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
55 10F+1 0.00000 0.00033 0.00000 0.00000 -0.00167
|
|
56 10F-1 0.00000 0.00000 0.00033 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 -0.00068 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.47123 0.55417 0.71897 0.71897 0.72152
|
|
1 1 Li 1S 0.00000 0.00220 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.04278 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.19853 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.23572 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.06602 0.00000 0.00000
|
|
6 5PY -1.36380 0.00000 0.00000 0.06602 0.00000
|
|
7 5PZ 0.00000 -0.94997 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 -0.11008 0.00000 0.00000
|
|
9 6PY 1.41295 0.00000 0.00000 -0.11008 0.00000
|
|
10 6PZ 0.00000 1.10080 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.03078 0.00000 0.00000
|
|
12 7PY -0.59493 0.00000 0.00000 0.03078 0.00000
|
|
13 7PZ 0.00000 -0.41791 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.97981 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 1.07277 0.00000 0.00000
|
|
16 8D-1 0.25182 0.00000 0.00000 1.07277 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 1.21077
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.45665 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 -0.77302 0.00000 0.00000
|
|
21 9D-1 -0.12379 0.00000 0.00000 -0.77302 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.78451
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.23306 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 -0.69641 0.00000 0.00000
|
|
26 10F-1 0.10196 0.00000 0.00000 -0.69641 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.56276
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 -0.02114 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.14358 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.03472 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 -0.52204 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 -0.00905 0.00000 0.00000
|
|
36 5PY 0.03292 0.00000 0.00000 -0.00905 0.00000
|
|
37 5PZ 0.00000 -0.10926 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 -0.01012 0.00000 0.00000
|
|
39 6PY 0.06135 0.00000 0.00000 -0.01012 0.00000
|
|
40 6PZ 0.00000 -0.09328 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.15944 0.00000 0.00000
|
|
42 7PY -0.09425 0.00000 0.00000 0.15944 0.00000
|
|
43 7PZ 0.00000 -0.06711 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 -0.00363 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 -0.00162 0.00000 0.00000
|
|
46 8D-1 -0.00044 0.00000 0.00000 -0.00162 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00284
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.00529 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 -0.03048 0.00000 0.00000
|
|
51 9D-1 0.02737 0.00000 0.00000 -0.03048 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00674
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00128 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00030 0.00000 0.00000
|
|
56 10F-1 -0.00167 0.00000 0.00000 0.00030 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00112
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.72152 0.75430 0.75430 0.75546 0.77165
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 -0.00535 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.04239 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.35684 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.01432 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.08512 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.51034 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 -0.15770 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 -0.29488 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.80752
|
|
18 8D-2 1.21077 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.62108 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.46520
|
|
23 9D-2 -0.78451 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 1.15267 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.82289
|
|
28 10F-2 -0.56276 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.99999 0.00000 0.00000
|
|
30 10F-3 0.00000 0.99999 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 0.00052 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.05929 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.01399 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 -1.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 -0.08805 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 -0.09188 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 -0.04236 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 -0.00136 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00844
|
|
48 8D-2 -0.00284 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.01714 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.01338
|
|
53 9D-2 0.00674 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00068 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00035
|
|
58 10F-2 -0.00112 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00049 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00049 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.77165 0.92614 0.92614 0.93537 1.32015
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 -0.17594 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.16114 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -2.45237 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.96623 0.00000
|
|
5 5PX 0.00000 0.00000 0.39195 0.00000 0.00000
|
|
6 5PY 0.00000 0.39195 0.00000 0.00000 -0.37306
|
|
7 5PZ 0.00000 0.00000 0.00000 -2.31992 0.00000
|
|
8 6PX 0.00000 0.00000 0.15737 0.00000 0.00000
|
|
9 6PY 0.00000 0.15737 0.00000 0.00000 -0.41436
|
|
10 6PZ 0.00000 0.00000 0.00000 0.30997 0.00000
|
|
11 7PX 0.00000 0.00000 -0.04843 0.00000 0.00000
|
|
12 7PY 0.00000 -0.04843 0.00000 0.00000 0.12204
|
|
13 7PZ 0.00000 0.00000 0.00000 -0.02129 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 -2.01071 0.00000
|
|
15 8D+1 0.00000 0.00000 1.19356 0.00000 0.00000
|
|
16 8D-1 0.00000 1.19356 0.00000 0.00000 -0.44162
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.80752 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.64027 0.00000
|
|
20 9D+1 0.00000 0.00000 -0.22550 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.22550 0.00000 0.00000 -0.42827
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 -0.46520 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 -0.59731 0.00000
|
|
25 10F+1 0.00000 0.00000 1.17757 0.00000 0.00000
|
|
26 10F-1 0.00000 1.17757 0.00000 0.00000 -0.56273
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.82289 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 -0.08147 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.05312 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.03965 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 2.52455 0.00000
|
|
35 5PX 0.00000 0.00000 -0.12872 0.00000 0.00000
|
|
36 5PY 0.00000 -0.12872 0.00000 0.00000 -0.23596
|
|
37 5PZ 0.00000 0.00000 0.00000 0.03274 0.00000
|
|
38 6PX 0.00000 0.00000 -0.15221 0.00000 0.00000
|
|
39 6PY 0.00000 -0.15221 0.00000 0.00000 -0.81232
|
|
40 6PZ 0.00000 0.00000 0.00000 0.23235 0.00000
|
|
41 7PX 0.00000 0.00000 -0.98875 0.00000 0.00000
|
|
42 7PY 0.00000 -0.98875 0.00000 0.00000 2.08756
|
|
43 7PZ 0.00000 0.00000 0.00000 -1.75677 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 -0.01464 0.00000
|
|
45 8D+1 0.00000 0.00000 -0.01979 0.00000 0.00000
|
|
46 8D-1 0.00000 -0.01979 0.00000 0.00000 0.00703
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00844 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.03926 0.00000
|
|
50 9D+1 0.00000 0.00000 0.03702 0.00000 0.00000
|
|
51 9D-1 0.00000 0.03702 0.00000 0.00000 0.05735
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.01338 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00093 0.00000
|
|
55 10F+1 0.00000 0.00000 -0.00223 0.00000 0.00000
|
|
56 10F-1 0.00000 -0.00223 0.00000 0.00000 -0.00033
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00035 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.32015 1.40000 2.07113 2.24579 2.51852
|
|
1 1 Li 1S 0.00000 0.08695 -0.42325 0.79088 0.00000
|
|
2 2S 0.00000 -0.19053 -0.56486 0.95609 0.00000
|
|
3 3S 0.00000 -0.46100 -2.15308 0.53791 0.00000
|
|
4 4S 0.00000 -0.09191 0.62006 -0.25765 0.00000
|
|
5 5PX -0.37306 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.41051 -1.35534 0.17314 0.00000
|
|
8 6PX -0.41436 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.62974 -0.63960 -0.09189 0.00000
|
|
11 7PX 0.12204 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.14601 0.22747 0.05332 0.00000
|
|
14 8D 0 0.00000 -0.95002 -0.82222 0.01295 0.00000
|
|
15 8D+1 -0.44162 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.13762
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.17521 -0.29621 0.05906 0.00000
|
|
20 9D+1 -0.42827 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.02032
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 -0.83818 -0.33346 0.08506 0.00000
|
|
25 10F+1 -0.56273 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.23419
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 -0.02262 0.00837 -0.00499 0.00000
|
|
32 2S 0.00000 0.01324 -1.62316 -0.02786 0.00000
|
|
33 3S 0.00000 0.00790 -0.37438 0.00594 0.00000
|
|
34 4S 0.00000 1.49888 4.08884 -0.12992 0.00000
|
|
35 5PX -0.23596 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 -0.25640 -0.02481 -0.03855 0.00000
|
|
38 6PX -0.81232 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 -0.81026 -0.00610 0.03948 0.00000
|
|
41 7PX 2.08756 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 1.13432 -0.69121 -0.05162 0.00000
|
|
44 8D 0 0.00000 -0.00031 -0.00347 0.01691 0.00000
|
|
45 8D+1 0.00703 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 -0.01085
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.03353 -0.09488 -0.82876 0.00000
|
|
50 9D+1 0.05735 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 1.03551
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00030 0.00104 0.01139 0.00000
|
|
55 10F+1 -0.00033 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00109
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 2.51852 2.74456 2.74456 3.54452 5.41273
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 1.37439 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 1.89800 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.70837 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.20818 0.00000
|
|
5 5PX 0.00000 0.00000 0.42687 0.00000 0.00000
|
|
6 5PY 0.00000 0.42687 0.00000 0.00000 0.11559
|
|
7 5PZ 0.00000 0.00000 0.00000 -1.48948 0.00000
|
|
8 6PX 0.00000 0.00000 0.06334 0.00000 0.00000
|
|
9 6PY 0.00000 0.06334 0.00000 0.00000 0.17096
|
|
10 6PZ 0.00000 0.00000 0.00000 0.27048 0.00000
|
|
11 7PX 0.00000 0.00000 -0.02080 0.00000 0.00000
|
|
12 7PY 0.00000 -0.02080 0.00000 0.00000 -0.05206
|
|
13 7PZ 0.00000 0.00000 0.00000 -0.05345 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 -0.84282 0.00000
|
|
15 8D+1 0.00000 0.00000 0.72098 0.00000 0.00000
|
|
16 8D-1 0.00000 0.72098 0.00000 0.00000 0.10785
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 -0.13762 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.26337 0.00000
|
|
20 9D+1 0.00000 0.00000 -0.09392 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.09392 0.00000 0.00000 0.17997
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.02032 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 -0.12170 0.00000
|
|
25 10F+1 0.00000 0.00000 0.47027 0.00000 0.00000
|
|
26 10F-1 0.00000 0.47027 0.00000 0.00000 0.14055
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 -0.23419 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 0.02270 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 -0.58597 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 -0.24375 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 2.14005 0.00000
|
|
35 5PX 0.00000 0.00000 0.06862 0.00000 0.00000
|
|
36 5PY 0.00000 0.06862 0.00000 0.00000 -1.23152
|
|
37 5PZ 0.00000 0.00000 0.00000 0.02267 0.00000
|
|
38 6PX 0.00000 0.00000 0.12015 0.00000 0.00000
|
|
39 6PY 0.00000 0.12015 0.00000 0.00000 1.52703
|
|
40 6PZ 0.00000 0.00000 0.00000 0.17488 0.00000
|
|
41 7PX 0.00000 0.00000 -0.89220 0.00000 0.00000
|
|
42 7PY 0.00000 -0.89220 0.00000 0.00000 -0.96179
|
|
43 7PZ 0.00000 0.00000 0.00000 -1.27713 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.02911 0.00000
|
|
45 8D+1 0.00000 0.00000 -0.00469 0.00000 0.00000
|
|
46 8D-1 0.00000 -0.00469 0.00000 0.00000 0.02475
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 -0.01085 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.66893 0.00000
|
|
50 9D+1 0.00000 0.00000 1.10988 0.00000 0.00000
|
|
51 9D-1 0.00000 1.10988 0.00000 0.00000 0.07535
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 1.03551 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.03003 0.00000
|
|
55 10F+1 0.00000 0.00000 -0.00289 0.00000 0.00000
|
|
56 10F-1 0.00000 -0.00289 0.00000 0.00000 0.00741
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 -0.00109 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 5.41273 5.48162 7.54801 7.54801 7.55860
|
|
1 1 Li 1S 0.00000 0.03437 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.18815 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.10645 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.06821 0.00000 0.00000 0.00000
|
|
5 5PX 0.11559 0.00000 0.00000 -0.04602 0.00000
|
|
6 5PY 0.00000 0.00000 -0.04602 0.00000 0.00000
|
|
7 5PZ 0.00000 0.09324 0.00000 0.00000 0.00000
|
|
8 6PX 0.17096 0.00000 0.00000 0.02269 0.00000
|
|
9 6PY 0.00000 0.00000 0.02269 0.00000 0.00000
|
|
10 6PZ 0.00000 0.24622 0.00000 0.00000 0.00000
|
|
11 7PX -0.05206 0.00000 0.00000 -0.01059 0.00000
|
|
12 7PY 0.00000 0.00000 -0.01059 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.04688 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.27373 0.00000 0.00000 0.00000
|
|
15 8D+1 0.10785 0.00000 0.00000 -0.04886 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.04886 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.11512 0.00000 0.00000 0.00000
|
|
20 9D+1 0.17997 0.00000 0.00000 0.01952 0.00000
|
|
21 9D-1 0.00000 0.00000 0.01952 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.26487 0.00000 0.00000 0.00000
|
|
25 10F+1 0.14055 0.00000 0.00000 -0.01253 0.00000
|
|
26 10F-1 0.00000 0.00000 -0.01253 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.01818
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00540 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.02008 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00028 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 -0.49253 0.00000 0.00000 0.00000
|
|
35 5PX -1.23152 0.00000 0.00000 0.00994 0.00000
|
|
36 5PY 0.00000 0.00000 0.00994 0.00000 0.00000
|
|
37 5PZ 0.00000 -1.23791 0.00000 0.00000 0.00000
|
|
38 6PX 1.52703 0.00000 0.00000 -0.02006 0.00000
|
|
39 6PY 0.00000 0.00000 -0.02006 0.00000 0.00000
|
|
40 6PZ 0.00000 1.57553 0.00000 0.00000 0.00000
|
|
41 7PX -0.96179 0.00000 0.00000 0.04447 0.00000
|
|
42 7PY 0.00000 0.00000 0.04447 0.00000 0.00000
|
|
43 7PZ 0.00000 -0.78579 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.02017 0.00000 0.00000 0.00000
|
|
45 8D+1 0.02475 0.00000 0.00000 -0.02954 0.00000
|
|
46 8D-1 0.00000 0.00000 -0.02954 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.03821 0.00000 0.00000 0.00000
|
|
50 9D+1 0.07535 0.00000 0.00000 0.00264 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00264 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00470 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00741 0.00000 0.00000 1.00034 0.00000
|
|
56 10F-1 0.00000 0.00000 1.00034 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 1.00016
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 7.55860 7.55945 7.55945 7.57086 9.09271
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 -0.10576 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.15516 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.09705 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.02874 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.17631 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 -0.02711 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00563 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.11508 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.04086 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.04086 0.00000 0.04703
|
|
19 9D 0 0.00000 0.00000 0.00000 -0.02644 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.02290 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.02290 0.00000 -0.00416
|
|
24 10F 0 0.00000 0.00000 0.00000 0.05197 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.03342 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.03342 0.00000 0.08355
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 -0.01818 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 -0.03715 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 -0.03965 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.09270 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 -0.20907 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00291 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 -0.01506 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.12375 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 -0.05475 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 -0.02219 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 -0.02219 0.00000 1.16427
|
|
49 9D 0 0.00000 0.00000 0.00000 -0.00258 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00213 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00213 0.00000 -0.60369
|
|
54 10F 0 0.00000 0.00000 0.00000 0.99957 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 1.00074 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 1.00074 0.00000 0.02331
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 1.00016 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 9.09271 9.17569 9.24644 9.24644 11.56588
|
|
1 1 Li 1S 0.00000 -0.17532 0.00000 0.00000 -0.17925
|
|
2 2S 0.00000 -0.29190 0.00000 0.00000 -0.29655
|
|
3 3S 0.00000 0.11110 0.00000 0.00000 1.30701
|
|
4 4S 0.00000 -0.06995 0.00000 0.00000 -0.35869
|
|
5 5PX 0.00000 0.00000 0.00000 -0.16795 0.00000
|
|
6 5PY 0.00000 0.00000 -0.16795 0.00000 0.00000
|
|
7 5PZ 0.00000 0.30565 0.00000 0.00000 1.04471
|
|
8 6PX 0.00000 0.00000 0.00000 -0.02788 0.00000
|
|
9 6PY 0.00000 0.00000 -0.02788 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.18677 0.00000 0.00000 0.33717
|
|
11 7PX 0.00000 0.00000 0.00000 0.00996 0.00000
|
|
12 7PY 0.00000 0.00000 0.00996 0.00000 0.00000
|
|
13 7PZ 0.00000 0.06040 0.00000 0.00000 -0.12881
|
|
14 8D 0 0.00000 0.14318 0.00000 0.00000 0.56136
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.27847 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.27847 0.00000 0.00000
|
|
17 8D+2 0.04703 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.09756 0.00000 0.00000 0.13724
|
|
20 9D+1 0.00000 0.00000 0.00000 0.03643 0.00000
|
|
21 9D-1 0.00000 0.00000 0.03643 0.00000 0.00000
|
|
22 9D+2 -0.00416 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.01718 0.00000 0.00000 0.16195
|
|
25 10F+1 0.00000 0.00000 0.00000 -0.18114 0.00000
|
|
26 10F-1 0.00000 0.00000 -0.18114 0.00000 0.00000
|
|
27 10F+2 0.08355 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 -0.16803 0.00000 0.00000 1.32839
|
|
32 2S 0.00000 -0.34253 0.00000 0.00000 3.63708
|
|
33 3S 0.00000 0.35914 0.00000 0.00000 -2.49286
|
|
34 4S 0.00000 -0.06548 0.00000 0.00000 -3.46104
|
|
35 5PX 0.00000 0.00000 0.00000 0.04730 0.00000
|
|
36 5PY 0.00000 0.00000 0.04730 0.00000 0.00000
|
|
37 5PZ 0.00000 0.03286 0.00000 0.00000 0.01809
|
|
38 6PX 0.00000 0.00000 0.00000 -0.11218 0.00000
|
|
39 6PY 0.00000 0.00000 -0.11218 0.00000 0.00000
|
|
40 6PZ 0.00000 -0.08300 0.00000 0.00000 -0.09736
|
|
41 7PX 0.00000 0.00000 0.00000 0.36134 0.00000
|
|
42 7PY 0.00000 0.00000 0.36134 0.00000 0.00000
|
|
43 7PZ 0.00000 0.27228 0.00000 0.00000 0.74766
|
|
44 8D 0 0.00000 1.15628 0.00000 0.00000 0.19596
|
|
45 8D+1 0.00000 0.00000 0.00000 1.17836 0.00000
|
|
46 8D-1 0.00000 0.00000 1.17836 0.00000 0.00000
|
|
47 8D+2 1.16427 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.63827 0.00000 0.00000 -0.23791
|
|
50 9D+1 0.00000 0.00000 0.00000 -0.68541 0.00000
|
|
51 9D-1 0.00000 0.00000 -0.68541 0.00000 0.00000
|
|
52 9D+2 -0.60369 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.04867 0.00000 0.00000 0.05361
|
|
55 10F+1 0.00000 0.00000 0.00000 0.03172 0.00000
|
|
56 10F-1 0.00000 0.00000 0.03172 0.00000 0.00000
|
|
57 10F+2 0.02331 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 0.58223
|
|
2 2S -0.22042 0.08494
|
|
3 3S -0.02056 0.01309 0.01959
|
|
4 4S 0.00803 -0.00537 -0.00848 0.00383
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00396
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.03217 0.01751 0.02006 -0.00870 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00330
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00664 -0.00390 -0.00506 0.00244 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00016
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00123 0.00043 -0.00010 0.00005 0.00000
|
|
14 8D 0 -0.01343 0.00687 0.00684 -0.00292 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00142
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00397 -0.00279 -0.00462 0.00219 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00233
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.00527 0.00256 0.00223 -0.00091 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00092
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00584 -0.00365 -0.00837 0.00068 0.00000
|
|
32 2S -0.01904 0.01124 0.01770 -0.00106 0.00000
|
|
33 3S -0.00481 0.00289 0.00470 -0.00007 0.00000
|
|
34 4S 0.01224 -0.00425 0.00282 0.00342 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.02274
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.02454 -0.02296 -0.04892 0.02245 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.02806
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.02950 -0.02809 -0.06055 0.02771 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.02221
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.01773 -0.01967 -0.04616 0.02120 0.00000
|
|
44 8D 0 0.00021 -0.00006 0.00005 -0.00003 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00008 0.00062 0.00232 -0.00099 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00073
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00015 -0.00001 -0.00024 0.00010 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00396
|
|
7 5PZ 0.00000 0.02078
|
|
8 6PX 0.00000 0.00000 0.00275
|
|
9 6PY 0.00330 0.00000 0.00000 0.00275
|
|
10 6PZ 0.00000 -0.00527 0.00000 0.00000 0.00172
|
|
11 7PX 0.00000 0.00000 -0.00013 0.00000 0.00000
|
|
12 7PY -0.00016 0.00000 0.00000 -0.00013 0.00000
|
|
13 7PZ 0.00000 -0.00007 0.00000 0.00000 0.00003
|
|
14 8D 0 0.00000 0.00712 0.00000 0.00000 -0.00173
|
|
15 8D+1 0.00000 0.00000 0.00118 0.00000 0.00000
|
|
16 8D-1 0.00142 0.00000 0.00000 0.00118 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00476 0.00000 0.00000 0.00150
|
|
20 9D+1 0.00000 0.00000 0.00194 0.00000 0.00000
|
|
21 9D-1 0.00233 0.00000 0.00000 0.00194 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00233 0.00000 0.00000 -0.00050
|
|
25 10F+1 0.00000 0.00000 0.00077 0.00000 0.00000
|
|
26 10F-1 0.00092 0.00000 0.00000 0.00077 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 -0.00751 0.00000 0.00000 -0.00293
|
|
32 2S 0.00000 0.01667 0.00000 0.00000 0.00596
|
|
33 3S 0.00000 0.00439 0.00000 0.00000 0.00190
|
|
34 4S 0.00000 0.00155 0.00000 0.00000 0.00675
|
|
35 5PX 0.00000 0.00000 0.01896 0.00000 0.00000
|
|
36 5PY 0.02274 0.00000 0.00000 0.01896 0.00000
|
|
37 5PZ 0.00000 -0.04985 0.00000 0.00000 0.01455
|
|
38 6PX 0.00000 0.00000 0.02339 0.00000 0.00000
|
|
39 6PY 0.02806 0.00000 0.00000 0.02339 0.00000
|
|
40 6PZ 0.00000 -0.06167 0.00000 0.00000 0.01787
|
|
41 7PX 0.00000 0.00000 0.01852 0.00000 0.00000
|
|
42 7PY 0.02221 0.00000 0.00000 0.01852 0.00000
|
|
43 7PZ 0.00000 -0.04693 0.00000 0.00000 0.01373
|
|
44 8D 0 0.00000 0.00005 0.00000 0.00000 -0.00002
|
|
45 8D+1 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
46 8D-1 -0.00006 0.00000 0.00000 -0.00005 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00232 0.00000 0.00000 -0.00056
|
|
50 9D+1 0.00000 0.00000 -0.00061 0.00000 0.00000
|
|
51 9D-1 -0.00073 0.00000 0.00000 -0.00061 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00024 0.00000 0.00000 0.00006
|
|
55 10F+1 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
56 10F-1 0.00008 0.00000 0.00000 0.00007 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00001
|
|
12 7PY 0.00000 0.00001
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.00002 0.00246
|
|
15 8D+1 -0.00006 0.00000 0.00000 0.00000 0.00051
|
|
16 8D-1 0.00000 -0.00006 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00003 -0.00156 0.00000
|
|
20 9D+1 -0.00009 0.00000 0.00000 0.00000 0.00083
|
|
21 9D-1 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00082 0.00000
|
|
25 10F+1 -0.00004 0.00000 0.00000 0.00000 0.00033
|
|
26 10F-1 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00012 -0.00340 0.00000
|
|
32 2S 0.00000 0.00000 0.00010 0.00753 0.00000
|
|
33 3S 0.00000 0.00000 0.00004 0.00204 0.00000
|
|
34 4S 0.00000 0.00000 0.00008 0.00177 0.00000
|
|
35 5PX -0.00091 0.00000 0.00000 0.00000 0.00815
|
|
36 5PY 0.00000 -0.00091 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00034 -0.01653 0.00000
|
|
38 6PX -0.00112 0.00000 0.00000 0.00000 0.01005
|
|
39 6PY 0.00000 -0.00112 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00042 -0.02046 0.00000
|
|
41 7PX -0.00089 0.00000 0.00000 0.00000 0.00796
|
|
42 7PY 0.00000 -0.00089 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00033 -0.01553 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.00002 0.00079 0.00000
|
|
50 9D+1 0.00003 0.00000 0.00000 0.00000 -0.00026
|
|
51 9D-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00051
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00132
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00137
|
|
21 9D-1 0.00083 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 -0.00046 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00054
|
|
26 10F-1 0.00033 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 -0.00180 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00375 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00124 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00491 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.01338
|
|
36 5PY 0.00815 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.01306 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.01650
|
|
39 6PY 0.01005 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.01607 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.01306
|
|
42 7PY 0.00796 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.01234 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
46 8D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 -0.00053 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00043
|
|
51 9D-1 -0.00026 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
56 10F-1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00137
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00029
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00021
|
|
26 10F-1 0.00054 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 -0.00178 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00418 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00118 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00177 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00528
|
|
36 5PY 0.01338 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 -0.00502 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00651
|
|
39 6PY 0.01650 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 -0.00623 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00515
|
|
42 7PY 0.01306 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 -0.00470 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
46 8D-1 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00026 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00017
|
|
51 9D-1 -0.00043 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
56 10F-1 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00021
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00528 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00651 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00515 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 -0.00017 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 F 1S 1.00308
|
|
32 2S -0.12760 0.28971
|
|
33 3S 0.00700 0.08578 0.02753
|
|
34 4S -0.07653 0.19602 0.05877 0.13770
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.13071
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.00352 0.00704 0.00342 0.02843 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.16125
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.00225 0.00527 0.00324 0.03274 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.12763
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00382 0.00703 0.00333 0.02695 0.00000
|
|
44 8D 0 0.00003 -0.00011 -0.00003 -0.00010 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00032
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00110 0.00296 0.00083 0.00102 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00418
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00012 -0.00033 -0.00009 -0.00013 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00047
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PY 0.13071
|
|
37 5PZ 0.00000 0.13306
|
|
38 6PX 0.00000 0.00000 0.19891
|
|
39 6PY 0.16125 0.00000 0.00000 0.19891
|
|
40 6PZ 0.00000 0.16410 0.00000 0.00000 0.20242
|
|
41 7PX 0.00000 0.00000 0.15744 0.00000 0.00000
|
|
42 7PY 0.12763 0.00000 0.00000 0.15744 0.00000
|
|
43 7PZ 0.00000 0.12587 0.00000 0.00000 0.15524
|
|
44 8D 0 0.00000 -0.00018 0.00000 0.00000 -0.00022
|
|
45 8D+1 0.00000 0.00000 -0.00040 0.00000 0.00000
|
|
46 8D-1 -0.00032 0.00000 0.00000 -0.00040 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.00576 0.00000 0.00000 -0.00714
|
|
50 9D+1 0.00000 0.00000 -0.00516 0.00000 0.00000
|
|
51 9D-1 -0.00418 0.00000 0.00000 -0.00516 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00060 0.00000 0.00000 0.00074
|
|
55 10F+1 0.00000 0.00000 0.00058 0.00000 0.00000
|
|
56 10F-1 0.00047 0.00000 0.00000 0.00058 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 7PX 0.12461
|
|
42 7PY 0.00000 0.12461
|
|
43 7PZ 0.00000 0.00000 0.11913
|
|
44 8D 0 0.00000 0.00000 -0.00017 0.00000
|
|
45 8D+1 -0.00032 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 -0.00032 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.00546 0.00001 0.00000
|
|
50 9D+1 -0.00408 0.00000 0.00000 0.00000 0.00001
|
|
51 9D-1 0.00000 -0.00408 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00057 0.00000 0.00000
|
|
55 10F+1 0.00046 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00046 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8D-1 0.00000
|
|
47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00029
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
51 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00013
|
|
52 9D+2 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00000
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 0.58223
|
|
2 2S -0.22042 0.08494
|
|
3 3S -0.02056 0.01309 0.01959
|
|
4 4S 0.00803 -0.00537 -0.00848 0.00383
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00396
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.03217 0.01751 0.02006 -0.00870 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00330
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00664 -0.00390 -0.00506 0.00244 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00016
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00123 0.00043 -0.00010 0.00005 0.00000
|
|
14 8D 0 -0.01343 0.00687 0.00684 -0.00292 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00142
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00397 -0.00279 -0.00462 0.00219 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00233
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.00527 0.00256 0.00223 -0.00091 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00092
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00584 -0.00365 -0.00837 0.00068 0.00000
|
|
32 2S -0.01904 0.01124 0.01770 -0.00106 0.00000
|
|
33 3S -0.00481 0.00289 0.00470 -0.00007 0.00000
|
|
34 4S 0.01224 -0.00425 0.00282 0.00342 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.02274
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.02454 -0.02296 -0.04892 0.02245 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.02806
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.02950 -0.02809 -0.06055 0.02771 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.02221
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.01773 -0.01967 -0.04616 0.02120 0.00000
|
|
44 8D 0 0.00021 -0.00006 0.00005 -0.00003 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00008 0.00062 0.00232 -0.00099 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00073
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00015 -0.00001 -0.00024 0.00010 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00396
|
|
7 5PZ 0.00000 0.02078
|
|
8 6PX 0.00000 0.00000 0.00275
|
|
9 6PY 0.00330 0.00000 0.00000 0.00275
|
|
10 6PZ 0.00000 -0.00527 0.00000 0.00000 0.00172
|
|
11 7PX 0.00000 0.00000 -0.00013 0.00000 0.00000
|
|
12 7PY -0.00016 0.00000 0.00000 -0.00013 0.00000
|
|
13 7PZ 0.00000 -0.00007 0.00000 0.00000 0.00003
|
|
14 8D 0 0.00000 0.00712 0.00000 0.00000 -0.00173
|
|
15 8D+1 0.00000 0.00000 0.00118 0.00000 0.00000
|
|
16 8D-1 0.00142 0.00000 0.00000 0.00118 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00476 0.00000 0.00000 0.00150
|
|
20 9D+1 0.00000 0.00000 0.00194 0.00000 0.00000
|
|
21 9D-1 0.00233 0.00000 0.00000 0.00194 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00233 0.00000 0.00000 -0.00050
|
|
25 10F+1 0.00000 0.00000 0.00077 0.00000 0.00000
|
|
26 10F-1 0.00092 0.00000 0.00000 0.00077 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 -0.00751 0.00000 0.00000 -0.00293
|
|
32 2S 0.00000 0.01667 0.00000 0.00000 0.00596
|
|
33 3S 0.00000 0.00439 0.00000 0.00000 0.00190
|
|
34 4S 0.00000 0.00155 0.00000 0.00000 0.00675
|
|
35 5PX 0.00000 0.00000 0.01896 0.00000 0.00000
|
|
36 5PY 0.02274 0.00000 0.00000 0.01896 0.00000
|
|
37 5PZ 0.00000 -0.04985 0.00000 0.00000 0.01455
|
|
38 6PX 0.00000 0.00000 0.02339 0.00000 0.00000
|
|
39 6PY 0.02806 0.00000 0.00000 0.02339 0.00000
|
|
40 6PZ 0.00000 -0.06167 0.00000 0.00000 0.01787
|
|
41 7PX 0.00000 0.00000 0.01852 0.00000 0.00000
|
|
42 7PY 0.02221 0.00000 0.00000 0.01852 0.00000
|
|
43 7PZ 0.00000 -0.04693 0.00000 0.00000 0.01373
|
|
44 8D 0 0.00000 0.00005 0.00000 0.00000 -0.00002
|
|
45 8D+1 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
46 8D-1 -0.00006 0.00000 0.00000 -0.00005 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00232 0.00000 0.00000 -0.00056
|
|
50 9D+1 0.00000 0.00000 -0.00061 0.00000 0.00000
|
|
51 9D-1 -0.00073 0.00000 0.00000 -0.00061 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00024 0.00000 0.00000 0.00006
|
|
55 10F+1 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
56 10F-1 0.00008 0.00000 0.00000 0.00007 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00001
|
|
12 7PY 0.00000 0.00001
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.00002 0.00246
|
|
15 8D+1 -0.00006 0.00000 0.00000 0.00000 0.00051
|
|
16 8D-1 0.00000 -0.00006 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00003 -0.00156 0.00000
|
|
20 9D+1 -0.00009 0.00000 0.00000 0.00000 0.00083
|
|
21 9D-1 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00082 0.00000
|
|
25 10F+1 -0.00004 0.00000 0.00000 0.00000 0.00033
|
|
26 10F-1 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00012 -0.00340 0.00000
|
|
32 2S 0.00000 0.00000 0.00010 0.00753 0.00000
|
|
33 3S 0.00000 0.00000 0.00004 0.00204 0.00000
|
|
34 4S 0.00000 0.00000 0.00008 0.00177 0.00000
|
|
35 5PX -0.00091 0.00000 0.00000 0.00000 0.00815
|
|
36 5PY 0.00000 -0.00091 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00034 -0.01653 0.00000
|
|
38 6PX -0.00112 0.00000 0.00000 0.00000 0.01005
|
|
39 6PY 0.00000 -0.00112 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00042 -0.02046 0.00000
|
|
41 7PX -0.00089 0.00000 0.00000 0.00000 0.00796
|
|
42 7PY 0.00000 -0.00089 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00033 -0.01553 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.00002 0.00079 0.00000
|
|
50 9D+1 0.00003 0.00000 0.00000 0.00000 -0.00026
|
|
51 9D-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00051
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00132
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00137
|
|
21 9D-1 0.00083 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 -0.00046 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00054
|
|
26 10F-1 0.00033 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 -0.00180 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00375 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00124 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00491 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.01338
|
|
36 5PY 0.00815 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.01306 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.01650
|
|
39 6PY 0.01005 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.01607 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.01306
|
|
42 7PY 0.00796 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.01234 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
46 8D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 -0.00053 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00043
|
|
51 9D-1 -0.00026 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
56 10F-1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00137
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00029
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00021
|
|
26 10F-1 0.00054 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 -0.00178 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00418 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00118 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00177 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00528
|
|
36 5PY 0.01338 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 -0.00502 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00651
|
|
39 6PY 0.01650 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 -0.00623 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00515
|
|
42 7PY 0.01306 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 -0.00470 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
46 8D-1 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00026 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00017
|
|
51 9D-1 -0.00043 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
56 10F-1 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00021
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00528 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00651 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00515 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 -0.00017 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 F 1S 1.00308
|
|
32 2S -0.12760 0.28971
|
|
33 3S 0.00700 0.08578 0.02753
|
|
34 4S -0.07653 0.19602 0.05877 0.13770
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.13071
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.00352 0.00704 0.00342 0.02843 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.16125
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.00225 0.00527 0.00324 0.03274 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.12763
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00382 0.00703 0.00333 0.02695 0.00000
|
|
44 8D 0 0.00003 -0.00011 -0.00003 -0.00010 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00032
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00110 0.00296 0.00083 0.00102 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00418
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00012 -0.00033 -0.00009 -0.00013 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00047
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PY 0.13071
|
|
37 5PZ 0.00000 0.13306
|
|
38 6PX 0.00000 0.00000 0.19891
|
|
39 6PY 0.16125 0.00000 0.00000 0.19891
|
|
40 6PZ 0.00000 0.16410 0.00000 0.00000 0.20242
|
|
41 7PX 0.00000 0.00000 0.15744 0.00000 0.00000
|
|
42 7PY 0.12763 0.00000 0.00000 0.15744 0.00000
|
|
43 7PZ 0.00000 0.12587 0.00000 0.00000 0.15524
|
|
44 8D 0 0.00000 -0.00018 0.00000 0.00000 -0.00022
|
|
45 8D+1 0.00000 0.00000 -0.00040 0.00000 0.00000
|
|
46 8D-1 -0.00032 0.00000 0.00000 -0.00040 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.00576 0.00000 0.00000 -0.00714
|
|
50 9D+1 0.00000 0.00000 -0.00516 0.00000 0.00000
|
|
51 9D-1 -0.00418 0.00000 0.00000 -0.00516 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00060 0.00000 0.00000 0.00074
|
|
55 10F+1 0.00000 0.00000 0.00058 0.00000 0.00000
|
|
56 10F-1 0.00047 0.00000 0.00000 0.00058 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 7PX 0.12461
|
|
42 7PY 0.00000 0.12461
|
|
43 7PZ 0.00000 0.00000 0.11913
|
|
44 8D 0 0.00000 0.00000 -0.00017 0.00000
|
|
45 8D+1 -0.00032 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 -0.00032 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.00546 0.00001 0.00000
|
|
50 9D+1 -0.00408 0.00000 0.00000 0.00000 0.00001
|
|
51 9D-1 0.00000 -0.00408 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00057 0.00000 0.00000
|
|
55 10F+1 0.00046 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00046 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8D-1 0.00000
|
|
47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00029
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
51 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00013
|
|
52 9D+2 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00000
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 1.16445
|
|
2 2S 0.34938 0.16989
|
|
3 3S -0.00917 -0.01293 0.03917
|
|
4 4S 0.00180 0.00286 -0.01428 0.00766
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00792
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00423
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00009
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00002 -0.00046 0.00003 0.00000
|
|
32 2S -0.00023 -0.00108 0.00787 -0.00035 0.00000
|
|
33 3S 0.00000 -0.00008 0.00105 -0.00001 0.00000
|
|
34 4S 0.00137 0.00134 0.00237 0.00228 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00120
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.00003 -0.00061 0.00195 -0.00025 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00665
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.00104 -0.00502 0.01094 -0.00148 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.01590
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00616 -0.01435 0.02792 -0.00448 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00001 -0.00015 0.00011 -0.00001 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00018
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00792
|
|
7 5PZ 0.00000 0.04155
|
|
8 6PX 0.00000 0.00000 0.00550
|
|
9 6PY 0.00423 0.00000 0.00000 0.00550
|
|
10 6PZ 0.00000 -0.00675 0.00000 0.00000 0.00343
|
|
11 7PX 0.00000 0.00000 -0.00020 0.00000 0.00000
|
|
12 7PY -0.00009 0.00000 0.00000 -0.00020 0.00000
|
|
13 7PZ 0.00000 -0.00004 0.00000 0.00000 0.00004
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 -0.00072 0.00000 0.00000 -0.00021
|
|
32 2S 0.00000 0.01170 0.00000 0.00000 0.00331
|
|
33 3S 0.00000 0.00164 0.00000 0.00000 0.00055
|
|
34 4S 0.00000 0.00166 0.00000 0.00000 0.00650
|
|
35 5PX 0.00000 0.00000 0.00077 0.00000 0.00000
|
|
36 5PY 0.00120 0.00000 0.00000 0.00077 0.00000
|
|
37 5PZ 0.00000 0.00529 0.00000 0.00000 0.00003
|
|
38 6PX 0.00000 0.00000 0.00438 0.00000 0.00000
|
|
39 6PY 0.00665 0.00000 0.00000 0.00438 0.00000
|
|
40 6PZ 0.00000 0.02544 0.00000 0.00000 0.00027
|
|
41 7PX 0.00000 0.00000 0.01230 0.00000 0.00000
|
|
42 7PY 0.01590 0.00000 0.00000 0.01230 0.00000
|
|
43 7PZ 0.00000 0.03159 0.00000 0.00000 0.00177
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00036 0.00000 0.00000 0.00002
|
|
50 9D+1 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
51 9D-1 0.00018 0.00000 0.00000 0.00004 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00001
|
|
12 7PY 0.00000 0.00001
|
|
13 7PZ 0.00000 0.00000 0.00001
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00493
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00102
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 -0.00230 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00123
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 -0.00052 0.00000
|
|
32 2S 0.00000 0.00000 0.00002 0.00678 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00113 0.00000
|
|
34 4S 0.00000 0.00000 0.00004 0.00178 0.00000
|
|
35 5PX -0.00001 0.00000 0.00000 0.00000 0.00113
|
|
36 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00144 0.00000
|
|
38 6PX -0.00009 0.00000 0.00000 0.00000 0.00538
|
|
39 6PY 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00002 0.00452 0.00000
|
|
41 7PX -0.00029 0.00000 0.00000 0.00000 0.00879
|
|
42 7PY 0.00000 -0.00029 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00007 -0.00076 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00102
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00264
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00274
|
|
21 9D-1 0.00123 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 -0.00016 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00225 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00042 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00418 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00111
|
|
36 5PY 0.00113 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00040 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00584
|
|
39 6PY 0.00538 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00234 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.01279
|
|
42 7PY 0.00879 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00644 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
51 9D-1 0.00009 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00274
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00057
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00043
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 -0.00030 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00348 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00068 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00127 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00110
|
|
36 5PY 0.00111 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00464
|
|
39 6PY 0.00584 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 -0.00061 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00544
|
|
42 7PY 0.01279 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 -0.00224 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
51 9D-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00043
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00110 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00464 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00544 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 F 1S 2.00616
|
|
32 2S -0.02580 0.57941
|
|
33 3S 0.00744 0.12900 0.05506
|
|
34 4S -0.02257 0.32462 0.06117 0.27539
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.26143
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.19206
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.05038
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PY 0.26143
|
|
37 5PZ 0.00000 0.26612
|
|
38 6PX 0.00000 0.00000 0.39783
|
|
39 6PY 0.19206 0.00000 0.00000 0.39783
|
|
40 6PZ 0.00000 0.19546 0.00000 0.00000 0.40484
|
|
41 7PX 0.00000 0.00000 0.20179 0.00000 0.00000
|
|
42 7PY 0.05038 0.00000 0.00000 0.20179 0.00000
|
|
43 7PZ 0.00000 0.04969 0.00000 0.00000 0.19897
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 7PX 0.24922
|
|
42 7PY 0.00000 0.24922
|
|
43 7PZ 0.00000 0.00000 0.23825
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8D-1 0.00000
|
|
47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00058
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00027
|
|
51 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00027
|
|
52 9D+2 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00001
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00000
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Li 1S 1.50038 0.75019 0.75019 0.00000
|
|
2 2S 0.48926 0.24463 0.24463 0.00000
|
|
3 3S 0.05454 0.02727 0.02727 0.00000
|
|
4 4S -0.00624 -0.00312 -0.00312 0.00000
|
|
5 5PX 0.03599 0.01800 0.01800 0.00000
|
|
6 5PY 0.03599 0.01800 0.01800 0.00000
|
|
7 5PZ 0.11173 0.05586 0.05586 0.00000
|
|
8 6PX 0.02703 0.01351 0.01351 0.00000
|
|
9 6PY 0.02703 0.01351 0.01351 0.00000
|
|
10 6PZ 0.00897 0.00448 0.00448 0.00000
|
|
11 7PX -0.00066 -0.00033 -0.00033 0.00000
|
|
12 7PY -0.00066 -0.00033 -0.00033 0.00000
|
|
13 7PZ 0.00017 0.00009 0.00009 0.00000
|
|
14 8D 0 0.01696 0.00848 0.00848 0.00000
|
|
15 8D+1 0.01764 0.00882 0.00882 0.00000
|
|
16 8D-1 0.01764 0.00882 0.00882 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.01623 0.00811 0.00811 0.00000
|
|
20 9D+1 0.02373 0.01186 0.01186 0.00000
|
|
21 9D-1 0.02373 0.01186 0.01186 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00286 0.00143 0.00143 0.00000
|
|
25 10F+1 0.01163 0.00582 0.00582 0.00000
|
|
26 10F-1 0.01163 0.00582 0.00582 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
31 2 F 1S 1.96291 0.98145 0.98145 0.00000
|
|
32 2S 1.04099 0.52049 0.52049 0.00000
|
|
33 3S 0.25804 0.12902 0.12902 0.00000
|
|
34 4S 0.66138 0.33069 0.33069 0.00000
|
|
35 5PX 0.50917 0.25459 0.25459 0.00000
|
|
36 5PY 0.50917 0.25459 0.25459 0.00000
|
|
37 5PZ 0.51950 0.25975 0.25975 0.00000
|
|
38 6PX 0.81848 0.40924 0.40924 0.00000
|
|
39 6PY 0.81848 0.40924 0.40924 0.00000
|
|
40 6PZ 0.83466 0.41733 0.41733 0.00000
|
|
41 7PX 0.55633 0.27816 0.27816 0.00000
|
|
42 7PY 0.55633 0.27816 0.27816 0.00000
|
|
43 7PZ 0.52673 0.26337 0.26337 0.00000
|
|
44 8D 0 0.00001 0.00001 0.00001 0.00000
|
|
45 8D+1 0.00002 0.00001 0.00001 0.00000
|
|
46 8D-1 0.00002 0.00001 0.00001 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00092 0.00046 0.00046 0.00000
|
|
50 9D+1 0.00064 0.00032 0.00032 0.00000
|
|
51 9D-1 0.00064 0.00032 0.00032 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00001 0.00001 0.00001 0.00000
|
|
55 10F+1 0.00001 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00001 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Li 2.107430 0.318143
|
|
2 F 0.318143 9.256284
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Li 0.000000 0.000000
|
|
2 F 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Li 0.574427 0.000000
|
|
2 F -0.574427 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Li 0.574427 0.000000
|
|
2 F -0.574427 0.000000
|
|
Electronic spatial extent (au): <R**2>= 30.5887
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -6.4180 Tot= 6.4180
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -7.0677 YY= -7.0677 ZZ= -0.5857
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -2.1607 YY= -2.1607 ZZ= 4.3213
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -12.4339 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -1.5392 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.5392 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -6.2669 YYYY= -6.2669 ZZZZ= -4.9120 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.0890 XXZZ= -3.2525 YYZZ= -3.2525
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 9.137774610674D+00 E-N=-2.764387120150D+02 KE= 1.069452044646D+02
|
|
Symmetry A1 KE= 9.545210827914D+01
|
|
Symmetry A2 KE= 2.657088157927D-52
|
|
Symmetry B1 KE= 5.746548092711D+00
|
|
Symmetry B2 KE= 5.746548092711D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -26.111379 37.242613
|
|
2 O -2.437115 3.589447
|
|
3 O -1.377205 3.887085
|
|
4 O -0.497821 3.006909
|
|
5 O -0.473811 2.873274
|
|
6 O -0.473811 2.873274
|
|
7 V -0.003554 0.091547
|
|
8 V 0.038543 0.071105
|
|
9 V 0.038543 0.071105
|
|
10 V 0.064408 0.091144
|
|
11 V 0.134261 0.270435
|
|
12 V 0.138576 0.246484
|
|
13 V 0.138576 0.246484
|
|
14 V 0.202244 0.367163
|
|
15 V 0.228277 0.257305
|
|
16 V 0.228277 0.257305
|
|
17 V 0.279045 0.468755
|
|
18 V 0.279045 0.468755
|
|
19 V 0.342341 0.601629
|
|
20 V 0.471226 0.804984
|
|
21 V 0.471226 0.804984
|
|
22 V 0.554173 1.051560
|
|
23 V 0.718970 0.841593
|
|
24 V 0.718970 0.841593
|
|
25 V 0.721516 0.845217
|
|
26 V 0.721516 0.845217
|
|
27 V 0.754296 0.823055
|
|
28 V 0.754296 0.823055
|
|
29 V 0.755463 0.969255
|
|
30 V 0.771652 0.836678
|
|
31 V 0.771652 0.836678
|
|
32 V 0.926140 1.286413
|
|
33 V 0.926140 1.286413
|
|
34 V 0.935374 1.668033
|
|
35 V 1.320151 2.478115
|
|
36 V 1.320151 2.478115
|
|
37 V 1.399997 2.843898
|
|
38 V 2.071129 4.438522
|
|
39 V 2.245794 3.884818
|
|
40 V 2.518521 3.094221
|
|
41 V 2.518521 3.094221
|
|
42 V 2.744560 3.422792
|
|
43 V 2.744560 3.422792
|
|
44 V 3.544524 7.129724
|
|
45 V 5.412729 12.155789
|
|
46 V 5.412729 12.155789
|
|
47 V 5.481615 12.246805
|
|
48 V 7.548010 8.639334
|
|
49 V 7.548010 8.639334
|
|
50 V 7.558599 8.628815
|
|
51 V 7.558599 8.628815
|
|
52 V 7.559450 8.640887
|
|
53 V 7.559450 8.640887
|
|
54 V 7.570863 8.715949
|
|
55 V 9.092708 12.493117
|
|
56 V 9.092708 12.493117
|
|
57 V 9.175694 12.994751
|
|
58 V 9.246435 12.646157
|
|
59 V 9.246435 12.646157
|
|
60 V 11.565880 34.940785
|
|
Total kinetic energy from orbitals= 1.069452044646D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Li(7) 0.00000 0.00000 0.00000 0.00000
|
|
2 F(19) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\F1Li1\LOOS\27-Mar-2019\0\
|
|
\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\F,1,1.56359565\\Ver
|
|
sion=ES64L-G09RevD.01\State=1-SG\HF=-106.9801204\MP2=-107.2588743\MP3=
|
|
-107.2520202\PUHF=-106.9801204\PMP2-0=-107.2588743\MP4SDQ=-107.2574471
|
|
\CCSD=-107.2558748\CCSD(T)=-107.263535\RMSD=1.995e-09\PG=C*V [C*(Li1F1
|
|
)]\\@
|
|
|
|
|
|
ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF.
|
|
|
|
-- AGNES ALLEN'S LAW FROM
|
|
PAUL DICKSON'S "THE OFFICIAL RULES"
|
|
Job cpu time: 0 days 0 hours 1 minutes 6.3 seconds.
|
|
File lengths (MBytes): RWF= 97 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 03:57:04 2019.
|