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srDFT_G2/G09/Molecules/VTZ/LiH.out
Pierre-Francois Loos e3dced28a5 CCSD(T)
2019-03-27 11:25:55 +01:00

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Entering Gaussian System, Link 0=g09
Input=LiH.inp
Output=LiH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192893.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192894.
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 03:57:04 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Li
H 1 R
Variables:
R 1.61453
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 1
AtmWgt= 7.0160045 1.0078250
NucSpn= 3 1
AtZEff= 0.0000000 0.0000000
NQMom= -4.0100000 0.0000000
NMagM= 3.2564240 2.7928460
AtZNuc= 3.0000000 1.0000000
Leave Link 101 at Wed Mar 27 03:57:04 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 1 0 0.000000 0.000000 1.614530
---------------------------------------------------------------------
Stoichiometry HLi
Framework group C*V[C*(HLi)]
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 0.403632
2 1 0 0.000000 0.000000 -1.210897
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195
Leave Link 202 at Wed Mar 27 03:57:04 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: 3 primitive shells out of 36 were deleted.
AO basis set (Overlap normalization):
Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.762754751051
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 0.762754751051
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 0.762754751051
0.7509000000D-01 0.1000000000D+01
Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.762754751051
0.2832000000D-01 0.1000000000D+01
Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.762754751051
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 0.762754751051
0.5578000000D-01 0.1000000000D+01
Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.762754751051
0.2050000000D-01 0.1000000000D+01
Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.762754751051
0.1874000000D+00 0.1000000000D+01
Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.762754751051
0.8010000000D-01 0.1000000000D+01
Atom Li1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.762754751051
0.1829000000D+00 0.1000000000D+01
Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 0.000000000000 -2.288264253153
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.288264253153
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -2.288264253153
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -2.288264253153
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -2.288264253153
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -2.288264253153
0.1057000000D+01 0.1000000000D+01
There are 24 symmetry adapted cartesian basis functions of A1 symmetry.
There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
There are 11 symmetry adapted cartesian basis functions of B1 symmetry.
There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
There are 20 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 10 symmetry adapted basis functions of B1 symmetry.
There are 10 symmetry adapted basis functions of B2 symmetry.
44 basis functions, 71 primitive gaussians, 50 cartesian basis functions
2 alpha electrons 2 beta electrons
nuclear repulsion energy 0.9832780444 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 03:57:04 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= 44 RedAO= T EigKep= 1.44D-02 NBF= 20 4 10 10
NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10
Leave Link 302 at Wed Mar 27 03:57:04 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 03:57:05 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 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= -8.04257136770622
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG)
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
(DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI)
(SG) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA)
(PI) (PI) (SG) (PI) (PI) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Wed Mar 27 03:57:05 2019, MaxMem= 33554432 cpu: 0.1
(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=2478411.
IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649
LenX= 33266649 LenY= 33263708
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= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -7.95923531428550
DIIS: error= 2.65D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -7.95923531428550 IErMin= 1 ErrMin= 2.65D-02
ErrMax= 2.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 1.73D-02
IDIUse=3 WtCom= 7.35D-01 WtEn= 2.65D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.265 Goal= None Shift= 0.000
GapD= 0.265 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.11D-03 MaxDP=5.71D-02 OVMax= 1.23D-01
Cycle 2 Pass 1 IDiag 1:
E= -7.97175073669206 Delta-E= -0.012515422407 Rises=F Damp=T
DIIS: error= 1.45D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -7.97175073669206 IErMin= 2 ErrMin= 1.45D-02
ErrMax= 1.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-03 BMatP= 1.73D-02
IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01
Coeff-Com: -0.113D+01 0.213D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.963D+00 0.196D+01
Gap= 0.291 Goal= None Shift= 0.000
RMSDP=1.92D-03 MaxDP=3.41D-02 DE=-1.25D-02 OVMax= 2.39D-02
Cycle 3 Pass 1 IDiag 1:
E= -7.98654117502140 Delta-E= -0.014790438329 Rises=F Damp=F
DIIS: error= 8.23D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -7.98654117502140 IErMin= 3 ErrMin= 8.23D-04
ErrMax= 8.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 4.96D-03
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.23D-03
Coeff-Com: 0.432D+00-0.820D+00 0.139D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.429D+00-0.813D+00 0.138D+01
Gap= 0.299 Goal= None Shift= 0.000
RMSDP=2.28D-04 MaxDP=3.11D-03 DE=-1.48D-02 OVMax= 1.15D-02
Cycle 4 Pass 1 IDiag 1:
E= -7.98663758547025 Delta-E= -0.000096410449 Rises=F Damp=F
DIIS: error= 2.25D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -7.98663758547025 IErMin= 4 ErrMin= 2.25D-04
ErrMax= 2.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-06 BMatP= 1.46D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03
Coeff-Com: -0.198D+00 0.381D+00-0.871D+00 0.169D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.197D+00 0.380D+00-0.869D+00 0.169D+01
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=9.00D-05 MaxDP=1.65D-03 DE=-9.64D-05 OVMax= 4.95D-03
Cycle 5 Pass 1 IDiag 1:
E= -7.98664758621490 Delta-E= -0.000010000745 Rises=F Damp=F
DIIS: error= 4.89D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -7.98664758621490 IErMin= 5 ErrMin= 4.89D-05
ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-08 BMatP= 1.07D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.327D-01-0.641D-01 0.199D+00-0.456D+00 0.129D+01
Coeff: 0.327D-01-0.641D-01 0.199D+00-0.456D+00 0.129D+01
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=1.56D-05 MaxDP=2.68D-04 DE=-1.00D-05 OVMax= 4.78D-04
Cycle 6 Pass 1 IDiag 1:
E= -7.98664774500582 Delta-E= -0.000000158791 Rises=F Damp=F
DIIS: error= 8.48D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -7.98664774500582 IErMin= 6 ErrMin= 8.48D-06
ErrMax= 8.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 2.49D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.392D-02 0.788D-02-0.348D-01 0.620D-01-0.327D+00 0.130D+01
Coeff: -0.392D-02 0.788D-02-0.348D-01 0.620D-01-0.327D+00 0.130D+01
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=3.74D-06 MaxDP=5.53D-05 DE=-1.59D-07 OVMax= 1.97D-04
Cycle 7 Pass 1 IDiag 1:
E= -7.98664775718986 Delta-E= -0.000000012184 Rises=F Damp=F
DIIS: error= 8.82D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -7.98664775718986 IErMin= 7 ErrMin= 8.82D-07
ErrMax= 8.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 1.19D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.247D-03 0.441D-03 0.104D-02 0.157D-02 0.187D-01-0.170D+00
Coeff-Com: 0.115D+01
Coeff: -0.247D-03 0.441D-03 0.104D-02 0.157D-02 0.187D-01-0.170D+00
Coeff: 0.115D+01
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=4.32D-07 MaxDP=8.99D-06 DE=-1.22D-08 OVMax= 1.25D-05
Cycle 8 Pass 1 IDiag 1:
E= -7.98664775727559 Delta-E= -0.000000000086 Rises=F Damp=F
DIIS: error= 7.99D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -7.98664775727559 IErMin= 8 ErrMin= 7.99D-08
ErrMax= 7.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 1.23D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.112D-04-0.154D-04-0.448D-03 0.146D-03-0.504D-02 0.383D-01
Coeff-Com: -0.306D+00 0.127D+01
Coeff: 0.112D-04-0.154D-04-0.448D-03 0.146D-03-0.504D-02 0.383D-01
Coeff: -0.306D+00 0.127D+01
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=4.03D-08 MaxDP=4.94D-07 DE=-8.57D-11 OVMax= 1.21D-06
Cycle 9 Pass 1 IDiag 1:
E= -7.98664775727637 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 8.97D-09 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -7.98664775727637 IErMin= 9 ErrMin= 8.97D-09
ErrMax= 8.97D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-15 BMatP= 1.30D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.338D-06-0.149D-05 0.903D-04-0.794D-04 0.106D-02-0.639D-02
Coeff-Com: 0.502D-01-0.272D+00 0.123D+01
Coeff: 0.338D-06-0.149D-05 0.903D-04-0.794D-04 0.106D-02-0.639D-02
Coeff: 0.502D-01-0.272D+00 0.123D+01
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=5.33D-09 MaxDP=8.79D-08 DE=-7.80D-13 OVMax= 1.22D-07
SCF Done: E(ROHF) = -7.98664775728 A.U. after 9 cycles
NFock= 9 Conv=0.53D-08 -V/T= 2.0010
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.978835590735D+00 PE=-2.042159957044D+01 EE= 3.472838177985D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 03:57:05 2019, MaxMem= 33554432 cpu: 0.2
(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= 5.99D+03 ExpMxC= 5.92D+01 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 5.61D-04
Largest core mixing into a valence orbital is 9.52D-05
Largest valence mixing into a core orbital is 5.61D-04
Largest core mixing into a valence orbital is 9.52D-05
Range of M.O.s used for correlation: 2 44
NBasis= 44 NAE= 2 NBE= 2 NFC= 1 NFV= 0
NROrb= 43 NOA= 1 NOB= 1 NVA= 42 NVB= 42
Singles contribution to E2= -0.6934465197D-16
Leave Link 801 at Wed Mar 27 03:57:05 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 1 LenV= 33296320
LASXX= 10110 LTotXX= 10110 LenRXX= 10110
LTotAB= 11194 MaxLAS= 54825 LenRXY= 54825
NonZer= 59340 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 785831
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 1.
(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= 1 LenV= 33296320
LASXX= 10110 LTotXX= 10110 LenRXX= 10110
LTotAB= 10617 MaxLAS= 54825 LenRXY= 54825
NonZer= 59340 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 785831
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 1.
(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 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.1474976598D-01 E2= -0.2719101835D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1007347887D+01
E2 = -0.2719101835D-01 EUMP2 = -0.80138387756259D+01
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.79866477573D+01 E(PMP2)= -0.80138387756D+01
Leave Link 804 at Wed Mar 27 03:57:06 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 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=2435395.
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= 990 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= 2
NAB= 1 NAA= 0 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
MP4(R+Q)= 0.62889231D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 2.5760131D-03 conv= 1.00D-05.
RLE energy= -0.0267957868
E3= -0.58878619D-02 EROMP3= -0.80197266376D+01
E4(SDQ)= -0.17973101D-02 ROMP4(SDQ)= -0.80215239477D+01
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.26789957E-01 E(Corr)= -8.0134377145
NORM(A)= 0.10070724D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.7968317D-02 conv= 1.00D-05.
RLE energy= -0.0272653882
DE(Corr)= -0.32580926E-01 E(CORR)= -8.0192286834 Delta=-5.79D-03
NORM(A)= 0.10073840D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.6007656D-02 conv= 1.00D-05.
RLE energy= -0.0297145387
DE(Corr)= -0.32741570E-01 E(CORR)= -8.0193893277 Delta=-1.61D-04
NORM(A)= 0.10092049D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.5830780D-02 conv= 1.00D-05.
RLE energy= -0.0336425947
DE(Corr)= -0.33585477E-01 E(CORR)= -8.0202332346 Delta=-8.44D-04
NORM(A)= 0.10128205D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 9.0292631D-03 conv= 1.00D-05.
RLE energy= -0.0324740510
DE(Corr)= -0.34962053E-01 E(CORR)= -8.0216098104 Delta=-1.38D-03
NORM(A)= 0.10117629D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.3834211D-02 conv= 1.00D-05.
RLE energy= -0.0356966058
DE(Corr)= -0.34565598E-01 E(CORR)= -8.0212133554 Delta= 3.96D-04
NORM(A)= 0.10152172D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.8929847D-04 conv= 1.00D-05.
RLE energy= -0.0356642148
DE(Corr)= -0.35678326E-01 E(CORR)= -8.0223260833 Delta=-1.11D-03
NORM(A)= 0.10151693D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 8.0532425D-05 conv= 1.00D-05.
RLE energy= -0.0356665858
DE(Corr)= -0.35666469E-01 E(CORR)= -8.0223142264 Delta= 1.19D-05
NORM(A)= 0.10151732D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.6615961D-05 conv= 1.00D-05.
RLE energy= -0.0356678429
DE(Corr)= -0.35667272E-01 E(CORR)= -8.0223150290 Delta=-8.03D-07
NORM(A)= 0.10151764D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.3176886D-06 conv= 1.00D-05.
RLE energy= -0.0356678897
DE(Corr)= -0.35667850E-01 E(CORR)= -8.0223156069 Delta=-5.78D-07
NORM(A)= 0.10151767D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.3869725D-06 conv= 1.00D-05.
RLE energy= -0.0356678858
DE(Corr)= -0.35667901E-01 E(CORR)= -8.0223156578 Delta=-5.10D-08
NORM(A)= 0.10151766D+01
CI/CC converged in 11 iterations to DelEn=-5.10D-08 Conv= 1.00D-07 ErrA1= 2.39D-06 Conv= 1.00D-05
Largest amplitude= 4.45D-02
Time for triples= 0.00 seconds.
T4(CCSD)= 0.00000000D+00
T5(CCSD)= 0.00000000D+00
CCSD(T)= -0.80223156578D+01
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 03:57:09 2019, MaxMem= 33554432 cpu: 0.9
(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)
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI)
(PI) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (DLTA)
(DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -2.44829 -0.30026
Alpha virt. eigenvalues -- -0.00041 0.03487 0.03487 0.07525 0.12877
Alpha virt. eigenvalues -- 0.12877 0.13158 0.19663 0.22839 0.22839
Alpha virt. eigenvalues -- 0.23352 0.23352 0.31555 0.46740 0.46740
Alpha virt. eigenvalues -- 0.46899 0.57123 0.71976 0.71976 0.72064
Alpha virt. eigenvalues -- 0.72064 0.75328 0.75328 0.75416 0.75416
Alpha virt. eigenvalues -- 0.77729 0.77729 0.80912 1.05595 1.31862
Alpha virt. eigenvalues -- 1.31862 1.44793 2.65285 3.10192 3.68797
Alpha virt. eigenvalues -- 3.68797 3.75674 3.75674 3.82279 4.36250
Alpha virt. eigenvalues -- 4.36250 4.59526
Molecular Orbital Coefficients:
1 2 3 4 5
O O V V V
Eigenvalues -- -2.44829 -0.30026 -0.00041 0.03487 0.03487
1 1 Li 1S 0.75877 -0.08429 -0.04702 0.00000 0.00000
2 2S -0.28421 0.09976 0.05138 0.00000 0.00000
3 3S -0.01327 0.27436 -0.06446 0.00000 0.00000
4 4S -0.00034 0.09226 0.89259 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.09595
6 5PY 0.00000 0.00000 0.00000 0.09595 0.00000
7 5PZ 0.02182 -0.14941 0.09707 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.11436
9 6PY 0.00000 0.00000 0.00000 -0.11436 0.00000
10 6PZ 0.00356 -0.10046 0.07062 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 1.05056
12 7PY 0.00000 0.00000 0.00000 1.05056 0.00000
13 7PZ 0.00067 -0.01731 0.49656 0.00000 0.00000
14 8D 0 -0.00971 0.02654 -0.02151 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01833
16 8D-1 0.00000 0.00000 0.00000 -0.01833 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 -0.00308 0.02343 0.10512 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.10388
21 9D-1 0.00000 0.00000 0.00000 0.10388 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 0.00589 -0.01125 -0.00294 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00140
26 10F-1 0.00000 0.00000 0.00000 -0.00140 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 H 1S -0.00030 0.16817 -0.03052 0.00000 0.00000
32 2S 0.01814 0.28619 -0.02984 0.00000 0.00000
33 3S 0.01489 0.28468 -0.20976 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00048
35 4PY 0.00000 0.00000 0.00000 -0.00048 0.00000
36 4PZ -0.00066 0.00303 -0.00136 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.01233
38 5PY 0.00000 0.00000 0.00000 0.01233 0.00000
39 5PZ 0.00910 0.01016 0.00931 0.00000 0.00000
40 6D 0 0.00052 0.00247 0.00041 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00029
42 6D-1 0.00000 0.00000 0.00000 -0.00029 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.07525 0.12877 0.12877 0.13158 0.19663
1 1 Li 1S 0.02609 0.00000 0.00000 0.07970 -0.05463
2 2S -0.02139 0.00000 0.00000 -0.19304 0.14455
3 3S 0.17542 0.00000 0.00000 -1.11831 1.04286
4 4S -0.37667 0.00000 0.00000 1.75283 -0.60202
5 5PX 0.00000 0.07708 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.07708 0.00000 0.00000
7 5PZ -0.06327 0.00000 0.00000 -0.09100 -0.01337
8 6PX 0.00000 1.38749 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 1.38749 0.00000 0.00000
10 6PZ -1.08864 0.00000 0.00000 -1.27991 -0.57664
11 7PX 0.00000 -1.05549 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -1.05549 0.00000 0.00000
13 7PZ 1.35558 0.00000 0.00000 0.32301 0.37377
14 8D 0 -0.00213 0.00000 0.00000 -0.04273 0.28616
15 8D+1 0.00000 -0.00392 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.00392 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 0.23956 0.00000 0.00000 0.15837 -0.96210
20 9D+1 0.00000 0.17888 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.17888 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 -0.04859 0.00000 0.00000 -0.02129 -0.08359
25 10F+1 0.00000 0.01239 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.01239 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 H 1S 0.05265 0.00000 0.00000 -0.04208 -0.03271
32 2S 0.00131 0.00000 0.00000 0.10698 -0.22026
33 3S -0.22384 0.00000 0.00000 -1.18517 -0.07857
34 4PX 0.00000 0.00373 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00373 0.00000 0.00000
36 4PZ 0.00270 0.00000 0.00000 -0.00162 0.01612
37 5PX 0.00000 -0.00243 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 -0.00243 0.00000 0.00000
39 5PZ -0.01244 0.00000 0.00000 0.00138 -0.11958
40 6D 0 0.00225 0.00000 0.00000 0.00169 -0.00732
41 6D+1 0.00000 -0.00040 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 -0.00040 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.22839 0.22839 0.23352 0.23352 0.31555
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.05309
2 2S 0.00000 0.00000 0.00000 0.00000 -0.22295
3 3S 0.00000 0.00000 0.00000 0.00000 -3.09761
4 4S 0.00000 0.00000 0.00000 0.00000 -0.48655
5 5PX 0.00000 0.00000 -0.08627 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.08627 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.23444
8 6PX 0.00000 0.00000 -0.17195 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.17195 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 3.96190
11 7PX 0.00000 0.00000 0.06719 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.06719 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.80650
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.02667
15 8D+1 0.00000 0.00000 -0.22650 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.22650 0.00000
17 8D+2 0.00000 -0.23746 0.00000 0.00000 0.00000
18 8D-2 -0.23746 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 -1.93385
20 9D+1 0.00000 0.00000 1.13355 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 1.13355 0.00000
22 9D+2 0.00000 1.16050 0.00000 0.00000 0.00000
23 9D-2 1.16050 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.15266
25 10F+1 0.00000 0.00000 0.04145 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.04145 0.00000
27 10F+2 0.00000 0.04743 0.00000 0.00000 0.00000
28 10F-2 0.04743 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.05277
32 2S 0.00000 0.00000 0.00000 0.00000 0.07564
33 3S 0.00000 0.00000 0.00000 0.00000 4.80585
34 4PX 0.00000 0.00000 -0.01028 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 -0.01028 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01831
37 5PX 0.00000 0.00000 0.00336 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00336 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.14076
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00077
41 6D+1 0.00000 0.00000 -0.00724 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 -0.00724 0.00000
43 6D+2 0.00000 0.00100 0.00000 0.00000 0.00000
44 6D-2 0.00100 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.46740 0.46740 0.46899 0.57123 0.71976
1 1 Li 1S 0.00000 0.00000 0.04078 -0.01958 0.00000
2 2S 0.00000 0.00000 -0.03759 0.02094 0.00000
3 3S 0.00000 0.00000 -1.35124 -0.96649 0.00000
4 4S 0.00000 0.00000 -0.48778 -0.46901 0.00000
5 5PX -1.38298 0.00000 0.00000 0.00000 -0.09378
6 5PY 0.00000 -1.38298 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.96462 -0.01634 0.00000
8 6PX 1.45806 0.00000 0.00000 0.00000 0.10923
9 6PY 0.00000 1.45806 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.61731 1.20531 0.00000
11 7PX -0.61631 0.00000 0.00000 0.00000 -0.03334
12 7PY 0.00000 -0.61631 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.28888 -0.09168 0.00000
14 8D 0 0.00000 0.00000 0.41942 -1.01079 0.00000
15 8D+1 -0.16028 0.00000 0.00000 0.00000 1.09874
16 8D-1 0.00000 -0.16028 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 -0.99305 0.20474 0.00000
20 9D+1 0.03218 0.00000 0.00000 0.00000 -0.76848
21 9D-1 0.00000 0.03218 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 -0.29849 0.15823 0.00000
25 10F+1 0.02117 0.00000 0.00000 0.00000 0.67484
26 10F-1 0.00000 0.02117 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 H 1S 0.00000 0.00000 0.05469 -0.11270 0.00000
32 2S 0.00000 0.00000 -0.87197 -0.68118 0.00000
33 3S 0.00000 0.00000 3.16287 2.63228 0.00000
34 4PX 0.00879 0.00000 0.00000 0.00000 0.01223
35 4PY 0.00000 0.00879 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 -0.00710 -0.03375 0.00000
37 5PX -0.07456 0.00000 0.00000 0.00000 -0.13456
38 5PY 0.00000 -0.07456 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 -0.16696 0.30906 0.00000
40 6D 0 0.00000 0.00000 -0.00111 0.01110 0.00000
41 6D+1 -0.00561 0.00000 0.00000 0.00000 -0.00911
42 6D-1 0.00000 -0.00561 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 0.71976 0.72064 0.72064 0.75328 0.75328
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY -0.09378 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 0.00000
9 6PY 0.10923 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 0.00000
12 7PY -0.03334 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 1.09874 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 1.23859 0.00000 0.00000
18 8D-2 0.00000 1.23859 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 -0.76848 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.80006 0.00000 0.00000
23 9D-2 0.00000 -0.80006 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 0.67484 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.53303 0.00000 0.00000
28 10F-2 0.00000 0.53303 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 1.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 1.00000
31 2 H 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 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.01223 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY -0.13456 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00911 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00496 0.00000 0.00000
44 6D-2 0.00000 0.00496 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 0.75416 0.75416 0.77729 0.77729 0.80912
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.03668
2 2S 0.00000 0.00000 0.00000 0.00000 -0.05689
3 3S 0.00000 0.00000 0.00000 0.00000 -1.83089
4 4S 0.00000 0.00000 0.00000 0.00000 -0.59495
5 5PX 0.00000 -0.05839 0.00000 0.00000 0.00000
6 5PY -0.05839 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.30240
8 6PX 0.00000 0.06199 0.00000 0.00000 0.00000
9 6PY 0.06199 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 2.06675
11 7PX 0.00000 -0.01757 0.00000 0.00000 0.00000
12 7PY -0.01757 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.23180
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.68117
15 8D+1 0.00000 0.85850 0.00000 0.00000 0.00000
16 8D-1 0.85850 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.76733 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 -0.76733 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 -1.59148
20 9D+1 0.00000 -0.53122 0.00000 0.00000 0.00000
21 9D-1 -0.53122 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.43898 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.43898 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 1.04868
25 10F+1 0.00000 -0.76497 0.00000 0.00000 0.00000
26 10F-1 -0.76497 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.84608 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.84608 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 H 1S 0.00000 0.00000 0.00000 0.00000 -0.05937
32 2S 0.00000 0.00000 0.00000 0.00000 -0.19496
33 3S 0.00000 0.00000 0.00000 0.00000 3.64461
34 4PX 0.00000 -0.00454 0.00000 0.00000 0.00000
35 4PY -0.00454 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00180
37 5PX 0.00000 -0.05747 0.00000 0.00000 0.00000
38 5PY -0.05747 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.07075
40 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00759
41 6D+1 0.00000 0.03302 0.00000 0.00000 0.00000
42 6D-1 0.03302 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00538 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00538 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 1.05595 1.31862 1.31862 1.44793 2.65285
1 1 Li 1S -0.00793 0.00000 0.00000 0.27484 1.36990
2 2S -0.20823 0.00000 0.00000 0.49556 1.78417
3 3S -1.11507 0.00000 0.00000 3.87275 1.23435
4 4S 0.39686 0.00000 0.00000 -0.26015 -0.45375
5 5PX 0.00000 0.00000 -0.32634 0.00000 0.00000
6 5PY 0.00000 -0.32634 0.00000 0.00000 0.00000
7 5PZ 1.10995 0.00000 0.00000 -2.24213 -0.18237
8 6PX 0.00000 0.00000 -0.21257 0.00000 0.00000
9 6PY 0.00000 -0.21257 0.00000 0.00000 0.00000
10 6PZ 0.29729 0.00000 0.00000 -1.70390 -0.35854
11 7PX 0.00000 0.00000 0.07503 0.00000 0.00000
12 7PY 0.00000 0.07503 0.00000 0.00000 0.00000
13 7PZ -0.16983 0.00000 0.00000 0.17611 0.10624
14 8D 0 -1.64487 0.00000 0.00000 1.36494 0.11203
15 8D+1 0.00000 0.00000 0.77097 0.00000 0.00000
16 8D-1 0.00000 0.77097 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 0.20639 0.00000 0.00000 0.69871 0.24298
20 9D+1 0.00000 0.00000 0.04944 0.00000 0.00000
21 9D-1 0.00000 0.04944 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 1.10460 0.00000 0.00000 -0.66701 -0.17202
25 10F+1 0.00000 0.00000 -0.81602 0.00000 0.00000
26 10F-1 0.00000 -0.81602 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 H 1S 0.00085 0.00000 0.00000 -0.06615 0.67570
32 2S 2.68269 0.00000 0.00000 -1.51854 -1.12325
33 3S -0.63352 0.00000 0.00000 -3.72753 -0.04929
34 4PX 0.00000 0.00000 -0.12892 0.00000 0.00000
35 4PY 0.00000 -0.12892 0.00000 0.00000 0.00000
36 4PZ -0.00700 0.00000 0.00000 0.14539 0.04444
37 5PX 0.00000 0.00000 1.63058 0.00000 0.00000
38 5PY 0.00000 1.63058 0.00000 0.00000 0.00000
39 5PZ 0.09171 0.00000 0.00000 -1.99757 0.07244
40 6D 0 0.01762 0.00000 0.00000 -0.01562 -0.21340
41 6D+1 0.00000 0.00000 0.00262 0.00000 0.00000
42 6D-1 0.00000 0.00262 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- 3.10192 3.68797 3.68797 3.75674 3.75674
1 1 Li 1S 0.46803 0.00000 0.00000 0.00000 0.00000
2 2S 0.54333 0.00000 0.00000 0.00000 0.00000
3 3S -0.19703 0.00000 0.00000 0.00000 0.00000
4 4S 0.36247 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.14806
6 5PY 0.00000 0.00000 0.00000 -0.14806 0.00000
7 5PZ 0.75801 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.06587
9 6PY 0.00000 0.00000 0.00000 0.06587 0.00000
10 6PZ -0.32791 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01964
12 7PY 0.00000 0.00000 0.00000 -0.01964 0.00000
13 7PZ -0.06027 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.74171 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.31313
16 8D-1 0.00000 0.00000 0.00000 0.31313 0.00000
17 8D+2 0.00000 -0.07933 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 -0.07933 0.00000 0.00000
19 9D 0 0.29057 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.16866
21 9D-1 0.00000 0.00000 0.00000 -0.16866 0.00000
22 9D+2 0.00000 0.00884 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00884 0.00000 0.00000
24 10F 0 0.22575 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.14616
26 10F-1 0.00000 0.00000 0.00000 -0.14616 0.00000
27 10F+2 0.00000 0.15179 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.15179 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 H 1S -1.46954 0.00000 0.00000 0.00000 0.00000
32 2S 2.79398 0.00000 0.00000 0.00000 0.00000
33 3S -1.36696 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.37245
35 4PY 0.00000 0.00000 0.00000 0.37245 0.00000
36 4PZ 0.02932 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00981
38 5PY 0.00000 0.00000 0.00000 -0.00981 0.00000
39 5PZ 0.46824 0.00000 0.00000 0.00000 0.00000
40 6D 0 -0.34389 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.98024
42 6D-1 0.00000 0.00000 0.00000 0.98024 0.00000
43 6D+2 0.00000 1.01505 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 1.01505 0.00000 0.00000
41 42 43 44
V V V V
Eigenvalues -- 3.82279 4.36250 4.36250 4.59526
1 1 Li 1S 0.53870 0.00000 0.00000 0.42357
2 2S 0.67568 0.00000 0.00000 0.56927
3 3S 0.13770 0.00000 0.00000 -1.33725
4 4S 0.09102 0.00000 0.00000 0.08069
5 5PX 0.00000 0.00000 0.17479 0.00000
6 5PY 0.00000 0.17479 0.00000 0.00000
7 5PZ 0.50933 0.00000 0.00000 1.09404
8 6PX 0.00000 0.00000 0.11415 0.00000
9 6PY 0.00000 0.11415 0.00000 0.00000
10 6PZ -0.36710 0.00000 0.00000 0.48380
11 7PX 0.00000 0.00000 -0.04105 0.00000
12 7PY 0.00000 -0.04105 0.00000 0.00000
13 7PZ 0.06201 0.00000 0.00000 -0.03825
14 8D 0 -0.44619 0.00000 0.00000 -0.58478
15 8D+1 0.00000 0.00000 -0.32313 0.00000
16 8D-1 0.00000 -0.32313 0.00000 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 0.21583 0.00000 0.00000 -0.16089
20 9D+1 0.00000 0.00000 -0.05668 0.00000
21 9D-1 0.00000 -0.05668 0.00000 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 0.17507 0.00000 0.00000 0.16190
25 10F+1 0.00000 0.00000 0.30947 0.00000
26 10F-1 0.00000 0.30947 0.00000 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 H 1S -0.42968 0.00000 0.00000 -0.32326
32 2S 1.13881 0.00000 0.00000 0.96964
33 3S -0.67519 0.00000 0.00000 1.30307
34 4PX 0.00000 0.00000 1.29349 0.00000
35 4PY 0.00000 1.29349 0.00000 0.00000
36 4PZ 0.50193 0.00000 0.00000 -1.30637
37 5PX 0.00000 0.00000 -1.15021 0.00000
38 5PY 0.00000 -1.15021 0.00000 0.00000
39 5PZ 0.03681 0.00000 0.00000 1.53391
40 6D 0 0.85684 0.00000 0.00000 0.41497
41 6D+1 0.00000 0.00000 -0.37506 0.00000
42 6D-1 0.00000 -0.37506 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Li 1S 0.58284
2 2S -0.22406 0.09073
3 3S -0.03319 0.03114 0.07545
4 4S -0.00803 0.00930 0.02532 0.00851
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 0.02915 -0.02111 -0.04128 -0.01379 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 0.01117 -0.01103 -0.02761 -0.00927 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 0.00197 -0.00192 -0.00476 -0.00160 0.00000
14 8D 0 -0.00960 0.00541 0.00741 0.00245 0.00000
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19 9D 0 -0.00432 0.00321 0.00647 0.00216 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.01440 0.01686 0.04614 0.01551 0.00000
32 2S -0.01036 0.02339 0.07828 0.02640 0.00000
33 3S -0.01270 0.02417 0.07791 0.02626 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ -0.00076 0.00049 0.00084 0.00028 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00605 -0.00157 0.00267 0.00093 0.00000
40 6D 0 0.00018 0.00010 0.00067 0.00023 0.00000
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43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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6 5PY 0.00000
7 5PZ 0.00000 0.02280
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.01509 0.00000 0.00000 0.01010
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12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00260 0.00000 0.00000 0.00174
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31 2 H 1S 0.00000 -0.02513 0.00000 0.00000 -0.01689
32 2S 0.00000 -0.04237 0.00000 0.00000 -0.02869
33 3S 0.00000 -0.04221 0.00000 0.00000 -0.02855
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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36 4PZ 0.00000 -0.00047 0.00000 0.00000 -0.00031
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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39 5PZ 0.00000 -0.00132 0.00000 0.00000 -0.00099
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43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00030
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39 5PZ 0.00000 0.00000 -0.00017 0.00018 0.00000
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44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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16 8D-1 0.00000
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31 2 H 1S 0.00000 0.00000 0.00000 0.00394 0.00000
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33 3S 0.00000 0.00000 0.00000 0.00663 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00000
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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 H 1S 0.00000 0.00000 0.00000 -0.00189 0.00000
32 2S 0.00000 0.00000 0.00000 -0.00311 0.00000
33 3S 0.00000 0.00000 0.00000 -0.00311 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 -0.00004 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000
40 6D 0 0.00000 0.00000 0.00000 -0.00002 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
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 H 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 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 H 1S 0.02828
32 2S 0.04812 0.08224
33 3S 0.04787 0.08174 0.08126
34 4PX 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00051 0.00085 0.00085 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00171 0.00307 0.00303 0.00000 0.00000
40 6D 0 0.00041 0.00072 0.00071 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00001
37 5PX 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000
39 5PZ 0.00002 0.00000 0.00000 0.00019
40 6D 0 0.00001 0.00000 0.00000 0.00003 0.00001
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44
41 6D+1 0.00000
42 6D-1 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Li 1S 0.58284
2 2S -0.22406 0.09073
3 3S -0.03319 0.03114 0.07545
4 4S -0.00803 0.00930 0.02532 0.00851
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 0.02915 -0.02111 -0.04128 -0.01379 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 0.01117 -0.01103 -0.02761 -0.00927 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 0.00197 -0.00192 -0.00476 -0.00160 0.00000
14 8D 0 -0.00960 0.00541 0.00741 0.00245 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 -0.00432 0.00321 0.00647 0.00216 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 0.00541 -0.00280 -0.00316 -0.00104 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 H 1S -0.01440 0.01686 0.04614 0.01551 0.00000
32 2S -0.01036 0.02339 0.07828 0.02640 0.00000
33 3S -0.01270 0.02417 0.07791 0.02626 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ -0.00076 0.00049 0.00084 0.00028 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00605 -0.00157 0.00267 0.00093 0.00000
40 6D 0 0.00018 0.00010 0.00067 0.00023 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.02280
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.01509 0.00000 0.00000 0.01010
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 0.00260 0.00000 0.00000 0.00174
14 8D 0 0.00000 -0.00418 0.00000 0.00000 -0.00270
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 -0.00357 0.00000 0.00000 -0.00237
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 0.00181 0.00000 0.00000 0.00115
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 H 1S 0.00000 -0.02513 0.00000 0.00000 -0.01689
32 2S 0.00000 -0.04237 0.00000 0.00000 -0.02869
33 3S 0.00000 -0.04221 0.00000 0.00000 -0.02855
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 -0.00047 0.00000 0.00000 -0.00031
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 -0.00132 0.00000 0.00000 -0.00099
40 6D 0 0.00000 -0.00036 0.00000 0.00000 -0.00025
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00030
14 8D 0 0.00000 0.00000 -0.00047 0.00080
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 -0.00041 0.00065 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 0.00020 -0.00036 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 H 1S 0.00000 0.00000 -0.00291 0.00447 0.00000
32 2S 0.00000 0.00000 -0.00494 0.00742 0.00000
33 3S 0.00000 0.00000 -0.00492 0.00741 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 -0.00005 0.00009 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 -0.00017 0.00018 0.00000
40 6D 0 0.00000 0.00000 -0.00004 0.00006 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
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 0.00056
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 -0.00028 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 H 1S 0.00000 0.00000 0.00000 0.00394 0.00000
32 2S 0.00000 0.00000 0.00000 0.00665 0.00000
33 3S 0.00000 0.00000 0.00000 0.00663 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00007 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00021 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00006 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00000
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 0.00016
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 H 1S 0.00000 0.00000 0.00000 -0.00189 0.00000
32 2S 0.00000 0.00000 0.00000 -0.00311 0.00000
33 3S 0.00000 0.00000 0.00000 -0.00311 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 -0.00004 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000
40 6D 0 0.00000 0.00000 0.00000 -0.00002 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
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 H 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 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 H 1S 0.02828
32 2S 0.04812 0.08224
33 3S 0.04787 0.08174 0.08126
34 4PX 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00051 0.00085 0.00085 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00171 0.00307 0.00303 0.00000 0.00000
40 6D 0 0.00041 0.00072 0.00071 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00001
37 5PX 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000
39 5PZ 0.00002 0.00000 0.00000 0.00019
40 6D 0 0.00001 0.00000 0.00000 0.00003 0.00001
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44
41 6D+1 0.00000
42 6D-1 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Li 1S 1.16567
2 2S 0.35514 0.18146
3 3S -0.01482 -0.03075 0.15090
4 4S -0.00180 -0.00496 0.04265 0.01702
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 0.00000 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 0.00000 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 0.00000 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 H 1S -0.00005 -0.00079 0.01455 0.00371 0.00000
32 2S -0.00090 -0.00614 0.06115 0.01655 0.00000
33 3S -0.00285 -0.01262 0.10217 0.03190 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ -0.00001 -0.00004 0.00009 0.00001 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00118 0.00076 0.00116 0.00014 0.00000
40 6D 0 0.00001 -0.00001 0.00002 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.04560
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.01934 0.00000 0.00000 0.02021
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 0.00143 0.00000 0.00000 0.00258
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 H 1S 0.00000 0.01264 0.00000 0.00000 0.00707
32 2S 0.00000 0.04299 0.00000 0.00000 0.02691
33 3S 0.00000 0.03921 0.00000 0.00000 0.03555
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00013 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00092 0.00000 0.00000 -0.00004
40 6D 0 0.00000 0.00005 0.00000 0.00000 -0.00001
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00060
14 8D 0 0.00000 0.00000 0.00000 0.00160
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 0.00096 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 H 1S 0.00000 0.00000 0.00051 0.00319 0.00000
32 2S 0.00000 0.00000 0.00220 0.00752 0.00000
33 3S 0.00000 0.00000 0.00393 0.00378 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 -0.00002 0.00003 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
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 0.00112
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 H 1S 0.00000 0.00000 0.00000 0.00189 0.00000
32 2S 0.00000 0.00000 0.00000 0.00576 0.00000
33 3S 0.00000 0.00000 0.00000 0.00468 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 -0.00007 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00000
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 0.00032
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 H 1S 0.00000 0.00000 0.00000 0.00138 0.00000
32 2S 0.00000 0.00000 0.00000 0.00237 0.00000
33 3S 0.00000 0.00000 0.00000 0.00068 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
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 H 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 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 H 1S 0.05656
32 2S 0.06798 0.16447
33 3S 0.03576 0.12897 0.16253
34 4PX 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00002
37 5PX 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000
39 5PZ 0.00003 0.00000 0.00000 0.00037
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44
41 6D+1 0.00000
42 6D-1 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Li 1S 1.50159 0.75079 0.75079 0.00000
2 2S 0.48206 0.24103 0.24103 0.00000
3 3S 0.32712 0.16356 0.16356 0.00000
4 4S 0.10523 0.05262 0.05262 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.16231 0.08116 0.08116 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.11161 0.05581 0.05581 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.01122 0.00561 0.00561 0.00000
14 8D 0 0.01710 0.00855 0.00855 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 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 0.01433 0.00717 0.00717 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 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 0.00473 0.00237 0.00237 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 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 H 1S 0.20440 0.10220 0.10220 0.00000
32 2S 0.51984 0.25992 0.25992 0.00000
33 3S 0.53369 0.26685 0.26685 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00024 0.00012 0.00012 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00444 0.00222 0.00222 0.00000
40 6D 0 0.00007 0.00003 0.00003 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Li 2.324057 0.413252
2 H 0.413252 0.849440
Atomic-Atomic Spin Densities.
1 2
1 Li 0.000000 0.000000
2 H 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Li 0.262692 0.000000
2 H -0.262692 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 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 20.3109
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 6.0183 Tot= 6.0183
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.3170 YY= -5.3170 ZZ= -7.2945
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.6591 YY= 0.6591 ZZ= -1.3183
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 15.0391 XYY= 0.0000
XXY= 0.0000 XXZ= 4.3125 XZZ= 0.0000 YZZ= 0.0000
YYZ= 4.3125 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -11.9934 YYYY= -11.9934 ZZZZ= -36.3217 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.9978 XXZZ= -7.8581 YYZZ= -7.8581
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.832780444388D-01 E-N=-2.042159961203D+01 KE= 7.978835590735D+00
Symmetry A1 KE= 7.978835590735D+00
Symmetry A2 KE=-3.955606519628D-53
Symmetry B1 KE= 0.000000000000D+00
Symmetry B2 KE= 0.000000000000D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -2.448286 3.604722
2 O -0.300258 0.384696
3 V -0.000409 0.090281
4 V 0.034872 0.054534
5 V 0.034872 0.054534
6 V 0.075247 0.116289
7 V 0.128775 0.200014
8 V 0.128775 0.200014
9 V 0.131582 0.262622
10 V 0.196628 0.290047
11 V 0.228391 0.257149
12 V 0.228391 0.257149
13 V 0.233523 0.257875
14 V 0.233523 0.257875
15 V 0.315553 0.433141
16 V 0.467402 0.775992
17 V 0.467402 0.775992
18 V 0.468993 0.647028
19 V 0.571235 0.780311
20 V 0.719758 0.838063
21 V 0.719758 0.838063
22 V 0.720639 0.846502
23 V 0.720639 0.846502
24 V 0.753277 0.823050
25 V 0.753277 0.823050
26 V 0.754163 0.831742
27 V 0.754163 0.831742
28 V 0.777293 0.833197
29 V 0.777293 0.833197
30 V 0.809122 0.954008
31 V 1.055954 1.296601
32 V 1.318620 1.367425
33 V 1.318620 1.367425
34 V 1.447932 1.882335
35 V 2.652847 6.184085
36 V 3.101921 4.398511
37 V 3.687969 3.781639
38 V 3.687969 3.781639
39 V 3.756743 3.910034
40 V 3.756743 3.910034
41 V 3.822795 4.560372
42 V 4.362503 4.722688
43 V 4.362503 4.722688
44 V 4.595260 5.257943
Total kinetic energy from orbitals= 7.978835590735D+00
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 H(1) 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 H(1) 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 03:57:10 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\H1Li1\LOOS\27-Mar-2019\0\
\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452972\\Ver
sion=ES64L-G09RevD.01\State=1-SG\HF=-7.9866478\MP2=-8.0138388\MP3=-8.0
197266\PUHF=-7.9866478\PMP2-0=-8.0138388\MP4SDQ=-8.0215239\CCSD=-8.022
3157\CCSD(T)=-8.0223157\RMSD=5.333e-09\PG=C*V [C*(H1Li1)]\\@
WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION.
-- RUSSELL T. PACK, APRIL 1978
Job cpu time: 0 days 0 hours 0 minutes 2.6 seconds.
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 03:57:10 2019.
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