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srDFT_G2/G09/Large_core/Molecules/avtz/LiH.out

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aug
2019-04-05 09:54:06 +02:00
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/42959/Gau-129600.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 129601.
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
5-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,7=10,11=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 Fri Apr 5 07:50:50 2019, MaxMem= 13421772800 cpu: 1.8
(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 Fri Apr 5 07:50:50 2019, MaxMem= 13421772800 cpu: 1.2
(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 Fri Apr 5 07:50:50 2019, MaxMem= 13421772800 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 43 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 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.762754751051
0.7594920000D-02 0.1000000000D+01
Atom Li1 Shell 6 P 3 bf 6 - 8 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 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.762754751051
0.5578000000D-01 0.1000000000D+01
Atom Li1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.762754751051
0.2050000000D-01 0.1000000000D+01
Atom Li1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.762754751051
0.9101490000D-02 0.1000000000D+01
Atom Li1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.762754751051
0.1874000000D+00 0.1000000000D+01
Atom Li1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.762754751051
0.8010000000D-01 0.1000000000D+01
Atom Li1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.762754751051
0.3676776000D-01 0.1000000000D+01
Atom Li1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.762754751051
0.1829000000D+00 0.1000000000D+01
Atom Li1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.762754751051
0.8078950000D-01 0.1000000000D+01
Atom H2 Shell 15 S 3 bf 47 - 47 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 16 S 1 bf 48 - 48 0.000000000000 0.000000000000 -2.288264253153
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -2.288264253153
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -2.288264253153
0.2526000000D-01 0.1000000000D+01
Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -2.288264253153
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -2.288264253153
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -2.288264253153
0.1020000000D+00 0.1000000000D+01
Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -2.288264253153
0.1057000000D+01 0.1000000000D+01
Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -2.288264253153
0.2470000000D+00 0.1000000000D+01
There are 37 symmetry adapted cartesian basis functions of A1 symmetry.
There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
There are 18 symmetry adapted cartesian basis functions of B1 symmetry.
There are 18 symmetry adapted cartesian basis functions of B2 symmetry.
There are 30 symmetry adapted basis functions of A1 symmetry.
There are 7 symmetry adapted basis functions of A2 symmetry.
There are 16 symmetry adapted basis functions of B1 symmetry.
There are 16 symmetry adapted basis functions of B2 symmetry.
69 basis functions, 101 primitive gaussians, 80 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 Fri Apr 5 07:50:50 2019, MaxMem= 13421772800 cpu: 0.9
(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= 69 RedAO= T EigKep= 2.00D-03 NBF= 30 7 16 16
NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16
Leave Link 302 at Fri Apr 5 07:50:51 2019, MaxMem= 13421772800 cpu: 3.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 07:50:51 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 7.59D-03 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= -8.04296117386459
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG)
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI)
(PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI)
(PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA)
(PHI) (PHI) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
(SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA)
(DLTA) (PHI) (PHI) (DLTA) (DLTA) (SG) (SG) (PI)
(PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
(PI) (SG) (PI) (PI) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Fri Apr 5 07:50:51 2019, MaxMem= 13421772800 cpu: 4.8
(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=4928190.
IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505
LenX= 13420219505 LenY= 13420212664
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= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -7.95904439438306
DIIS: error= 2.19D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -7.95904439438306 IErMin= 1 ErrMin= 2.19D-02
ErrMax= 2.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-02 BMatP= 1.76D-02
IDIUse=3 WtCom= 7.81D-01 WtEn= 2.19D-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=2.40D-03 MaxDP=5.87D-02 OVMax= 1.23D-01
Cycle 2 Pass 1 IDiag 1:
E= -7.97172782119135 Delta-E= -0.012683426808 Rises=F Damp=T
DIIS: error= 1.13D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -7.97172782119135 IErMin= 2 ErrMin= 1.13D-02
ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-03 BMatP= 1.76D-02
IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01
Coeff-Com: -0.113D+01 0.213D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.100D+01 0.200D+01
Gap= 0.285 Goal= None Shift= 0.000
RMSDP=1.49D-03 MaxDP=3.53D-02 DE=-1.27D-02 OVMax= 2.43D-02
Cycle 3 Pass 1 IDiag 1:
E= -7.98672381322225 Delta-E= -0.014995992031 Rises=F Damp=F
DIIS: error= 8.27D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -7.98672381322225 IErMin= 3 ErrMin= 8.27D-04
ErrMax= 8.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 5.05D-03
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.27D-03
Coeff-Com: 0.406D+00-0.767D+00 0.136D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.403D+00-0.760D+00 0.136D+01
Gap= 0.292 Goal= None Shift= 0.000
RMSDP=2.04D-04 MaxDP=3.85D-03 DE=-1.50D-02 OVMax= 1.10D-02
Cycle 4 Pass 1 IDiag 1:
E= -7.98681454988064 Delta-E= -0.000090736658 Rises=F Damp=F
DIIS: error= 2.12D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -7.98681454988064 IErMin= 4 ErrMin= 2.12D-04
ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 1.43D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03
Coeff-Com: -0.174D+00 0.335D+00-0.823D+00 0.166D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.174D+00 0.334D+00-0.822D+00 0.166D+01
Gap= 0.293 Goal= None Shift= 0.000
RMSDP=6.24D-05 MaxDP=1.52D-03 DE=-9.07D-05 OVMax= 4.86D-03
Cycle 5 Pass 1 IDiag 1:
E= -7.98682453499579 Delta-E= -0.000009985115 Rises=F Damp=F
DIIS: error= 5.12D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -7.98682453499579 IErMin= 5 ErrMin= 5.12D-05
ErrMax= 5.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 1.08D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.341D-01-0.664D-01 0.214D+00-0.511D+00 0.133D+01
Coeff: 0.341D-01-0.664D-01 0.214D+00-0.511D+00 0.133D+01
Gap= 0.293 Goal= None Shift= 0.000
RMSDP=1.35D-05 MaxDP=3.23D-04 DE=-9.99D-06 OVMax= 5.42D-04
Cycle 6 Pass 1 IDiag 1:
E= -7.98682472127751 Delta-E= -0.000000186282 Rises=F Damp=F
DIIS: error= 8.53D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -7.98682472127751 IErMin= 6 ErrMin= 8.53D-06
ErrMax= 8.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 2.65D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.314D-02 0.627D-02-0.300D-01 0.560D-01-0.287D+00 0.126D+01
Coeff: -0.314D-02 0.627D-02-0.300D-01 0.560D-01-0.287D+00 0.126D+01
Gap= 0.293 Goal= None Shift= 0.000
RMSDP=2.09D-06 MaxDP=5.11D-05 DE=-1.86D-07 OVMax= 1.86D-04
Cycle 7 Pass 1 IDiag 1:
E= -7.98682473256578 Delta-E= -0.000000011288 Rises=F Damp=F
DIIS: error= 6.82D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -7.98682473256578 IErMin= 7 ErrMin= 6.82D-07
ErrMax= 6.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-12 BMatP= 1.11D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.962D-04 0.155D-03 0.169D-02 0.190D-03 0.234D-01-0.209D+00
Coeff-Com: 0.118D+01
Coeff: -0.962D-04 0.155D-03 0.169D-02 0.190D-03 0.234D-01-0.209D+00
Coeff: 0.118D+01
Gap= 0.293 Goal= None Shift= 0.000
RMSDP=1.81D-07 MaxDP=4.00D-06 DE=-1.13D-08 OVMax= 1.08D-05
Cycle 8 Pass 1 IDiag 1:
E= -7.98682473263318 Delta-E= -0.000000000067 Rises=F Damp=F
DIIS: error= 8.99D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -7.98682473263318 IErMin= 8 ErrMin= 8.99D-08
ErrMax= 8.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 9.90D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.598D-05-0.734D-05-0.390D-03 0.756D-04-0.425D-02 0.390D-01
Coeff-Com: -0.294D+00 0.126D+01
Coeff: 0.598D-05-0.734D-05-0.390D-03 0.756D-04-0.425D-02 0.390D-01
Coeff: -0.294D+00 0.126D+01
Gap= 0.293 Goal= None Shift= 0.000
RMSDP=2.95D-08 MaxDP=7.03D-07 DE=-6.74D-11 OVMax= 1.06D-06
Cycle 9 Pass 1 IDiag 1:
E= -7.98682473263383 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 5.99D-09 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -7.98682473263383 IErMin= 9 ErrMin= 5.99D-09
ErrMax= 5.99D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-15 BMatP= 1.05D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.472D-05 0.861D-05 0.480D-04 0.135D-04 0.702D-03-0.630D-02
Coeff-Com: 0.520D-01-0.272D+00 0.123D+01
Coeff: -0.472D-05 0.861D-05 0.480D-04 0.135D-04 0.702D-03-0.630D-02
Coeff: 0.520D-01-0.272D+00 0.123D+01
Gap= 0.293 Goal= None Shift= 0.000
RMSDP=2.56D-09 MaxDP=4.17D-08 DE=-6.52D-13 OVMax= 1.14D-07
SCF Done: E(ROHF) = -7.98682473263 A.U. after 9 cycles
NFock= 9 Conv=0.26D-08 -V/T= 2.0008
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.980470346271D+00 PE=-2.042408250047D+01 EE= 3.473509377131D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Fri Apr 5 07:50:52 2019, MaxMem= 13421772800 cpu: 14.4
(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= 7.59D-03 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 5.73D-04
Largest core mixing into a valence orbital is 9.51D-05
Largest valence mixing into a core orbital is 5.73D-04
Largest core mixing into a valence orbital is 9.51D-05
Range of M.O.s used for correlation: 2 69
NBasis= 69 NAE= 2 NBE= 2 NFC= 1 NFV= 0
NROrb= 68 NOA= 1 NOB= 1 NVA= 67 NVB= 67
**** Warning!!: The largest alpha MO coefficient is 0.12181437D+02
**** Warning!!: The largest beta MO coefficient is 0.12181437D+02
Singles contribution to E2= -0.1069130817D-15
Leave Link 801 at Fri Apr 5 07:50:52 2019, MaxMem= 13421772800 cpu: 7.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 1 LenV= 13421457867
LASXX= 40321 LTotXX= 40321 LenRXX= 40321
LTotAB= 42960 MaxLAS= 220320 LenRXY= 220320
NonZer= 232968 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 981537
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
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= 13421457867
LASXX= 40321 LTotXX= 40321 LenRXX= 40321
LTotAB= 41558 MaxLAS= 220320 LenRXY= 220320
NonZer= 232968 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 981537
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
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 = 0.1535565622D-01 E2= -0.2817678880D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1007648578D+01
E2 = -0.2817678880D-01 EUMP2 = -0.80150015214299D+01
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.79868247326D+01 E(PMP2)= -0.80150015214D+01
Leave Link 804 at Fri Apr 5 07:50:53 2019, MaxMem= 13421772800 cpu: 9.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
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=4865973.
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= 2415 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)= 0.61656680D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 2.7179912D-03 conv= 1.00D-05.
RLE energy= -0.0277506592
E3= -0.57329949D-02 EROMP3= -0.80207345163D+01
E4(SDQ)= -0.16890878D-02 ROMP4(SDQ)= -0.80224236041D+01
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.27744116E-01 E(Corr)= -8.0145688483
NORM(A)= 0.10073517D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.6914499D-02 conv= 1.00D-05.
RLE energy= -0.0282294896
DE(Corr)= -0.33380446E-01 E(CORR)= -8.0202051784 Delta=-5.64D-03
NORM(A)= 0.10076726D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.4930007D-02 conv= 1.00D-05.
RLE energy= -0.0306904773
DE(Corr)= -0.33542004E-01 E(CORR)= -8.0203667368 Delta=-1.62D-04
NORM(A)= 0.10095343D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.4690679D-02 conv= 1.00D-05.
RLE energy= -0.0345281733
DE(Corr)= -0.34387176E-01 E(CORR)= -8.0212119088 Delta=-8.45D-04
NORM(A)= 0.10131248D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 8.2565699D-03 conv= 1.00D-05.
RLE energy= -0.0332071262
DE(Corr)= -0.35730082E-01 E(CORR)= -8.0225548145 Delta=-1.34D-03
NORM(A)= 0.10118978D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.3710593D-02 conv= 1.00D-05.
RLE energy= -0.0363990845
DE(Corr)= -0.35281943E-01 E(CORR)= -8.0221066757 Delta= 4.48D-04
NORM(A)= 0.10153478D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.2740324D-04 conv= 1.00D-05.
RLE energy= -0.0363696926
DE(Corr)= -0.36381620E-01 E(CORR)= -8.0232063526 Delta=-1.10D-03
NORM(A)= 0.10153062D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.1941986D-04 conv= 1.00D-05.
RLE energy= -0.0363696842
DE(Corr)= -0.36371314E-01 E(CORR)= -8.0231960464 Delta= 1.03D-05
NORM(A)= 0.10153058D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.0835921D-05 conv= 1.00D-05.
RLE energy= -0.0363718921
DE(Corr)= -0.36370947E-01 E(CORR)= -8.0231956795 Delta= 3.67D-07
NORM(A)= 0.10153100D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.2095461D-05 conv= 1.00D-05.
RLE energy= -0.0363719339
DE(Corr)= -0.36371878E-01 E(CORR)= -8.0231966101 Delta=-9.31D-07
NORM(A)= 0.10153105D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.8804722D-06 conv= 1.00D-05.
RLE energy= -0.0363719656
DE(Corr)= -0.36371935E-01 E(CORR)= -8.0231966673 Delta=-5.72D-08
NORM(A)= 0.10153106D+01
CI/CC converged in 11 iterations to DelEn=-5.72D-08 Conv= 1.00D-07 ErrA1= 4.88D-06 Conv= 1.00D-05
Largest amplitude= 4.05D-02
Time for triples= 0.04 seconds.
T4(CCSD)= 0.00000000D+00
T5(CCSD)= 0.00000000D+00
CCSD(T)= -0.80231966673D+01
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 07:50:56 2019, MaxMem= 13421772800 cpu: 87.6
(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) (SG) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI)
(PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (SG) (PI)
(PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG)
(DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (PHI)
(PHI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI)
(PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
(PI) (SG) (PI) (PI) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -2.44782 -0.30048
Alpha virt. eigenvalues -- -0.00756 0.01611 0.01611 0.02360 0.02611
Alpha virt. eigenvalues -- 0.05185 0.05185 0.07678 0.09973 0.10389
Alpha virt. eigenvalues -- 0.10389 0.11181 0.11181 0.11734 0.15107
Alpha virt. eigenvalues -- 0.15107 0.21230 0.26833 0.30234 0.30234
Alpha virt. eigenvalues -- 0.30421 0.30421 0.31992 0.31992 0.32013
Alpha virt. eigenvalues -- 0.33217 0.33663 0.33663 0.34029 0.34029
Alpha virt. eigenvalues -- 0.42301 0.42301 0.46504 0.54417 0.54417
Alpha virt. eigenvalues -- 0.64646 0.81118 0.81118 0.81213 0.81213
Alpha virt. eigenvalues -- 0.81973 0.84882 0.88446 0.88446 0.93844
Alpha virt. eigenvalues -- 0.93844 0.94989 0.94989 1.06714 1.09459
Alpha virt. eigenvalues -- 1.09459 1.29282 1.29834 1.29834 1.54817
Alpha virt. eigenvalues -- 1.58350 1.58350 3.26030 3.48113 4.09846
Alpha virt. eigenvalues -- 4.09846 4.16803 4.16803 4.25484 4.53050
Alpha virt. eigenvalues -- 4.53050 4.67599
Molecular Orbital Coefficients:
1 2 3 4 5
O O V V V
Eigenvalues -- -2.44782 -0.30048 -0.00756 0.01611 0.01611
1 1 Li 1S 0.75914 -0.08374 -0.03336 0.00000 0.00000
2 2S -0.28277 0.10398 0.04478 0.00000 0.00000
3 3S -0.04575 0.28676 0.00334 0.00000 0.00000
4 4S 0.00848 0.05498 0.10112 0.00000 0.00000
5 5S -0.00039 -0.00575 0.63018 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.01765 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.01765
8 6PZ 0.02789 -0.14736 0.07225 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.18179 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.18179
11 7PZ 0.01750 -0.11643 0.23775 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -0.40834 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.40834
14 8PZ -0.00758 0.00709 0.16481 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 1.24928 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 1.24928
17 9PZ 0.00214 -0.00115 0.33745 0.00000 0.00000
18 10D 0 -0.00914 0.02934 0.00809 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00930 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00930
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00638 0.02334 -0.03296 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.05988 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.05988
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00155 0.00605 0.06103 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.13277 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.13277
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00434 -0.01025 -0.00155 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00322 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00322
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 -0.00047 -0.00493 0.01000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.01532 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.01532
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00054 0.16794 -0.02335 0.00000 0.00000
48 2S 0.01079 0.28749 -0.04954 0.00000 0.00000
49 3S 0.04838 0.26461 0.04214 0.00000 0.00000
50 4S -0.00368 0.04872 0.05290 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00080 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00080
53 5PZ -0.00057 0.00295 -0.00002 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 -0.00019 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 -0.00019
56 6PZ 0.00813 0.00989 -0.00261 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 -0.03760 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 -0.03760
59 7PZ 0.01677 0.00322 0.01979 0.00000 0.00000
60 8D 0 0.00040 0.00135 -0.00029 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00091 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00091
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00205 0.00698 -0.00118 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 -0.00688 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00688
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.02360 0.02611 0.05185 0.05185 0.07678
1 1 Li 1S -0.03753 0.00013 0.00000 0.00000 0.04402
2 2S 0.05754 0.00148 0.00000 0.00000 -0.03927
3 3S 0.19106 -0.36540 0.00000 0.00000 0.81357
4 4S -1.19568 -1.37791 0.00000 0.00000 -6.04342
5 5S -1.56911 -1.00105 0.00000 0.00000 -0.52986
6 6PX 0.00000 0.00000 0.09554 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.09554 0.00000
8 6PZ 0.06671 0.01250 0.00000 0.00000 -0.12420
9 7PX 0.00000 0.00000 -0.25357 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.25357 0.00000
11 7PZ 0.01051 0.60523 0.00000 0.00000 -0.57530
12 8PX 0.00000 0.00000 1.81720 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 1.81720 0.00000
14 8PZ 2.19577 -0.06186 0.00000 0.00000 4.26038
15 9PX 0.00000 0.00000 -1.34293 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -1.34293 0.00000
17 9PZ -0.98225 1.33011 0.00000 0.00000 -1.05719
18 10D 0 -0.02333 0.00580 0.00000 0.00000 0.06471
19 10D+1 0.00000 0.00000 0.04262 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.04262 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.18282 -0.14053 0.00000 0.00000 -0.03789
24 11D+1 0.00000 0.00000 0.02532 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.02532 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 -0.32366 -0.08810 0.00000 0.00000 -0.13815
29 12D+1 0.00000 0.00000 0.29704 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.29704 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 -0.00685 -0.01586 0.00000 0.00000 -0.04237
34 13F+1 0.00000 0.00000 -0.01327 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 -0.01327 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00310 0.06311 0.00000 0.00000 0.11215
41 14F+1 0.00000 0.00000 -0.02809 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 -0.02809 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.01726 0.01812 0.00000 0.00000 0.02956
48 2S -0.02064 -0.02559 0.00000 0.00000 0.02252
49 3S -0.22352 0.67989 0.00000 0.00000 -0.13430
50 4S 3.01510 2.04117 0.00000 0.00000 6.38228
51 5PX 0.00000 0.00000 0.00087 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00087 0.00000
53 5PZ -0.00026 0.00077 0.00000 0.00000 0.00381
54 6PX 0.00000 0.00000 0.00634 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00634 0.00000
56 6PZ 0.00289 -0.00641 0.00000 0.00000 -0.03595
57 7PX 0.00000 0.00000 0.14743 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.14743 0.00000
59 7PZ -0.01421 0.17205 0.00000 0.00000 -0.16141
60 8D 0 -0.00034 -0.00068 0.00000 0.00000 0.00143
61 8D+1 0.00000 0.00000 -0.00130 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 -0.00130 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00360 0.01123 0.00000 0.00000 -0.02317
66 9D+1 0.00000 0.00000 0.02469 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.02469 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.09973 0.10389 0.10389 0.11181 0.11181
1 1 Li 1S 0.03322 0.00000 0.00000 0.00000 0.00000
2 2S -0.04165 0.00000 0.00000 0.00000 0.00000
3 3S -0.44731 0.00000 0.00000 0.00000 0.00000
4 4S -7.52155 0.00000 0.00000 0.00000 0.00000
5 5S -1.47168 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.06907 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.06907
8 6PZ 0.05041 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -0.07245 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.07245
11 7PZ 1.11403 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -0.35159 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.35159
14 8PZ 3.10585 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.18021 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.18021
17 9PZ 0.21542 0.00000 0.00000 0.00000 0.00000
18 10D 0 -0.10090 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.13991 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.13991
21 10D+2 0.00000 0.11729 0.00000 0.00000 0.00000
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47 2 H 1S -0.02549 0.00000 0.00000 0.00000 0.00000
48 2S -0.13505 0.00000 0.00000 0.00000 0.00000
49 3S 1.02596 0.00000 0.00000 0.00000 0.00000
50 4S 9.71570 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00008 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00008
53 5PZ -0.00264 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 -0.01244 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 -0.01244
56 6PZ 0.00977 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.07388 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.07388
59 7PZ 0.22658 0.00000 0.00000 0.00000 0.00000
60 8D 0 -0.00064 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00047 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00047
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68 9D+2 0.00000 0.00939 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00939 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.11734 0.15107 0.15107 0.21230 0.26833
1 1 Li 1S -0.01625 0.00000 0.00000 0.09590 0.02687
2 2S 0.02833 0.00000 0.00000 -0.18288 -0.08269
3 3S -1.34373 0.00000 0.00000 -3.41840 -1.44525
4 4S -0.59818 0.00000 0.00000 12.18144 -4.53481
5 5S 0.13746 0.00000 0.00000 0.40249 -0.47796
6 6PX 0.00000 -0.13483 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 -0.13483 0.00000 0.00000
8 6PZ 0.18396 0.00000 0.00000 0.09365 0.09412
9 7PX 0.00000 -1.93011 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 -1.93011 0.00000 0.00000
11 7PZ 2.50401 0.00000 0.00000 -1.65689 2.77449
12 8PX 0.00000 2.15390 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 2.15390 0.00000 0.00000
14 8PZ -2.21610 0.00000 0.00000 -4.28248 0.88063
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17 9PZ 0.96963 0.00000 0.00000 0.35458 0.25286
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.90709 0.00000 0.00000 1.57788 -1.60610
29 12D+1 0.00000 0.09993 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.00639 0.00000 0.00000 -0.01869 0.09367
48 2S -0.20743 0.00000 0.00000 0.15088 0.08942
49 3S 2.26230 0.00000 0.00000 -1.57437 2.75281
50 4S 0.28545 0.00000 0.00000 -10.06765 4.66849
51 5PX 0.00000 -0.00320 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 -0.00320 0.00000 0.00000
53 5PZ 0.00368 0.00000 0.00000 -0.00421 -0.01715
54 6PX 0.00000 -0.00083 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 -0.00083 0.00000 0.00000
56 6PZ -0.06274 0.00000 0.00000 0.01633 0.13846
57 7PX 0.00000 0.42734 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.42734 0.00000 0.00000
59 7PZ 0.59612 0.00000 0.00000 0.73414 0.28847
60 8D 0 -0.00323 0.00000 0.00000 -0.01095 0.00492
61 8D+1 0.00000 -0.00632 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 -0.00632 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.02110 0.00000 0.00000 0.13799 0.03154
66 9D+1 0.00000 0.07283 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.07283 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 0.30234 0.30234 0.30421 0.30421 0.31992
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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 -0.06132 0.00000 0.00000 0.00000
7 6PY -0.06132 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.38226 0.00000 0.00000 0.00000
10 7PY 0.38226 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.03179 0.00000 0.00000 0.00000
13 8PY 0.03179 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 -0.02236 0.00000 0.00000 0.00000
16 9PY -0.02236 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 -0.14198 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.22639 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 -0.22639 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.80586 0.00000 0.00000 0.00000
25 11D-1 0.80586 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 1.42724 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 1.42724 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 -0.83062 0.00000 0.00000 0.00000
30 12D-1 -0.83062 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 -0.90347 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 -0.90347 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 -0.20015 0.00000 0.00000 0.00000
35 13F-1 -0.20015 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 -0.12123 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 -0.12123 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.25892
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 1.10562 0.00000 0.00000 0.00000
42 14F-1 1.10562 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.72571 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.72571 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 1.16210
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 -0.00879 0.00000 0.00000 0.00000
52 5PY -0.00879 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.05871 0.00000 0.00000 0.00000
55 6PY 0.05871 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 -0.70195 0.00000 0.00000 0.00000
58 7PY -0.70195 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 -0.00119 0.00000 0.00000 0.00000
62 8D-1 -0.00119 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 -0.00359 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 -0.00359 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.04184 0.00000 0.00000 0.00000
67 9D-1 0.04184 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.02463 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.02463 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 0.31992 0.32013 0.33217 0.33663 0.33663
1 1 Li 1S 0.00000 0.02044 0.01892 0.00000 0.00000
2 2S 0.00000 -0.08932 -0.05462 0.00000 0.00000
3 3S 0.00000 -5.29485 1.24140 0.00000 0.00000
4 4S 0.00000 0.51328 6.83908 0.00000 0.00000
5 5S 0.00000 0.13127 0.56625 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.03789
7 6PY 0.00000 0.00000 0.00000 -0.03789 0.00000
8 6PZ 0.00000 -0.02915 -0.01259 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.19885
10 7PY 0.00000 0.00000 0.00000 -0.19885 0.00000
11 7PZ 0.00000 4.92570 -3.01725 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.06150
13 8PY 0.00000 0.00000 0.00000 0.06150 0.00000
14 8PZ 0.00000 -2.28413 -1.98367 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.01701
16 9PY 0.00000 0.00000 0.00000 -0.01701 0.00000
17 9PZ 0.00000 0.68999 -0.04236 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.28965
20 10D-1 0.00000 0.00000 0.00000 -0.28965 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 1.49671
25 11D-1 0.00000 0.00000 0.00000 1.49671 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.75508 1.36355 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.71610
30 12D-1 0.00000 0.00000 0.00000 -0.71610 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 -0.01812 0.30290 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.28324
35 13F-1 0.00000 0.00000 0.00000 0.28324 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 -0.25892 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.16114 -1.48820 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 -0.95119 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 1.16210 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.04883 -0.02054 0.00000 0.00000
48 2S 0.00000 -0.32984 0.26828 0.00000 0.00000
49 3S 0.00000 6.58947 -4.01881 0.00000 0.00000
50 4S 0.00000 -0.65311 -6.55489 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.00571
52 5PY 0.00000 0.00000 0.00000 -0.00571 0.00000
53 5PZ 0.00000 0.00712 -0.00924 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 -0.06021
55 6PY 0.00000 0.00000 0.00000 -0.06021 0.00000
56 6PZ 0.00000 -0.02856 0.06228 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.24457
58 7PY 0.00000 0.00000 0.00000 0.24457 0.00000
59 7PZ 0.00000 1.74294 -0.61286 0.00000 0.00000
60 8D 0 0.00000 -0.00433 0.00899 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00034
62 8D-1 0.00000 0.00000 0.00000 -0.00034 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.06838 -0.09344 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 -0.13500
67 9D-1 0.00000 0.00000 0.00000 -0.13500 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 0.34029 0.34029 0.42301 0.42301 0.46504
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.07652
2 2S 0.00000 0.00000 0.00000 0.00000 -0.30320
3 3S 0.00000 0.00000 0.00000 0.00000 -0.44007
4 4S 0.00000 0.00000 0.00000 0.00000 -6.74864
5 5S 0.00000 0.00000 0.00000 0.00000 0.04848
6 6PX 0.00000 0.00000 0.56417 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.56417 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.22331
9 7PX 0.00000 0.00000 -3.97749 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -3.97749 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 5.22180
12 8PX 0.00000 0.00000 1.48912 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 1.48912 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 1.26076
15 9PX 0.00000 0.00000 -0.53591 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -0.53591 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.02777
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21 10D+2 -0.13506 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 -0.13506 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 2.38741 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 2.38741 0.00000
26 11D+2 1.14031 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 1.14031 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 -1.04666
29 12D+1 0.00000 0.00000 0.02029 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.02029 0.00000
31 12D+2 -0.62051 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 -0.62051 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 -0.16808 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 -0.16808 0.00000
36 13F+2 0.19906 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.19906 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 1.83007
41 14F+1 0.00000 0.00000 -1.24779 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 -1.24779 0.00000
43 14F+2 -0.91692 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 -0.91692 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00000 0.00000 0.00000 0.00000 -0.16877
49 3S 0.00000 0.00000 0.00000 0.00000 6.85202
50 4S 0.00000 0.00000 0.00000 0.00000 3.98389
51 5PX 0.00000 0.00000 0.01080 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.01080 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 -0.03068
54 6PX 0.00000 0.00000 -0.04100 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 -0.04100 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.13933
57 7PX 0.00000 0.00000 4.06840 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 4.06840 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 -2.33257
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.01003
61 8D+1 0.00000 0.00000 -0.02465 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 -0.02465 0.00000
63 8D+2 0.01082 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.01082 0.00000 0.00000 0.00000
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66 9D+1 0.00000 0.00000 0.37739 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.37739 0.00000
68 9D+2 -0.07429 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 -0.07429 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.54417 0.54417 0.64646 0.81118 0.81118
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4 4S 0.00000 0.00000 -2.08712 0.00000 0.00000
5 5S 0.00000 0.00000 -0.14641 0.00000 0.00000
6 6PX -1.17057 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 -1.17057 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.85961 0.00000 0.00000
9 7PX -1.41805 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -1.41805 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -0.67239 0.00000 0.00000
12 8PX -0.25265 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -0.25265 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 1.04829 0.00000 0.00000
15 9PX 0.14812 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.14812 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -0.13794 0.00000 0.00000
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19 10D+1 -0.27255 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 -0.27255 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 -1.62946 0.00000
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48 2S 0.00000 0.00000 0.11566 0.00000 0.00000
49 3S 0.00000 0.00000 -2.12159 0.00000 0.00000
50 4S 0.00000 0.00000 1.77821 0.00000 0.00000
51 5PX 0.03356 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.03356 0.00000 0.00000 0.00000
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55 6PY 0.00000 -0.21054 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.50791 0.00000 0.00000
57 7PX 3.79641 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 3.79641 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 -1.20265 0.00000 0.00000
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61 8D+1 -0.00207 0.00000 0.00000 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 -0.10025
41 42 43 44 45
V V V V V
Eigenvalues -- 0.81213 0.81213 0.81973 0.84882 0.88446
1 1 Li 1S 0.00000 0.00000 -0.01465 0.03487 0.00000
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3 3S 0.00000 0.00000 -6.78282 -3.28108 0.00000
4 4S 0.00000 0.00000 -2.63773 -0.15097 0.00000
5 5S 0.00000 0.00000 -0.32943 0.10487 0.00000
6 6PX -0.19157 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 -0.19157 0.00000 0.00000 0.63535
8 6PZ 0.00000 0.00000 1.68970 0.54387 0.00000
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10 7PY 0.00000 0.02673 0.00000 0.00000 0.55048
11 7PZ 0.00000 0.00000 4.19018 2.32182 0.00000
12 8PX -0.06785 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -0.06785 0.00000 0.00000 -0.07296
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29 12D+1 0.69282 0.00000 0.00000 0.00000 0.00000
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47 2 H 1S 0.00000 0.00000 0.01406 -0.04257 0.00000
48 2S 0.00000 0.00000 -1.39949 -0.97792 0.00000
49 3S 0.00000 0.00000 9.31399 4.88626 0.00000
50 4S 0.00000 0.00000 3.01193 -0.14078 0.00000
51 5PX 0.00586 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00586 0.00000 0.00000 0.02588
53 5PZ 0.00000 0.00000 -0.00429 0.01134 0.00000
54 6PX -0.12559 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 -0.12559 0.00000 0.00000 -0.11658
56 6PZ 0.00000 0.00000 -0.21240 -0.06375 0.00000
57 7PX 0.23116 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.23116 0.00000 0.00000 -1.19909
59 7PZ 0.00000 0.00000 3.03667 1.26162 0.00000
60 8D 0 0.00000 0.00000 -0.02107 0.02142 0.00000
61 8D+1 0.00052 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00052 0.00000 0.00000 0.01543
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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66 9D+1 0.09141 0.00000 0.00000 0.00000 0.00000
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 0.88446 0.93844 0.93844 0.94989 0.94989
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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.63535 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.55048 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX -0.07296 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.30052
27 11D-2 0.00000 0.00000 0.00000 0.30052 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.10256
32 12D-2 0.00000 0.00000 0.00000 -0.10256 0.00000
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34 13F+1 1.54208 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 1.24535
37 13F-2 0.00000 0.00000 0.00000 1.24535 0.00000
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44 14F-2 0.00000 0.00000 0.00000 -0.75427 0.00000
45 14F+3 0.00000 0.00000 -0.76008 0.00000 0.00000
46 14F-3 0.00000 -0.76008 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.02588 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX -0.11658 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PX -1.19909 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.01543 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.01828
64 8D-2 0.00000 0.00000 0.00000 0.01828 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 -0.71430 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 -0.18186
69 9D-2 0.00000 0.00000 0.00000 -0.18186 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 1.06714 1.09459 1.09459 1.29282 1.29834
1 1 Li 1S -0.16479 0.00000 0.00000 -0.17452 0.00000
2 2S 0.03779 0.00000 0.00000 0.33689 0.00000
3 3S -4.29945 0.00000 0.00000 -5.53384 0.00000
4 4S 5.45666 0.00000 0.00000 -1.07771 0.00000
5 5S 0.12454 0.00000 0.00000 -0.05586 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -1.26393
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 1.84424 0.00000 0.00000 0.60205 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -1.92290
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ -0.22702 0.00000 0.00000 3.50787 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.38274
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ -2.02508 0.00000 0.00000 -0.43707 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.12540
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.24666 0.00000 0.00000 0.22165 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 -0.44549 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 1.40527
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.13581 0.00000 0.00000
27 11D-2 0.00000 -0.13581 0.00000 0.00000 0.00000
28 12D 0 0.89986 0.00000 0.00000 0.06053 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.17699
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.01432 0.00000 0.00000
32 12D-2 0.00000 0.01432 0.00000 0.00000 0.00000
33 13F 0 1.26222 0.00000 0.00000 -1.27241 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.14863
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.77336 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.03099 0.00000 0.00000
44 14F-2 0.00000 0.03099 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.02748 0.00000 0.00000 -0.05014 0.00000
48 2S 1.68462 0.00000 0.00000 -3.26647 0.00000
49 3S 0.99203 0.00000 0.00000 8.98567 0.00000
50 4S -3.99322 0.00000 0.00000 0.93925 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.03288
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ -0.03163 0.00000 0.00000 0.01008 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 -0.46482
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.33108 0.00000 0.00000 -0.23518 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 3.59127
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 1.71622 0.00000 0.00000 2.53435 0.00000
60 8D 0 -0.05268 0.00000 0.00000 -0.07698 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 -0.08581
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 -0.08276 0.00000 0.00000
64 8D-2 0.00000 -0.08276 0.00000 0.00000 0.00000
65 9D 0 0.97256 0.00000 0.00000 1.18869 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 1.70172
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 1.36773 0.00000 0.00000
69 9D-2 0.00000 1.36773 0.00000 0.00000 0.00000
56 57 58 59 60
V V V V V
Eigenvalues -- 1.29834 1.54817 1.58350 1.58350 3.26030
1 1 Li 1S 0.00000 -0.20204 0.00000 0.00000 0.33580
2 2S 0.00000 -0.45726 0.00000 0.00000 0.67060
3 3S 0.00000 -4.64472 0.00000 0.00000 -2.25480
4 4S 0.00000 -0.21978 0.00000 0.00000 -2.72254
5 5S 0.00000 -0.01541 0.00000 0.00000 -0.11563
6 6PX 0.00000 0.00000 0.00000 -1.17570 0.00000
7 6PY -1.26393 0.00000 -1.17570 0.00000 0.00000
8 6PZ 0.00000 2.19781 0.00000 0.00000 -0.15699
9 7PX 0.00000 0.00000 0.00000 -0.01919 0.00000
10 7PY -1.92290 0.00000 -0.01919 0.00000 0.00000
11 7PZ 0.00000 3.04936 0.00000 0.00000 2.19225
12 8PX 0.00000 0.00000 0.00000 0.11005 0.00000
13 8PY 0.38274 0.00000 0.11005 0.00000 0.00000
14 8PZ 0.00000 -0.49406 0.00000 0.00000 0.44570
15 9PX 0.00000 0.00000 0.00000 -0.05034 0.00000
16 9PY -0.12540 0.00000 -0.05034 0.00000 0.00000
17 9PZ 0.00000 0.15609 0.00000 0.00000 0.08934
18 10D 0 0.00000 -1.34148 0.00000 0.00000 0.85643
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20 10D-1 0.80752 0.00000 1.78898 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 -0.56679 0.00000
25 11D-1 1.40527 0.00000 -0.56679 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 -0.35467 0.00000 0.00000 -0.37336
29 12D+1 0.00000 0.00000 0.00000 0.09188 0.00000
30 12D-1 0.17699 0.00000 0.09188 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 -1.26012 0.00000
35 13F-1 0.14863 0.00000 -1.26012 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.49759 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00000 1.00748 0.00000 0.00000 -4.11076
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50 4S 0.00000 0.01783 0.00000 0.00000 2.28379
51 5PX 0.00000 0.00000 0.00000 -0.12075 0.00000
52 5PY 0.03288 0.00000 -0.12075 0.00000 0.00000
53 5PZ 0.00000 -0.13533 0.00000 0.00000 0.01597
54 6PX 0.00000 0.00000 0.00000 1.98743 0.00000
55 6PY -0.46482 0.00000 1.98743 0.00000 0.00000
56 6PZ 0.00000 2.04385 0.00000 0.00000 -0.49616
57 7PX 0.00000 0.00000 0.00000 0.02035 0.00000
58 7PY 3.59127 0.00000 0.02035 0.00000 0.00000
59 7PZ 0.00000 -0.12700 0.00000 0.00000 1.63088
60 8D 0 0.00000 0.00274 0.00000 0.00000 0.17718
61 8D+1 0.00000 0.00000 0.00000 -0.03487 0.00000
62 8D-1 -0.08581 0.00000 -0.03487 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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66 9D+1 0.00000 0.00000 0.00000 1.33099 0.00000
67 9D-1 1.70172 0.00000 1.33099 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
V V V V V
Eigenvalues -- 3.48113 4.09846 4.09846 4.16803 4.16803
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4 4S 0.69776 0.00000 0.00000 0.00000 0.00000
5 5S -0.08964 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.41523 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.41523
8 6PZ 1.01627 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.71608 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.71608
11 7PZ -0.77165 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -0.21703 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.21703
14 8PZ -0.00945 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.08036
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20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.24719
21 10D+2 0.00000 0.00000 0.03087 0.00000 0.00000
22 10D-2 0.00000 0.03087 0.00000 0.00000 0.00000
23 11D 0 0.66991 0.00000 0.00000 0.00000 0.00000
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V V V V
Eigenvalues -- 4.25484 4.53050 4.53050 4.67599
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2 2S 0.79397 0.00000 0.00000 0.81472
3 3S -1.59766 0.00000 0.00000 -2.23115
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Alpha Density Matrix:
1 2 3 4 5
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2 2S -0.22337 0.09077
3 3S -0.05875 0.04275 0.08433
4 4S 0.00183 0.00332 0.01538 0.00310
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Full Mulliken population analysis:
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00029
48 2S 0.00000 0.00000 0.00000 0.00000 0.00077
49 3S 0.00000 0.00000 0.00000 0.00000 0.00041
50 4S 0.00000 0.00000 0.00000 0.00000 0.00001
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00003
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00002
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 14F+1 0.00000
42 14F-1 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 14F-3 0.00000
47 2 H 1S 0.00000 0.05641
48 2S 0.00000 0.06821 0.16553
49 3S 0.00000 0.03322 0.12085 0.14472
50 4S 0.00000 0.00233 0.01038 0.01806 0.00477
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00000
52 5PY 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00002
54 6PX 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00003 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 6PZ 0.00033
57 7PX 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000
59 7PZ 0.00020 0.00000 0.00000 0.00058
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 8D+1 0.00000
62 8D-1 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00011
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69
66 9D+1 0.00000
67 9D-1 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Li 1S 1.50225 0.75112 0.75112 0.00000
2 2S 0.47847 0.23923 0.23923 0.00000
3 3S 0.32151 0.16076 0.16076 0.00000
4 4S 0.06556 0.03278 0.03278 0.00000
5 5S -0.00378 -0.00189 -0.00189 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.16005 0.08002 0.08002 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.12941 0.06471 0.06471 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000
14 8PZ -0.00460 -0.00230 -0.00230 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00037 0.00019 0.00019 0.00000
18 10D 0 0.01890 0.00945 0.00945 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.01435 0.00717 0.00717 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00230 0.00115 0.00115 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00433 0.00217 0.00217 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00156 0.00078 0.00078 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.20417 0.10208 0.10208 0.00000
48 2S 0.52108 0.26054 0.26054 0.00000
49 3S 0.50754 0.25377 0.25377 0.00000
50 4S 0.06132 0.03066 0.03066 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00024 0.00012 0.00012 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00410 0.00205 0.00205 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00998 0.00499 0.00499 0.00000
60 8D 0 0.00005 0.00002 0.00002 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00083 0.00041 0.00041 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Li 2.260433 0.430255
2 H 0.430255 0.879057
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 0.309312 0.000000
2 H -0.309312 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>= 20.3762
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 6.0503 Tot= 6.0503
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.2835 YY= -5.2835 ZZ= -7.4492
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.7219 YY= 0.7219 ZZ= -1.4438
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 15.5572 XYY= 0.0000
XXY= 0.0000 XXZ= 4.3384 XZZ= 0.0000 YZZ= 0.0000
YYZ= 4.3384 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -11.7409 YYYY= -11.7409 ZZZZ= -38.1875 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.9136 XXZZ= -8.0292 YYZZ= -8.0292
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.832780444388D-01 E-N=-2.042408252974D+01 KE= 7.980470346271D+00
Symmetry A1 KE= 7.980470346271D+00
Symmetry A2 KE=-9.203432476627D-53
Symmetry B1 KE= 0.000000000000D+00
Symmetry B2 KE= 0.000000000000D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -2.447821 3.605017
2 O -0.300475 0.385218
3 V -0.007565 0.052463
4 V 0.016112 0.022250
5 V 0.016112 0.022250
6 V 0.023603 0.072458
7 V 0.026110 0.023175
8 V 0.051850 0.080783
9 V 0.051850 0.080783
10 V 0.076777 0.126772
11 V 0.099726 0.122006
12 V 0.103890 0.113564
13 V 0.103890 0.113564
14 V 0.111809 0.112850
15 V 0.111809 0.112850
16 V 0.117336 0.134580
17 V 0.151066 0.220265
18 V 0.151066 0.220265
19 V 0.212303 0.343162
20 V 0.268330 0.360980
21 V 0.302336 0.340383
22 V 0.302336 0.340383
23 V 0.304209 0.344454
24 V 0.304209 0.344454
25 V 0.319925 0.335577
26 V 0.319925 0.335577
27 V 0.320133 0.401036
28 V 0.332173 0.354078
29 V 0.336634 0.345371
30 V 0.336634 0.345371
31 V 0.340292 0.342475
32 V 0.340292 0.342475
33 V 0.423013 0.526615
34 V 0.423013 0.526615
35 V 0.465045 0.560489
36 V 0.544167 0.705959
37 V 0.544167 0.705959
38 V 0.646464 0.917601
39 V 0.811183 0.942319
40 V 0.811183 0.942319
41 V 0.812135 0.936565
42 V 0.812135 0.936565
43 V 0.819728 1.033477
44 V 0.848821 0.993516
45 V 0.884456 0.970892
46 V 0.884456 0.970892
47 V 0.938439 1.016188
48 V 0.938439 1.016188
49 V 0.949891 1.002292
50 V 0.949891 1.002292
51 V 1.067139 1.319667
52 V 1.094593 1.065535
53 V 1.094593 1.065535
54 V 1.292815 1.641679
55 V 1.298336 1.336144
56 V 1.298336 1.336144
57 V 1.548174 1.894056
58 V 1.583503 1.706682
59 V 1.583503 1.706682
60 V 3.260295 4.496281
61 V 3.481130 7.559070
62 V 4.098462 4.196219
63 V 4.098462 4.196219
64 V 4.168031 4.289166
65 V 4.168031 4.289166
66 V 4.254841 4.543839
67 V 4.530497 4.923316
68 V 4.530497 4.923316
69 V 4.675993 5.467277
Total kinetic energy from orbitals= 7.980470346271D+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 Fri Apr 5 07:50:57 2019, MaxMem= 13421772800 cpu: 5.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H1Li1\LOOS\05-Apr-201
9\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452
972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.9868247\MP2=-8.0150015\
MP3=-8.0207345\PUHF=-7.9868247\PMP2-0=-8.0150015\MP4SDQ=-8.0224236\CCS
D=-8.0231967\CCSD(T)=-8.0231967\RMSD=2.556e-09\PG=C*V [C*(H1Li1)]\\@
FOR THE NATURE OF THE CHEMICAL BOND
IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY.
-- BRYCE CRAWFORD, JR., 1953
Job cpu time: 0 days 0 hours 2 minutes 23.4 seconds.
File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 07:50:57 2019.
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