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srDFT_G2/G09/Large_core/Molecules/avtz/H2O2.out
Pierre-Francois Loos 2d8a5b1ed5 aug
2019-04-05 09:54:06 +02:00

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Entering Gaussian System, Link 0=g09
Input=H2O2.inp
Output=H2O2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-125712.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 125713.
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 06:03:58 2019, MaxMem= 13421772800 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
O 1 AA
H 1 AH4 2 H4AA
H 2 AH4 1 H4AA 3 H4AAH8 0
Variables:
AA 1.44583
AH4 0.96725
H4AA 100.44937
H4AAH8 112.3368
NAtoms= 4 NQM= 4 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 3 4
IAtWgt= 16 16 1 1
AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250
NucSpn= 0 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460
AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000
Leave Link 101 at Fri Apr 5 06:03:58 2019, MaxMem= 13421772800 cpu: 1.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.445828
3 1 0 0.951208 0.000000 -0.175427
4 1 0 -0.361507 0.879834 1.621254
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 O 0.000000
2 O 1.445828 0.000000
3 H 0.967249 1.879697 0.000000
4 H 1.879697 0.967249 2.392779 0.000000
Stoichiometry H2O2
Framework group C2[X(H2O2)]
Deg. of freedom 4
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.722914 -0.058843
2 8 0 0.000000 -0.722914 -0.058843
3 1 0 0.790147 0.898341 0.470745
4 1 0 -0.790147 -0.898341 0.470745
---------------------------------------------------------------------
Rotational constants (GHZ): 302.3931524 26.6052275 25.7805318
Leave Link 202 at Fri Apr 5 06:03:58 2019, MaxMem= 13421772800 cpu: 0.2
(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: 6 primitive shells out of 82 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.366109326451 -0.111197460254
0.1533000000D+05 0.5198089434D-03
0.2299000000D+04 0.4020256215D-02
0.5224000000D+03 0.2071282673D-01
0.1473000000D+03 0.8101055358D-01
0.4755000000D+02 0.2359629851D+00
0.1676000000D+02 0.4426534455D+00
0.6207000000D+01 0.3570644227D+00
Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 1.366109326451 -0.111197460254
0.5224000000D+03 -0.4421150084D-04
0.1473000000D+03 -0.1225910413D-02
0.4755000000D+02 -0.1055177248D-01
0.1676000000D+02 -0.6744526326D-01
0.6207000000D+01 -0.1711986073D+00
0.6882000000D+00 0.1073298561D+01
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.366109326451 -0.111197460254
0.1752000000D+01 0.1000000000D+01
Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.366109326451 -0.111197460254
0.2384000000D+00 0.1000000000D+01
Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 1.366109326451 -0.111197460254
0.7376000000D-01 0.1000000000D+01
Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 1.366109326451 -0.111197460254
0.3446000000D+02 0.4116348957D-01
0.7749000000D+01 0.2577628359D+00
0.2280000000D+01 0.8024192744D+00
Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 1.366109326451 -0.111197460254
0.7156000000D+00 0.1000000000D+01
Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 1.366109326451 -0.111197460254
0.2140000000D+00 0.1000000000D+01
Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 1.366109326451 -0.111197460254
0.5974000000D-01 0.1000000000D+01
Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 1.366109326451 -0.111197460254
0.2314000000D+01 0.1000000000D+01
Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 1.366109326451 -0.111197460254
0.6450000000D+00 0.1000000000D+01
Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 1.366109326451 -0.111197460254
0.2140000000D+00 0.1000000000D+01
Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 1.366109326451 -0.111197460254
0.1428000000D+01 0.1000000000D+01
Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 1.366109326451 -0.111197460254
0.5000000000D+00 0.1000000000D+01
Atom O2 Shell 15 S 7 bf 47 - 47 0.000000000000 -1.366109326451 -0.111197460254
0.1533000000D+05 0.5198089434D-03
0.2299000000D+04 0.4020256215D-02
0.5224000000D+03 0.2071282673D-01
0.1473000000D+03 0.8101055358D-01
0.4755000000D+02 0.2359629851D+00
0.1676000000D+02 0.4426534455D+00
0.6207000000D+01 0.3570644227D+00
Atom O2 Shell 16 S 6 bf 48 - 48 0.000000000000 -1.366109326451 -0.111197460254
0.5224000000D+03 -0.4421150084D-04
0.1473000000D+03 -0.1225910413D-02
0.4755000000D+02 -0.1055177248D-01
0.1676000000D+02 -0.6744526326D-01
0.6207000000D+01 -0.1711986073D+00
0.6882000000D+00 0.1073298561D+01
Atom O2 Shell 17 S 1 bf 49 - 49 0.000000000000 -1.366109326451 -0.111197460254
0.1752000000D+01 0.1000000000D+01
Atom O2 Shell 18 S 1 bf 50 - 50 0.000000000000 -1.366109326451 -0.111197460254
0.2384000000D+00 0.1000000000D+01
Atom O2 Shell 19 S 1 bf 51 - 51 0.000000000000 -1.366109326451 -0.111197460254
0.7376000000D-01 0.1000000000D+01
Atom O2 Shell 20 P 3 bf 52 - 54 0.000000000000 -1.366109326451 -0.111197460254
0.3446000000D+02 0.4116348957D-01
0.7749000000D+01 0.2577628359D+00
0.2280000000D+01 0.8024192744D+00
Atom O2 Shell 21 P 1 bf 55 - 57 0.000000000000 -1.366109326451 -0.111197460254
0.7156000000D+00 0.1000000000D+01
Atom O2 Shell 22 P 1 bf 58 - 60 0.000000000000 -1.366109326451 -0.111197460254
0.2140000000D+00 0.1000000000D+01
Atom O2 Shell 23 P 1 bf 61 - 63 0.000000000000 -1.366109326451 -0.111197460254
0.5974000000D-01 0.1000000000D+01
Atom O2 Shell 24 D 1 bf 64 - 68 0.000000000000 -1.366109326451 -0.111197460254
0.2314000000D+01 0.1000000000D+01
Atom O2 Shell 25 D 1 bf 69 - 73 0.000000000000 -1.366109326451 -0.111197460254
0.6450000000D+00 0.1000000000D+01
Atom O2 Shell 26 D 1 bf 74 - 78 0.000000000000 -1.366109326451 -0.111197460254
0.2140000000D+00 0.1000000000D+01
Atom O2 Shell 27 F 1 bf 79 - 85 0.000000000000 -1.366109326451 -0.111197460254
0.1428000000D+01 0.1000000000D+01
Atom O2 Shell 28 F 1 bf 86 - 92 0.000000000000 -1.366109326451 -0.111197460254
0.5000000000D+00 0.1000000000D+01
Atom H3 Shell 29 S 3 bf 93 - 93 1.493160871794 1.697617594760 0.889579682035
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 30 S 1 bf 94 - 94 1.493160871794 1.697617594760 0.889579682035
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 31 S 1 bf 95 - 95 1.493160871794 1.697617594760 0.889579682035
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 32 S 1 bf 96 - 96 1.493160871794 1.697617594760 0.889579682035
0.2526000000D-01 0.1000000000D+01
Atom H3 Shell 33 P 1 bf 97 - 99 1.493160871794 1.697617594760 0.889579682035
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 34 P 1 bf 100 - 102 1.493160871794 1.697617594760 0.889579682035
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 35 P 1 bf 103 - 105 1.493160871794 1.697617594760 0.889579682035
0.1020000000D+00 0.1000000000D+01
Atom H3 Shell 36 D 1 bf 106 - 110 1.493160871794 1.697617594760 0.889579682035
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 37 D 1 bf 111 - 115 1.493160871794 1.697617594760 0.889579682035
0.2470000000D+00 0.1000000000D+01
Atom H4 Shell 38 S 3 bf 116 - 116 -1.493160871794 -1.697617594760 0.889579682035
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H4 Shell 39 S 1 bf 117 - 117 -1.493160871794 -1.697617594760 0.889579682035
0.3258000000D+00 0.1000000000D+01
Atom H4 Shell 40 S 1 bf 118 - 118 -1.493160871794 -1.697617594760 0.889579682035
0.1027000000D+00 0.1000000000D+01
Atom H4 Shell 41 S 1 bf 119 - 119 -1.493160871794 -1.697617594760 0.889579682035
0.2526000000D-01 0.1000000000D+01
Atom H4 Shell 42 P 1 bf 120 - 122 -1.493160871794 -1.697617594760 0.889579682035
0.1407000000D+01 0.1000000000D+01
Atom H4 Shell 43 P 1 bf 123 - 125 -1.493160871794 -1.697617594760 0.889579682035
0.3880000000D+00 0.1000000000D+01
Atom H4 Shell 44 P 1 bf 126 - 128 -1.493160871794 -1.697617594760 0.889579682035
0.1020000000D+00 0.1000000000D+01
Atom H4 Shell 45 D 1 bf 129 - 133 -1.493160871794 -1.697617594760 0.889579682035
0.1057000000D+01 0.1000000000D+01
Atom H4 Shell 46 D 1 bf 134 - 138 -1.493160871794 -1.697617594760 0.889579682035
0.2470000000D+00 0.1000000000D+01
There are 80 symmetry adapted cartesian basis functions of A symmetry.
There are 80 symmetry adapted cartesian basis functions of B symmetry.
There are 69 symmetry adapted basis functions of A symmetry.
There are 69 symmetry adapted basis functions of B symmetry.
138 basis functions, 198 primitive gaussians, 160 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 36.9032276141 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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 06:03:59 2019, MaxMem= 13421772800 cpu: 1.2
(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.
One-electron integral symmetry used in STVInt
NBasis= 138 RedAO= T EigKep= 1.78D-04 NBF= 69 69
NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 69 69
Leave Link 302 at Fri Apr 5 06:03:59 2019, MaxMem= 13421772800 cpu: 4.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 06:03:59 2019, MaxMem= 13421772800 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -150.937912721601
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B)
Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
(A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A)
(B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A)
(A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B)
(B) (A) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B)
(B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B)
(A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
(A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A)
(A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B)
(B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A)
(A) (B) (B) (A) (B) (B) (A) (A) (B)
The electronic state of the initial guess is 1-A.
Leave Link 401 at Fri Apr 5 06:03:59 2019, MaxMem= 13421772800 cpu: 6.1
(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=69129234.
IVT= 100530 IEndB= 100530 NGot= 13421772800 MDV= 13375646511
LenX= 13375646511 LenY= 13375620470
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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -150.778435651264
DIIS: error= 2.98D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -150.778435651264 IErMin= 1 ErrMin= 2.98D-02
ErrMax= 2.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-01 BMatP= 2.26D-01
IDIUse=3 WtCom= 7.02D-01 WtEn= 2.98D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.508 Goal= None Shift= 0.000
GapD= 0.508 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=1.33D-03 MaxDP=2.88D-02 OVMax= 6.12D-02
Cycle 2 Pass 1 IDiag 1:
E= -150.830557281107 Delta-E= -0.052121629843 Rises=F Damp=F
DIIS: error= 8.68D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -150.830557281107 IErMin= 2 ErrMin= 8.68D-03
ErrMax= 8.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-02 BMatP= 2.26D-01
IDIUse=3 WtCom= 9.13D-01 WtEn= 8.68D-02
Coeff-Com: 0.101D+00 0.899D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.919D-01 0.908D+00
Gap= 0.547 Goal= None Shift= 0.000
RMSDP=6.65D-04 MaxDP=2.51D-02 DE=-5.21D-02 OVMax= 2.72D-02
Cycle 3 Pass 1 IDiag 1:
E= -150.838127338088 Delta-E= -0.007570056981 Rises=F Damp=F
DIIS: error= 4.04D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -150.838127338088 IErMin= 3 ErrMin= 4.04D-03
ErrMax= 4.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-03 BMatP= 1.52D-02
IDIUse=3 WtCom= 9.60D-01 WtEn= 4.04D-02
Coeff-Com: -0.209D-01 0.252D+00 0.769D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.200D-01 0.242D+00 0.778D+00
Gap= 0.518 Goal= None Shift= 0.000
RMSDP=1.49D-04 MaxDP=3.76D-03 DE=-7.57D-03 OVMax= 8.67D-03
Cycle 4 Pass 1 IDiag 1:
E= -150.839463486861 Delta-E= -0.001336148773 Rises=F Damp=F
DIIS: error= 3.90D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -150.839463486861 IErMin= 4 ErrMin= 3.90D-04
ErrMax= 3.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 2.16D-03
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03
Coeff-Com: -0.160D-02-0.122D-01 0.106D-01 0.100D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.159D-02-0.122D-01 0.105D-01 0.100D+01
Gap= 0.520 Goal= None Shift= 0.000
RMSDP=2.15D-05 MaxDP=3.64D-04 DE=-1.34D-03 OVMax= 1.25D-03
Cycle 5 Pass 1 IDiag 1:
E= -150.839484617840 Delta-E= -0.000021130979 Rises=F Damp=F
DIIS: error= 1.32D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -150.839484617840 IErMin= 5 ErrMin= 1.32D-04
ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 1.51D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
Coeff-Com: 0.168D-02-0.167D-01-0.585D-01-0.163D+00 0.124D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.167D-02-0.167D-01-0.584D-01-0.163D+00 0.124D+01
Gap= 0.520 Goal= None Shift= 0.000
RMSDP=1.17D-05 MaxDP=1.90D-04 DE=-2.11D-05 OVMax= 7.62D-04
Cycle 6 Pass 1 IDiag 1:
E= -150.839488086829 Delta-E= -0.000003468989 Rises=F Damp=F
DIIS: error= 2.43D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -150.839488086829 IErMin= 6 ErrMin= 2.43D-05
ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-08 BMatP= 1.42D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.452D-03 0.565D-02 0.201D-01 0.226D-01-0.459D+00 0.141D+01
Coeff: -0.452D-03 0.565D-02 0.201D-01 0.226D-01-0.459D+00 0.141D+01
Gap= 0.520 Goal= None Shift= 0.000
RMSDP=3.38D-06 MaxDP=5.90D-05 DE=-3.47D-06 OVMax= 2.30D-04
Cycle 7 Pass 1 IDiag 1:
E= -150.839488288598 Delta-E= -0.000000201768 Rises=F Damp=F
DIIS: error= 3.81D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -150.839488288598 IErMin= 7 ErrMin= 3.81D-06
ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 6.72D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.596D-04-0.897D-03-0.365D-02-0.176D-02 0.852D-01-0.376D+00
Coeff-Com: 0.130D+01
Coeff: 0.596D-04-0.897D-03-0.365D-02-0.176D-02 0.852D-01-0.376D+00
Coeff: 0.130D+01
Gap= 0.520 Goal= None Shift= 0.000
RMSDP=6.28D-07 MaxDP=1.23D-05 DE=-2.02D-07 OVMax= 5.07D-05
Cycle 8 Pass 1 IDiag 1:
E= -150.839488296052 Delta-E= -0.000000007455 Rises=F Damp=F
DIIS: error= 1.72D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -150.839488296052 IErMin= 8 ErrMin= 1.72D-06
ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-10 BMatP= 2.25D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.722D-06 0.115D-03 0.672D-03-0.226D-02-0.104D-01 0.107D+00
Coeff-Com: -0.738D+00 0.164D+01
Coeff: -0.722D-06 0.115D-03 0.672D-03-0.226D-02-0.104D-01 0.107D+00
Coeff: -0.738D+00 0.164D+01
Gap= 0.520 Goal= None Shift= 0.000
RMSDP=2.79D-07 MaxDP=5.02D-06 DE=-7.45D-09 OVMax= 3.03D-05
Cycle 9 Pass 1 IDiag 1:
E= -150.839488297406 Delta-E= -0.000000001354 Rises=F Damp=F
DIIS: error= 6.46D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -150.839488297406 IErMin= 9 ErrMin= 6.46D-07
ErrMax= 6.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 3.08D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.675D-05 0.410D-04 0.448D-04 0.178D-02-0.538D-02-0.144D-01
Coeff-Com: 0.280D+00-0.955D+00 0.169D+01
Coeff: -0.675D-05 0.410D-04 0.448D-04 0.178D-02-0.538D-02-0.144D-01
Coeff: 0.280D+00-0.955D+00 0.169D+01
Gap= 0.520 Goal= None Shift= 0.000
RMSDP=1.22D-07 MaxDP=2.12D-06 DE=-1.35D-09 OVMax= 1.40D-05
Cycle 10 Pass 1 IDiag 1:
E= -150.839488297604 Delta-E= -0.000000000198 Rises=F Damp=F
DIIS: error= 1.82D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -150.839488297604 IErMin=10 ErrMin= 1.82D-07
ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-12 BMatP= 3.83D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.228D-05-0.302D-04-0.104D-03-0.838D-04 0.247D-02-0.747D-02
Coeff-Com: -0.171D-02 0.888D-01-0.512D+00 0.143D+01
Coeff: 0.228D-05-0.302D-04-0.104D-03-0.838D-04 0.247D-02-0.747D-02
Coeff: -0.171D-02 0.888D-01-0.512D+00 0.143D+01
Gap= 0.520 Goal= None Shift= 0.000
RMSDP=3.90D-08 MaxDP=6.75D-07 DE=-1.98D-10 OVMax= 4.36D-06
Cycle 11 Pass 1 IDiag 1:
E= -150.839488297615 Delta-E= -0.000000000011 Rises=F Damp=F
DIIS: error= 2.15D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -150.839488297615 IErMin=11 ErrMin= 2.15D-08
ErrMax= 2.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-14 BMatP= 3.01D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.701D-07 0.254D-05 0.148D-04-0.378D-04-0.252D-03 0.172D-02
Coeff-Com: -0.101D-01 0.249D-01 0.289D-02-0.224D+00 0.120D+01
Coeff: -0.701D-07 0.254D-05 0.148D-04-0.378D-04-0.252D-03 0.172D-02
Coeff: -0.101D-01 0.249D-01 0.289D-02-0.224D+00 0.120D+01
Gap= 0.520 Goal= None Shift= 0.000
RMSDP=4.35D-09 MaxDP=6.59D-08 DE=-1.09D-11 OVMax= 4.16D-07
SCF Done: E(ROHF) = -150.839488298 A.U. after 11 cycles
NFock= 11 Conv=0.43D-08 -V/T= 2.0018
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.505639630093D+02 PE=-4.320390915629D+02 EE= 9.373241264195D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Fri Apr 5 06:04:01 2019, MaxMem= 13421772800 cpu: 41.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 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= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.19D-04
Largest core mixing into a valence orbital is 2.07D-05
Largest valence mixing into a core orbital is 1.19D-04
Largest core mixing into a valence orbital is 2.07D-05
Range of M.O.s used for correlation: 3 138
NBasis= 138 NAE= 9 NBE= 9 NFC= 2 NFV= 0
NROrb= 136 NOA= 7 NOB= 7 NVA= 129 NVB= 129
**** Warning!!: The largest alpha MO coefficient is 0.13552179D+02
**** Warning!!: The largest beta MO coefficient is 0.13552179D+02
Singles contribution to E2= -0.3344106522D-14
Leave Link 801 at Fri Apr 5 06:04:01 2019, MaxMem= 13421772800 cpu: 10.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 13421084231
LASXX= 4231711 LTotXX= 4231711 LenRXX= 8568411
LTotAB= 4336700 MaxLAS= 6523104 LenRXY= 0
NonZer= 12800122 LenScr= 19660800 LnRSAI= 6523104
LnScr1= 10092544 LExtra= 0 Total= 44844859
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 7.
(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= 4 MOrb= 7 LenV= 13421084231
LASXX= 4231711 LTotXX= 4231711 LenRXX= 8135026
LTotAB= 3903315 MaxLAS= 6523104 LenRXY= 0
NonZer= 12366737 LenScr= 19005440 LnRSAI= 6523104
LnScr1= 10092544 LExtra= 0 Total= 43756114
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 7.
(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 = 0.1603680320D-01 E2= -0.6300596843D-01
alpha-beta T2 = 0.9327136471D-01 E2= -0.3824338359D+00
beta-beta T2 = 0.1603680320D-01 E2= -0.6300596843D-01
ANorm= 0.1060822780D+01
E2 = -0.5084457727D+00 EUMP2 = -0.15134793407033D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.15083948830D+03 E(PMP2)= -0.15134793407D+03
Leave Link 804 at Fri Apr 5 06:04:04 2019, MaxMem= 13421772800 cpu: 58.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=69030250.
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= 9591 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= 140
NAB= 49 NAA= 21 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
MP4(R+Q)= 0.12457625D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.0823973D-01 conv= 1.00D-05.
RLE energy= -0.4978788099
E3= -0.16663892D-02 EROMP3= -0.15134960046D+03
E4(SDQ)= -0.57642383D-02 ROMP4(SDQ)= -0.15135536470D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.49765454 E(Corr)= -151.33714283
NORM(A)= 0.10575431D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.9269821D-01 conv= 1.00D-05.
RLE energy= -0.4982694583
DE(Corr)= -0.49934334 E(CORR)= -151.33883163 Delta=-1.69D-03
NORM(A)= 0.10574637D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.7667965D-01 conv= 1.00D-05.
RLE energy= -0.5059977581
DE(Corr)= -0.50284144 E(CORR)= -151.34232974 Delta=-3.50D-03
NORM(A)= 0.10604227D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.4775910D-01 conv= 1.00D-05.
RLE energy= -0.5161473326
DE(Corr)= -0.50679981 E(CORR)= -151.34628811 Delta=-3.96D-03
NORM(A)= 0.10675849D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 5.7981853D-02 conv= 1.00D-05.
RLE energy= -0.5145351199
DE(Corr)= -0.51622896 E(CORR)= -151.35571726 Delta=-9.43D-03
NORM(A)= 0.10664093D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.7499944D-03 conv= 1.00D-05.
RLE energy= -0.5146406797
DE(Corr)= -0.51448319 E(CORR)= -151.35397148 Delta= 1.75D-03
NORM(A)= 0.10665690D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.9128513D-03 conv= 1.00D-05.
RLE energy= -0.5146232186
DE(Corr)= -0.51462705 E(CORR)= -151.35411535 Delta=-1.44D-04
NORM(A)= 0.10665793D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.0203264D-03 conv= 1.00D-05.
RLE energy= -0.5146305486
DE(Corr)= -0.51463343 E(CORR)= -151.35412173 Delta=-6.38D-06
NORM(A)= 0.10665805D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.4739614D-04 conv= 1.00D-05.
RLE energy= -0.5146288923
DE(Corr)= -0.51462648 E(CORR)= -151.35411478 Delta= 6.95D-06
NORM(A)= 0.10665814D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.9689373D-04 conv= 1.00D-05.
RLE energy= -0.5146271771
DE(Corr)= -0.51462840 E(CORR)= -151.35411669 Delta=-1.92D-06
NORM(A)= 0.10665806D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.2110474D-04 conv= 1.00D-05.
RLE energy= -0.5146283310
DE(Corr)= -0.51462796 E(CORR)= -151.35411625 Delta= 4.39D-07
NORM(A)= 0.10665812D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.2427303D-05 conv= 1.00D-05.
RLE energy= -0.5146282101
DE(Corr)= -0.51462822 E(CORR)= -151.35411652 Delta=-2.63D-07
NORM(A)= 0.10665814D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.0269044D-05 conv= 1.00D-05.
RLE energy= -0.5146285152
DE(Corr)= -0.51462841 E(CORR)= -151.35411671 Delta=-1.89D-07
NORM(A)= 0.10665817D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.4332208D-05 conv= 1.00D-05.
RLE energy= -0.5146284933
DE(Corr)= -0.51462846 E(CORR)= -151.35411676 Delta=-5.46D-08
NORM(A)= 0.10665818D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.2162154D-06 conv= 1.00D-05.
RLE energy= -0.5146285230
DE(Corr)= -0.51462851 E(CORR)= -151.35411681 Delta=-5.10D-08
NORM(A)= 0.10665819D+01
CI/CC converged in 15 iterations to DelEn=-5.10D-08 Conv= 1.00D-07 ErrA1= 6.22D-06 Conv= 1.00D-05
Largest amplitude= 4.64D-02
Time for triples= 13695.16 seconds.
T4(CCSD)= -0.20840478D-01
T5(CCSD)= 0.76419425D-03
CCSD(T)= -0.15137419310D+03
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 06:16:01 2019, MaxMem= 13421772800 cpu: 16616.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B)
(B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A)
(A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B)
(A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B)
(B) (A) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B)
(B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B)
(A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
(B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B)
(B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A)
(A) (B) (B) (A) (B) (B) (A) (A) (B)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -20.63340 -20.63311 -1.47870 -1.21446 -0.71628
Alpha occ. eigenvalues -- -0.71159 -0.61164 -0.51846 -0.48751
Alpha virt. eigenvalues -- 0.03254 0.04172 0.11063 0.13176 0.15753
Alpha virt. eigenvalues -- 0.17028 0.18730 0.19416 0.19918 0.22639
Alpha virt. eigenvalues -- 0.25140 0.27558 0.32329 0.34229 0.34394
Alpha virt. eigenvalues -- 0.36982 0.37233 0.43444 0.45052 0.61639
Alpha virt. eigenvalues -- 0.64448 0.69957 0.72341 0.76532 0.78132
Alpha virt. eigenvalues -- 0.78681 0.79527 0.80625 0.83672 0.86309
Alpha virt. eigenvalues -- 0.90267 0.93502 0.93863 0.95521 0.99050
Alpha virt. eigenvalues -- 0.99850 1.01379 1.01783 1.02596 1.04820
Alpha virt. eigenvalues -- 1.10397 1.15648 1.23818 1.30860 1.35249
Alpha virt. eigenvalues -- 1.37837 1.44982 1.52742 1.54637 1.56540
Alpha virt. eigenvalues -- 1.67668 1.83164 1.94039 1.99357 2.03056
Alpha virt. eigenvalues -- 2.11707 2.11971 2.24168 2.24851 2.26556
Alpha virt. eigenvalues -- 2.30929 2.36379 2.39267 2.43872 2.49036
Alpha virt. eigenvalues -- 2.53411 2.57405 2.59126 2.65077 2.71145
Alpha virt. eigenvalues -- 2.72482 2.79141 2.81303 2.93555 2.93903
Alpha virt. eigenvalues -- 3.15685 3.19978 3.21642 3.28255 3.72486
Alpha virt. eigenvalues -- 3.81436 4.11046 4.16671 4.20815 4.22593
Alpha virt. eigenvalues -- 4.27093 4.32309 4.44361 4.46111 4.47309
Alpha virt. eigenvalues -- 4.55331 4.73464 4.76212 4.90905 5.05092
Alpha virt. eigenvalues -- 5.19805 5.29308 5.30283 5.41678 5.41851
Alpha virt. eigenvalues -- 5.83593 6.17903 6.37385 6.39551 6.47010
Alpha virt. eigenvalues -- 6.62031 6.64893 6.74039 6.93014 6.94954
Alpha virt. eigenvalues -- 7.08029 7.17586 7.19328 7.22017 7.23620
Alpha virt. eigenvalues -- 7.24995 7.26070 7.28451 7.34261 7.42301
Alpha virt. eigenvalues -- 7.55133 7.58444 7.82775 8.01719 8.15772
Alpha virt. eigenvalues -- 8.46442 8.54407 14.28124 15.36434
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -20.63340 -20.63311 -1.47870 -1.21446 -0.71628
1 1 O 1S 0.69072 0.69075 -0.14313 -0.14559 0.01368
2 2S -0.00651 -0.00633 0.34781 0.36041 -0.03961
3 3S 0.03057 0.03087 0.09405 0.10205 -0.01043
4 4S 0.00071 -0.00035 0.19286 0.24575 -0.07681
5 5S 0.00040 -0.00196 0.01663 0.01959 -0.00351
6 6PX 0.00087 0.00087 0.01572 0.03668 0.08752
7 6PY -0.00096 -0.00112 -0.03716 0.04520 0.10900
8 6PZ 0.00067 0.00065 0.01367 0.02078 0.17054
9 7PX -0.00075 -0.00077 0.02265 0.04820 0.10264
10 7PY 0.00066 0.00150 -0.05519 0.05370 0.13998
11 7PZ -0.00065 -0.00054 0.01914 0.02796 0.21166
12 8PX -0.00047 -0.00041 0.00356 0.01261 0.04419
13 8PY -0.00103 0.00015 -0.01444 0.01683 0.07395
14 8PZ 0.00001 -0.00029 0.00675 0.00894 0.11174
15 9PX 0.00002 -0.00001 0.00128 0.00210 0.00542
16 9PY -0.00022 0.00037 0.00091 0.00212 -0.00016
17 9PZ 0.00010 -0.00003 0.00136 0.00159 0.00580
18 10D 0 0.00005 0.00001 -0.00194 0.00127 0.00292
19 10D+1 0.00001 0.00002 0.00174 0.00280 0.00529
20 10D-1 0.00000 0.00000 -0.00014 0.00086 -0.00115
21 10D+2 0.00010 0.00004 -0.00192 0.00446 0.00664
22 10D-2 0.00000 0.00001 0.00031 0.00068 0.00236
23 11D 0 0.00005 0.00060 -0.00677 0.00268 0.00955
24 11D+1 -0.00030 -0.00031 0.00404 0.00628 0.01023
25 11D-1 -0.00003 -0.00008 -0.00046 0.00189 -0.00696
26 11D+2 -0.00020 0.00081 -0.00806 0.01033 0.01780
27 11D-2 -0.00014 -0.00014 0.00062 0.00154 0.00384
28 12D 0 -0.00037 0.00007 -0.00136 0.00131 0.00732
29 12D+1 -0.00011 -0.00006 -0.00200 -0.00147 0.00029
30 12D-1 -0.00015 -0.00006 -0.00077 -0.00059 -0.00100
31 12D+2 -0.00057 0.00001 -0.00209 0.00035 0.00831
32 12D-2 0.00017 -0.00017 0.00173 -0.00039 -0.00169
33 13F 0 0.00002 0.00000 -0.00056 -0.00069 -0.00230
34 13F+1 0.00000 0.00000 0.00033 0.00022 0.00106
35 13F-1 0.00002 -0.00010 0.00171 -0.00045 -0.00119
36 13F+2 -0.00001 0.00000 0.00066 0.00093 -0.00058
37 13F-2 0.00000 0.00002 0.00012 0.00066 0.00121
38 13F+3 -0.00001 0.00001 0.00044 0.00008 0.00005
39 13F-3 0.00003 -0.00011 0.00227 -0.00014 -0.00116
40 14F 0 -0.00002 0.00008 -0.00077 -0.00019 -0.00169
41 14F+1 -0.00003 -0.00002 -0.00016 0.00020 0.00053
42 14F-1 0.00015 -0.00022 0.00191 -0.00029 -0.00360
43 14F+2 -0.00009 -0.00004 -0.00022 0.00075 -0.00055
44 14F-2 -0.00001 -0.00008 0.00057 0.00051 -0.00128
45 14F+3 -0.00004 -0.00001 -0.00040 0.00028 0.00127
46 14F-3 0.00015 -0.00036 0.00239 -0.00045 -0.00325
47 2 O 1S 0.69072 -0.69075 -0.14313 0.14559 0.01368
48 2S -0.00651 0.00633 0.34781 -0.36041 -0.03961
49 3S 0.03057 -0.03087 0.09405 -0.10205 -0.01043
50 4S 0.00071 0.00035 0.19286 -0.24575 -0.07681
51 5S 0.00040 0.00196 0.01663 -0.01959 -0.00351
52 6PX -0.00087 0.00087 -0.01572 0.03668 -0.08752
53 6PY 0.00096 -0.00112 0.03716 0.04520 -0.10900
54 6PZ 0.00067 -0.00065 0.01367 -0.02078 0.17054
55 7PX 0.00075 -0.00077 -0.02265 0.04820 -0.10264
56 7PY -0.00066 0.00150 0.05519 0.05370 -0.13998
57 7PZ -0.00065 0.00054 0.01914 -0.02796 0.21166
58 8PX 0.00047 -0.00041 -0.00356 0.01261 -0.04419
59 8PY 0.00103 0.00015 0.01444 0.01683 -0.07395
60 8PZ 0.00001 0.00029 0.00675 -0.00894 0.11174
61 9PX -0.00002 -0.00001 -0.00128 0.00210 -0.00542
62 9PY 0.00022 0.00037 -0.00091 0.00212 0.00016
63 9PZ 0.00010 0.00003 0.00136 -0.00159 0.00580
64 10D 0 0.00005 -0.00001 -0.00194 -0.00127 0.00292
65 10D+1 -0.00001 0.00002 -0.00174 0.00280 -0.00529
66 10D-1 0.00000 0.00000 0.00014 0.00086 0.00115
67 10D+2 0.00010 -0.00004 -0.00192 -0.00446 0.00664
68 10D-2 0.00000 -0.00001 0.00031 -0.00068 0.00236
69 11D 0 0.00005 -0.00060 -0.00677 -0.00268 0.00955
70 11D+1 0.00030 -0.00031 -0.00404 0.00628 -0.01023
71 11D-1 0.00003 -0.00008 0.00046 0.00189 0.00696
72 11D+2 -0.00020 -0.00081 -0.00806 -0.01033 0.01780
73 11D-2 -0.00014 0.00014 0.00062 -0.00154 0.00384
74 12D 0 -0.00037 -0.00007 -0.00136 -0.00131 0.00732
75 12D+1 0.00011 -0.00006 0.00200 -0.00147 -0.00029
76 12D-1 0.00015 -0.00006 0.00077 -0.00059 0.00100
77 12D+2 -0.00057 -0.00001 -0.00209 -0.00035 0.00831
78 12D-2 0.00017 0.00017 0.00173 0.00039 -0.00169
79 13F 0 0.00002 0.00000 -0.00056 0.00069 -0.00230
80 13F+1 0.00000 0.00000 -0.00033 0.00022 -0.00106
81 13F-1 -0.00002 -0.00010 -0.00171 -0.00045 0.00119
82 13F+2 -0.00001 0.00000 0.00066 -0.00093 -0.00058
83 13F-2 0.00000 -0.00002 0.00012 -0.00066 0.00121
84 13F+3 0.00001 0.00001 -0.00044 0.00008 -0.00005
85 13F-3 -0.00003 -0.00011 -0.00227 -0.00014 0.00116
86 14F 0 -0.00002 -0.00008 -0.00077 0.00019 -0.00169
87 14F+1 0.00003 -0.00002 0.00016 0.00020 -0.00053
88 14F-1 -0.00015 -0.00022 -0.00191 -0.00029 0.00360
89 14F+2 -0.00009 0.00004 -0.00022 -0.00075 -0.00055
90 14F-2 -0.00001 0.00008 0.00057 -0.00051 -0.00128
91 14F+3 0.00004 -0.00001 0.00040 0.00028 -0.00127
92 14F-3 -0.00015 -0.00036 -0.00239 -0.00045 0.00325
93 3 H 1S 0.00037 0.00030 0.05580 0.08187 0.10567
94 2S 0.00130 0.00149 0.04525 0.08053 0.17448
95 3S -0.00052 0.00052 -0.01901 -0.01552 0.03081
96 4S 0.00001 -0.00003 -0.00104 -0.00323 -0.00024
97 5PX -0.00015 -0.00012 -0.00708 -0.00992 -0.01047
98 5PY -0.00011 -0.00003 -0.00282 -0.00141 0.00076
99 5PZ -0.00009 -0.00008 -0.00464 -0.00665 -0.00386
100 6PX -0.00062 -0.00069 -0.00578 -0.00938 -0.02743
101 6PY 0.00004 0.00010 -0.00421 0.00085 0.00267
102 6PZ -0.00042 -0.00048 -0.00333 -0.00676 -0.00882
103 7PX -0.00004 -0.00017 0.00541 0.00668 -0.00103
104 7PY 0.00023 0.00009 0.00210 0.00260 0.00375
105 7PZ -0.00002 -0.00013 0.00413 0.00390 0.00163
106 8D 0 0.00001 -0.00003 -0.00017 -0.00008 -0.00121
107 8D+1 -0.00005 -0.00003 0.00113 0.00251 0.00359
108 8D-1 0.00001 -0.00002 0.00067 0.00027 -0.00031
109 8D+2 -0.00002 -0.00007 0.00077 0.00186 0.00383
110 8D-2 0.00002 -0.00002 0.00110 0.00043 -0.00016
111 9D 0 0.00008 0.00002 0.00037 0.00056 -0.00203
112 9D+1 0.00025 0.00022 -0.00029 -0.00039 0.00063
113 9D-1 0.00009 -0.00001 0.00095 -0.00048 -0.00153
114 9D+2 0.00035 0.00020 0.00073 0.00012 0.00191
115 9D-2 0.00008 -0.00001 0.00132 -0.00093 -0.00151
116 4 H 1S 0.00037 -0.00030 0.05580 -0.08187 0.10567
117 2S 0.00130 -0.00149 0.04525 -0.08053 0.17448
118 3S -0.00052 -0.00052 -0.01901 0.01552 0.03081
119 4S 0.00001 0.00003 -0.00104 0.00323 -0.00024
120 5PX 0.00015 -0.00012 0.00708 -0.00992 0.01047
121 5PY 0.00011 -0.00003 0.00282 -0.00141 -0.00076
122 5PZ -0.00009 0.00008 -0.00464 0.00665 -0.00386
123 6PX 0.00062 -0.00069 0.00578 -0.00938 0.02743
124 6PY -0.00004 0.00010 0.00421 0.00085 -0.00267
125 6PZ -0.00042 0.00048 -0.00333 0.00676 -0.00882
126 7PX 0.00004 -0.00017 -0.00541 0.00668 0.00103
127 7PY -0.00023 0.00009 -0.00210 0.00260 -0.00375
128 7PZ -0.00002 0.00013 0.00413 -0.00390 0.00163
129 8D 0 0.00001 0.00003 -0.00017 0.00008 -0.00121
130 8D+1 0.00005 -0.00003 -0.00113 0.00251 -0.00359
131 8D-1 -0.00001 -0.00002 -0.00067 0.00027 0.00031
132 8D+2 -0.00002 0.00007 0.00077 -0.00186 0.00383
133 8D-2 0.00002 0.00002 0.00110 -0.00043 -0.00016
134 9D 0 0.00008 -0.00002 0.00037 -0.00056 -0.00203
135 9D+1 -0.00025 0.00022 0.00029 -0.00039 -0.00063
136 9D-1 -0.00009 -0.00001 -0.00095 -0.00048 0.00153
137 9D+2 0.00035 -0.00020 0.00073 -0.00012 0.00191
138 9D-2 0.00008 0.00001 0.00132 0.00093 -0.00151
6 7 8 9 10
O O O O V
Eigenvalues -- -0.71159 -0.61164 -0.51846 -0.48751 0.03254
1 1 O 1S 0.04710 -0.02833 0.02972 0.01771 -0.01515
2 2S -0.12461 0.07633 -0.08029 -0.04849 0.03936
3 3S -0.03702 0.02505 -0.02574 -0.01501 0.01014
4 4S -0.23101 0.13612 -0.14204 -0.09217 0.36821
5 5S -0.04808 0.02012 -0.04682 -0.03856 1.40440
6 6PX 0.21124 0.04585 0.22317 -0.07072 0.01341
7 6PY -0.02414 0.18545 -0.10052 -0.00927 0.01670
8 6PZ 0.03945 -0.14889 -0.07634 0.25873 0.01413
9 7PX 0.25811 0.06056 0.27717 -0.09237 0.03994
10 7PY -0.02979 0.24237 -0.13323 -0.01121 0.03350
11 7PZ 0.04303 -0.18648 -0.10010 0.32472 0.02763
12 8PX 0.13486 0.06622 0.20414 -0.08368 0.17655
13 8PY 0.01409 0.16401 -0.09398 -0.00517 0.07390
14 8PZ 0.00579 -0.11272 -0.08276 0.24825 0.14748
15 9PX 0.00818 0.00590 0.02196 -0.01103 0.18442
16 9PY 0.00670 0.01555 -0.01018 0.00077 0.15901
17 9PZ 0.00154 -0.00855 -0.00925 0.03294 0.09302
18 10D 0 -0.00166 0.00133 -0.00367 0.00246 -0.00001
19 10D+1 0.00467 -0.00077 0.00261 0.00359 -0.00031
20 10D-1 0.00065 0.00403 0.00095 0.00112 -0.00029
21 10D+2 0.00277 0.00596 0.00117 -0.00015 -0.00020
22 10D-2 -0.00279 0.00180 0.00047 0.00168 -0.00003
23 11D 0 -0.00143 0.00514 -0.00945 0.00674 -0.00036
24 11D+1 0.00746 0.00077 0.00537 0.00748 0.01556
25 11D-1 -0.00015 0.01313 0.00321 0.00587 0.00326
26 11D+2 0.00705 0.01982 0.00051 -0.00084 0.00992
27 11D-2 -0.01307 0.00679 0.00232 0.00497 0.00617
28 12D 0 0.00581 0.00734 -0.00496 0.00575 -0.01778
29 12D+1 0.00012 0.00839 0.00223 -0.00246 0.02382
30 12D-1 0.00343 0.00689 -0.00012 -0.00530 0.02035
31 12D+2 0.00630 0.02134 -0.00394 0.00128 0.01125
32 12D-2 -0.00344 -0.00316 -0.00791 0.00295 0.04915
33 13F 0 -0.00105 0.00097 -0.00035 -0.00044 -0.00047
34 13F+1 -0.00083 -0.00126 -0.00105 0.00241 0.00039
35 13F-1 0.00019 -0.00222 0.00069 0.00070 -0.00032
36 13F+2 0.00127 0.00145 0.00210 0.00013 0.00044
37 13F-2 -0.00007 0.00090 -0.00028 0.00039 -0.00014
38 13F+3 -0.00193 -0.00017 0.00074 0.00065 0.00014
39 13F-3 0.00070 -0.00165 0.00145 -0.00003 -0.00011
40 14F 0 -0.00035 0.00189 0.00099 0.00029 -0.00381
41 14F+1 -0.00099 0.00052 -0.00011 0.00094 0.00094
42 14F-1 -0.00088 -0.00208 0.00086 -0.00002 0.00292
43 14F+2 0.00071 0.00380 0.00196 0.00106 0.00313
44 14F-2 -0.00072 0.00066 -0.00077 0.00155 0.00713
45 14F+3 -0.00294 0.00125 0.00093 0.00216 0.00398
46 14F-3 -0.00139 -0.00229 0.00175 0.00005 0.00638
47 2 O 1S -0.04710 -0.02833 0.02972 -0.01771 -0.01515
48 2S 0.12461 0.07633 -0.08029 0.04849 0.03936
49 3S 0.03702 0.02505 -0.02574 0.01501 0.01014
50 4S 0.23101 0.13612 -0.14204 0.09217 0.36821
51 5S 0.04808 0.02012 -0.04682 0.03856 1.40440
52 6PX 0.21124 -0.04585 -0.22317 -0.07072 -0.01341
53 6PY -0.02414 -0.18545 0.10052 -0.00927 -0.01670
54 6PZ -0.03945 -0.14889 -0.07634 -0.25873 0.01413
55 7PX 0.25811 -0.06056 -0.27717 -0.09237 -0.03994
56 7PY -0.02979 -0.24237 0.13323 -0.01121 -0.03350
57 7PZ -0.04303 -0.18648 -0.10010 -0.32472 0.02763
58 8PX 0.13486 -0.06622 -0.20414 -0.08368 -0.17655
59 8PY 0.01409 -0.16401 0.09398 -0.00517 -0.07390
60 8PZ -0.00579 -0.11272 -0.08276 -0.24825 0.14748
61 9PX 0.00818 -0.00590 -0.02196 -0.01103 -0.18442
62 9PY 0.00670 -0.01555 0.01018 0.00077 -0.15901
63 9PZ -0.00154 -0.00855 -0.00925 -0.03294 0.09302
64 10D 0 0.00166 0.00133 -0.00367 -0.00246 -0.00001
65 10D+1 0.00467 0.00077 -0.00261 0.00359 0.00031
66 10D-1 0.00065 -0.00403 -0.00095 0.00112 0.00029
67 10D+2 -0.00277 0.00596 0.00117 0.00015 -0.00020
68 10D-2 0.00279 0.00180 0.00047 -0.00168 -0.00003
69 11D 0 0.00143 0.00514 -0.00945 -0.00674 -0.00036
70 11D+1 0.00746 -0.00077 -0.00537 0.00748 -0.01556
71 11D-1 -0.00015 -0.01313 -0.00321 0.00587 -0.00326
72 11D+2 -0.00705 0.01982 0.00051 0.00084 0.00992
73 11D-2 0.01307 0.00679 0.00232 -0.00497 0.00617
74 12D 0 -0.00581 0.00734 -0.00496 -0.00575 -0.01778
75 12D+1 0.00012 -0.00839 -0.00223 -0.00246 -0.02382
76 12D-1 0.00343 -0.00689 0.00012 -0.00530 -0.02035
77 12D+2 -0.00630 0.02134 -0.00394 -0.00128 0.01125
78 12D-2 0.00344 -0.00316 -0.00791 -0.00295 0.04915
79 13F 0 0.00105 0.00097 -0.00035 0.00044 -0.00047
80 13F+1 -0.00083 0.00126 0.00105 0.00241 -0.00039
81 13F-1 0.00019 0.00222 -0.00069 0.00070 0.00032
82 13F+2 -0.00127 0.00145 0.00210 -0.00013 0.00044
83 13F-2 0.00007 0.00090 -0.00028 -0.00039 -0.00014
84 13F+3 -0.00193 0.00017 -0.00074 0.00065 -0.00014
85 13F-3 0.00070 0.00165 -0.00145 -0.00003 0.00011
86 14F 0 0.00035 0.00189 0.00099 -0.00029 -0.00381
87 14F+1 -0.00099 -0.00052 0.00011 0.00094 -0.00094
88 14F-1 -0.00088 0.00208 -0.00086 -0.00002 -0.00292
89 14F+2 -0.00071 0.00380 0.00196 -0.00106 0.00313
90 14F-2 0.00072 0.00066 -0.00077 -0.00155 0.00713
91 14F+3 -0.00294 -0.00125 -0.00093 0.00216 -0.00398
92 14F-3 -0.00139 0.00229 -0.00175 0.00005 -0.00638
93 3 H 1S 0.08840 0.01552 0.06056 0.04545 -0.00075
94 2S 0.16844 -0.01902 0.10935 0.08721 -0.20709
95 3S 0.01877 -0.00283 0.04938 0.04453 -0.99234
96 4S -0.00417 -0.00012 0.00179 0.00301 -0.96792
97 5PX -0.00561 0.00064 -0.00049 -0.00711 -0.00082
98 5PY -0.00332 0.00569 -0.00380 -0.00082 0.00022
99 5PZ -0.00643 -0.00483 -0.00702 0.00424 -0.00088
100 6PX -0.01981 0.01135 -0.00349 -0.01934 0.06864
101 6PY -0.01121 0.01483 -0.00645 -0.00169 -0.00187
102 6PZ -0.02151 -0.00651 -0.01939 0.01106 0.05130
103 7PX 0.00660 0.00512 0.00400 -0.00719 0.27417
104 7PY 0.00299 0.00091 -0.00158 -0.00065 0.02659
105 7PZ 0.00194 -0.00157 -0.00613 0.00956 0.21288
106 8D 0 0.00042 0.00210 0.00170 -0.00267 -0.00018
107 8D+1 0.00389 0.00123 0.00274 0.00012 -0.00401
108 8D-1 0.00122 -0.00104 0.00150 -0.00001 -0.00053
109 8D+2 0.00141 0.00023 -0.00010 0.00256 -0.00363
110 8D-2 0.00129 -0.00244 0.00141 0.00092 -0.00099
111 9D 0 0.00201 0.00107 0.00238 -0.00504 0.00189
112 9D+1 0.00235 0.00176 0.00185 -0.00180 -0.03242
113 9D-1 0.00079 -0.00346 0.00133 0.00066 -0.00387
114 9D+2 0.00099 -0.00343 -0.00182 0.00071 -0.01501
115 9D-2 0.00079 -0.00415 0.00254 -0.00065 0.00412
116 4 H 1S -0.08840 0.01552 0.06056 -0.04545 -0.00075
117 2S -0.16844 -0.01902 0.10935 -0.08721 -0.20709
118 3S -0.01877 -0.00283 0.04938 -0.04453 -0.99234
119 4S 0.00417 -0.00012 0.00179 -0.00301 -0.96792
120 5PX -0.00561 -0.00064 0.00049 -0.00711 0.00082
121 5PY -0.00332 -0.00569 0.00380 -0.00082 -0.00022
122 5PZ 0.00643 -0.00483 -0.00702 -0.00424 -0.00088
123 6PX -0.01981 -0.01135 0.00349 -0.01934 -0.06864
124 6PY -0.01121 -0.01483 0.00645 -0.00169 0.00187
125 6PZ 0.02151 -0.00651 -0.01939 -0.01106 0.05130
126 7PX 0.00660 -0.00512 -0.00400 -0.00719 -0.27417
127 7PY 0.00299 -0.00091 0.00158 -0.00065 -0.02659
128 7PZ -0.00194 -0.00157 -0.00613 -0.00956 0.21288
129 8D 0 -0.00042 0.00210 0.00170 0.00267 -0.00018
130 8D+1 0.00389 -0.00123 -0.00274 0.00012 0.00401
131 8D-1 0.00122 0.00104 -0.00150 -0.00001 0.00053
132 8D+2 -0.00141 0.00023 -0.00010 -0.00256 -0.00363
133 8D-2 -0.00129 -0.00244 0.00141 -0.00092 -0.00099
134 9D 0 -0.00201 0.00107 0.00238 0.00504 0.00189
135 9D+1 0.00235 -0.00176 -0.00185 -0.00180 0.03242
136 9D-1 0.00079 0.00346 -0.00133 0.00066 0.00387
137 9D+2 -0.00099 -0.00343 -0.00182 -0.00071 -0.01501
138 9D-2 -0.00079 -0.00415 0.00254 0.00065 0.00412
11 12 13 14 15
V V V V V
Eigenvalues -- 0.04172 0.11063 0.13176 0.15753 0.17028
1 1 O 1S 0.01131 -0.02983 -0.00518 0.03085 0.01873
2 2S -0.03913 0.04672 0.02976 -0.07436 -0.06581
3 3S -0.01075 0.01106 0.00982 -0.02635 -0.02590
4 4S -0.17240 0.92034 -0.71973 0.55299 1.03454
5 5S -0.40561 6.88843 -3.08895 3.69751 3.34196
6 6PX -0.01935 -0.02238 0.02317 -0.05796 -0.04661
7 6PY 0.01411 -0.04201 0.00217 0.05459 -0.02957
8 6PZ -0.00893 0.00380 0.05400 -0.02822 0.00209
9 7PX -0.03789 -0.00054 -0.01336 -0.02584 -0.00337
10 7PY 0.01913 -0.05124 -0.01252 0.07408 -0.04442
11 7PZ -0.02182 0.02466 0.03919 0.00440 0.02887
12 8PX -0.19694 0.17860 -0.33271 0.52001 0.48093
13 8PY -0.24402 -0.78232 0.05183 0.60778 0.25531
14 8PZ -0.11344 0.11543 -0.19738 0.28760 0.34757
15 9PX -0.39597 0.44264 -0.78538 1.28809 1.77402
16 9PY -0.49991 -2.63988 0.62303 0.48340 1.49761
17 9PZ -0.16858 -0.00185 -1.09634 0.62838 -0.08736
18 10D 0 -0.00005 0.00118 -0.00017 -0.00167 -0.00035
19 10D+1 0.00029 0.00044 0.00020 -0.00101 -0.00142
20 10D-1 0.00008 0.00000 0.00000 0.00072 0.00055
21 10D+2 0.00001 0.00205 0.00048 -0.00414 -0.00053
22 10D-2 0.00082 -0.00050 -0.00085 0.00145 -0.00173
23 11D 0 -0.00316 -0.00219 0.00206 0.00240 -0.00025
24 11D+1 -0.01055 0.01004 -0.01889 0.03236 0.03231
25 11D-1 -0.00082 -0.00146 -0.01911 0.00514 -0.00287
26 11D+2 -0.01418 0.00407 -0.02297 0.03123 0.01139
27 11D-2 -0.00135 0.00884 0.00031 0.01995 0.02241
28 12D 0 -0.03443 -0.15396 -0.02671 0.04007 -0.01444
29 12D+1 -0.03783 0.04824 -0.08508 0.12486 0.11911
30 12D-1 -0.01639 -0.01607 0.05767 0.02188 0.13850
31 12D+2 -0.09833 -0.17985 -0.03736 0.21049 0.17312
32 12D-2 -0.01042 -0.03933 0.01407 0.00266 0.05441
33 13F 0 0.00013 -0.00078 -0.00004 -0.00043 -0.00114
34 13F+1 -0.00006 0.00122 0.00014 0.00092 0.00130
35 13F-1 -0.00025 -0.00127 -0.00110 0.00046 0.00122
36 13F+2 -0.00018 0.00121 -0.00216 0.00052 -0.00035
37 13F-2 0.00008 0.00141 -0.00094 0.00112 -0.00013
38 13F+3 0.00006 0.00112 -0.00100 0.00123 0.00109
39 13F-3 -0.00018 -0.00090 -0.00210 0.00097 0.00080
40 14F 0 0.00196 -0.00028 0.00181 -0.00516 -0.00540
41 14F+1 -0.00137 -0.00138 -0.00237 0.00244 0.00059
42 14F-1 0.00457 0.01492 0.00397 -0.00845 -0.00421
43 14F+2 -0.00548 0.00235 -0.00280 0.01274 0.01400
44 14F-2 -0.00167 -0.00508 0.00403 0.00021 0.01298
45 14F+3 -0.00163 0.00219 -0.00037 0.00575 0.00304
46 14F-3 0.00467 0.01490 0.00749 -0.00904 0.00465
47 2 O 1S -0.01131 0.02983 -0.00518 -0.03085 0.01873
48 2S 0.03913 -0.04672 0.02976 0.07436 -0.06581
49 3S 0.01075 -0.01106 0.00982 0.02635 -0.02590
50 4S 0.17240 -0.92034 -0.71973 -0.55299 1.03454
51 5S 0.40561 -6.88843 -3.08895 -3.69751 3.34196
52 6PX -0.01935 -0.02238 -0.02317 -0.05796 0.04661
53 6PY 0.01411 -0.04201 -0.00217 0.05459 0.02957
54 6PZ 0.00893 -0.00380 0.05400 0.02822 0.00209
55 7PX -0.03789 -0.00054 0.01336 -0.02584 0.00337
56 7PY 0.01913 -0.05124 0.01252 0.07408 0.04442
57 7PZ 0.02182 -0.02466 0.03919 -0.00440 0.02887
58 8PX -0.19694 0.17860 0.33271 0.52001 -0.48093
59 8PY -0.24402 -0.78232 -0.05183 0.60778 -0.25531
60 8PZ 0.11344 -0.11543 -0.19738 -0.28760 0.34757
61 9PX -0.39597 0.44264 0.78538 1.28809 -1.77402
62 9PY -0.49991 -2.63988 -0.62303 0.48340 -1.49761
63 9PZ 0.16858 0.00185 -1.09634 -0.62838 -0.08736
64 10D 0 0.00005 -0.00118 -0.00017 0.00167 -0.00035
65 10D+1 0.00029 0.00044 -0.00020 -0.00101 0.00142
66 10D-1 0.00008 0.00000 0.00000 0.00072 -0.00055
67 10D+2 -0.00001 -0.00205 0.00048 0.00414 -0.00053
68 10D-2 -0.00082 0.00050 -0.00085 -0.00145 -0.00173
69 11D 0 0.00316 0.00219 0.00206 -0.00240 -0.00025
70 11D+1 -0.01055 0.01004 0.01889 0.03236 -0.03231
71 11D-1 -0.00082 -0.00146 0.01911 0.00514 0.00287
72 11D+2 0.01418 -0.00407 -0.02297 -0.03123 0.01139
73 11D-2 0.00135 -0.00884 0.00031 -0.01995 0.02241
74 12D 0 0.03443 0.15396 -0.02671 -0.04007 -0.01444
75 12D+1 -0.03783 0.04824 0.08508 0.12486 -0.11911
76 12D-1 -0.01639 -0.01607 -0.05767 0.02188 -0.13850
77 12D+2 0.09833 0.17985 -0.03736 -0.21049 0.17312
78 12D-2 0.01042 0.03933 0.01407 -0.00266 0.05441
79 13F 0 -0.00013 0.00078 -0.00004 0.00043 -0.00114
80 13F+1 -0.00006 0.00122 -0.00014 0.00092 -0.00130
81 13F-1 -0.00025 -0.00127 0.00110 0.00046 -0.00122
82 13F+2 0.00018 -0.00121 -0.00216 -0.00052 -0.00035
83 13F-2 -0.00008 -0.00141 -0.00094 -0.00112 -0.00013
84 13F+3 0.00006 0.00112 0.00100 0.00123 -0.00109
85 13F-3 -0.00018 -0.00090 0.00210 0.00097 -0.00080
86 14F 0 -0.00196 0.00028 0.00181 0.00516 -0.00540
87 14F+1 -0.00137 -0.00138 0.00237 0.00244 -0.00059
88 14F-1 0.00457 0.01492 -0.00397 -0.00845 0.00421
89 14F+2 0.00548 -0.00235 -0.00280 -0.01274 0.01400
90 14F-2 0.00167 0.00508 0.00403 -0.00021 0.01298
91 14F+3 -0.00163 0.00219 0.00037 0.00575 -0.00304
92 14F-3 0.00467 0.01490 -0.00749 -0.00904 -0.00465
93 3 H 1S 0.00088 -0.00226 -0.00465 0.01613 0.01133
94 2S 0.18100 -0.18905 0.25821 -0.51078 -0.62784
95 3S 1.04741 -1.28704 3.27433 -3.68662 -2.49436
96 4S 2.31388 0.77734 0.55505 -2.25021 -0.85833
97 5PX 0.00197 0.00140 -0.00127 0.00632 0.00828
98 5PY 0.00107 -0.00498 0.00086 0.00416 0.00578
99 5PZ 0.00123 0.00119 -0.00197 0.00422 0.00415
100 6PX -0.05757 0.09064 -0.19140 0.23827 0.20911
101 6PY -0.00988 0.05280 -0.07718 0.09064 -0.02042
102 6PZ -0.03865 0.06821 -0.11790 0.16549 0.16026
103 7PX -0.24476 0.15118 -0.76536 1.06460 0.82567
104 7PY -0.05002 0.18552 -0.62721 0.45770 -0.43566
105 7PZ -0.20290 0.25689 -0.27468 0.87102 0.86474
106 8D 0 -0.00032 0.00160 -0.00110 0.00121 0.00081
107 8D+1 0.00224 -0.00780 0.01255 -0.01188 -0.01065
108 8D-1 0.00077 -0.00116 0.00354 -0.00403 -0.00052
109 8D+2 0.00189 -0.00442 0.00787 -0.00828 -0.00868
110 8D-2 0.00116 -0.00181 0.00451 -0.00590 -0.00208
111 9D 0 -0.00160 -0.00953 -0.02960 -0.00184 -0.04434
112 9D+1 0.02135 -0.02978 0.03626 -0.08026 -0.09083
113 9D-1 0.00467 -0.03204 0.02225 -0.03754 -0.00188
114 9D+2 0.00788 0.00572 0.02526 -0.02533 -0.09434
115 9D-2 0.00741 -0.03310 0.06975 -0.05124 0.05733
116 4 H 1S -0.00088 0.00226 -0.00465 -0.01613 0.01133
117 2S -0.18100 0.18905 0.25821 0.51078 -0.62784
118 3S -1.04741 1.28704 3.27433 3.68662 -2.49436
119 4S -2.31388 -0.77734 0.55505 2.25021 -0.85833
120 5PX 0.00197 0.00140 0.00127 0.00632 -0.00828
121 5PY 0.00107 -0.00498 -0.00086 0.00416 -0.00578
122 5PZ -0.00123 -0.00119 -0.00197 -0.00422 0.00415
123 6PX -0.05757 0.09064 0.19140 0.23827 -0.20911
124 6PY -0.00988 0.05280 0.07718 0.09064 0.02042
125 6PZ 0.03865 -0.06821 -0.11790 -0.16549 0.16026
126 7PX -0.24476 0.15118 0.76536 1.06460 -0.82567
127 7PY -0.05002 0.18552 0.62721 0.45770 0.43566
128 7PZ 0.20290 -0.25689 -0.27468 -0.87102 0.86474
129 8D 0 0.00032 -0.00160 -0.00110 -0.00121 0.00081
130 8D+1 0.00224 -0.00780 -0.01255 -0.01188 0.01065
131 8D-1 0.00077 -0.00116 -0.00354 -0.00403 0.00052
132 8D+2 -0.00189 0.00442 0.00787 0.00828 -0.00868
133 8D-2 -0.00116 0.00181 0.00451 0.00590 -0.00208
134 9D 0 0.00160 0.00953 -0.02960 0.00184 -0.04434
135 9D+1 0.02135 -0.02978 -0.03626 -0.08026 0.09083
136 9D-1 0.00467 -0.03204 -0.02225 -0.03754 0.00188
137 9D+2 -0.00788 -0.00572 0.02526 0.02533 -0.09434
138 9D-2 -0.00741 0.03310 0.06975 0.05124 0.05733
16 17 18 19 20
V V V V V
Eigenvalues -- 0.18730 0.19416 0.19918 0.22639 0.25140
1 1 O 1S -0.02516 -0.00469 -0.01204 0.00114 0.00472
2 2S 0.06341 0.00184 0.03863 0.01196 -0.02380
3 3S 0.02114 -0.00016 0.01642 0.00506 -0.00862
4 4S 0.11191 0.24766 -0.37039 0.45834 0.01776
5 5S -0.54011 3.27600 -0.94074 0.63005 1.06834
6 6PX 0.02556 0.01869 -0.02963 -0.02058 0.03061
7 6PY 0.00267 -0.00622 0.02772 -0.03875 -0.00465
8 6PZ 0.00033 -0.04711 0.02339 -0.03701 -0.01796
9 7PX -0.00303 0.02283 -0.04683 -0.02513 0.03723
10 7PY -0.05249 -0.00476 0.02769 -0.05262 0.01156
11 7PZ -0.00002 -0.03934 0.00237 -0.03863 -0.00724
12 8PX 0.22399 0.15143 -0.19258 -0.46911 0.63298
13 8PY 0.04856 -0.08746 -0.07172 -0.53142 -0.01006
14 8PZ -0.02840 0.07518 -0.12367 -0.63416 -0.47518
15 9PX 1.17901 -0.08133 1.44287 -0.98540 0.65818
16 9PY 0.88144 -0.63045 -1.22755 -0.72774 -0.18876
17 9PZ 0.40609 2.36051 -0.19631 -0.88424 -0.48406
18 10D 0 -0.00050 0.00109 -0.00122 0.00139 0.00336
19 10D+1 0.00036 0.00005 0.00100 0.00239 0.00038
20 10D-1 0.00090 -0.00121 -0.00053 -0.00113 0.00046
21 10D+2 -0.00252 0.00018 0.00038 0.00268 -0.00173
22 10D-2 0.00034 0.00042 0.00027 0.00090 0.00030
23 11D 0 -0.01296 -0.01250 0.02181 -0.00981 -0.00245
24 11D+1 -0.01909 -0.00591 -0.02057 -0.00055 0.00290
25 11D-1 -0.01026 0.01405 -0.00228 0.00432 0.00191
26 11D+2 -0.03056 0.00294 -0.00806 -0.01656 0.01453
27 11D-2 -0.00314 -0.00947 -0.00120 -0.00638 -0.00126
28 12D 0 0.09916 0.04037 -0.09465 -0.12127 -0.35000
29 12D+1 0.14965 0.05422 -0.07224 -0.37587 -0.08531
30 12D-1 0.03021 -0.12161 -0.08232 -0.00738 -0.04870
31 12D+2 0.22149 -0.03934 -0.06072 -0.38044 0.20567
32 12D-2 -0.09250 0.06738 -0.22812 0.00551 0.13495
33 13F 0 0.00086 0.00078 0.00002 -0.00218 0.00400
34 13F+1 -0.00113 -0.00248 0.00172 0.00273 0.00552
35 13F-1 0.00359 -0.00002 -0.00088 0.00012 0.00095
36 13F+2 -0.00347 0.00152 -0.00132 0.00245 0.00070
37 13F-2 0.00086 -0.00103 0.00182 0.00027 -0.00078
38 13F+3 -0.00050 -0.00136 0.00076 0.00092 -0.00269
39 13F-3 0.00284 0.00000 -0.00078 -0.00150 -0.00168
40 14F 0 -0.00178 -0.00821 0.00683 0.02045 -0.02787
41 14F+1 0.00192 0.00568 -0.01132 -0.02636 -0.05088
42 14F-1 -0.02016 0.00146 0.00220 0.00452 -0.01143
43 14F+2 0.01339 -0.00949 -0.00602 -0.03265 0.00491
44 14F-2 -0.01396 0.00465 -0.01930 -0.00626 0.00603
45 14F+3 -0.00168 0.00620 -0.01762 -0.01242 0.03037
46 14F-3 -0.01987 0.00514 -0.00413 0.02097 0.01900
47 2 O 1S -0.02516 0.00469 -0.01204 -0.00114 0.00472
48 2S 0.06341 -0.00184 0.03863 -0.01196 -0.02380
49 3S 0.02114 0.00016 0.01642 -0.00506 -0.00862
50 4S 0.11191 -0.24766 -0.37039 -0.45834 0.01776
51 5S -0.54011 -3.27600 -0.94074 -0.63005 1.06834
52 6PX -0.02556 0.01869 0.02963 -0.02058 -0.03061
53 6PY -0.00267 -0.00622 -0.02772 -0.03875 0.00465
54 6PZ 0.00033 0.04711 0.02339 0.03701 -0.01796
55 7PX 0.00303 0.02283 0.04683 -0.02513 -0.03723
56 7PY 0.05249 -0.00476 -0.02769 -0.05262 -0.01156
57 7PZ -0.00002 0.03934 0.00237 0.03863 -0.00724
58 8PX -0.22399 0.15143 0.19258 -0.46911 -0.63298
59 8PY -0.04856 -0.08746 0.07172 -0.53142 0.01006
60 8PZ -0.02840 -0.07518 -0.12367 0.63416 -0.47518
61 9PX -1.17901 -0.08133 -1.44287 -0.98540 -0.65818
62 9PY -0.88144 -0.63045 1.22755 -0.72774 0.18876
63 9PZ 0.40609 -2.36051 -0.19631 0.88424 -0.48406
64 10D 0 -0.00050 -0.00109 -0.00122 -0.00139 0.00336
65 10D+1 -0.00036 0.00005 -0.00100 0.00239 -0.00038
66 10D-1 -0.00090 -0.00121 0.00053 -0.00113 -0.00046
67 10D+2 -0.00252 -0.00018 0.00038 -0.00268 -0.00173
68 10D-2 0.00034 -0.00042 0.00027 -0.00090 0.00030
69 11D 0 -0.01296 0.01250 0.02181 0.00981 -0.00245
70 11D+1 0.01909 -0.00591 0.02057 -0.00055 -0.00290
71 11D-1 0.01026 0.01405 0.00228 0.00432 -0.00191
72 11D+2 -0.03056 -0.00294 -0.00806 0.01656 0.01453
73 11D-2 -0.00314 0.00947 -0.00120 0.00638 -0.00126
74 12D 0 0.09916 -0.04037 -0.09465 0.12127 -0.35000
75 12D+1 -0.14965 0.05422 0.07224 -0.37587 0.08531
76 12D-1 -0.03021 -0.12161 0.08232 -0.00738 0.04870
77 12D+2 0.22149 0.03934 -0.06072 0.38044 0.20567
78 12D-2 -0.09250 -0.06738 -0.22812 -0.00551 0.13495
79 13F 0 0.00086 -0.00078 0.00002 0.00218 0.00400
80 13F+1 0.00113 -0.00248 -0.00172 0.00273 -0.00552
81 13F-1 -0.00359 -0.00002 0.00088 0.00012 -0.00095
82 13F+2 -0.00347 -0.00152 -0.00132 -0.00245 0.00070
83 13F-2 0.00086 0.00103 0.00182 -0.00027 -0.00078
84 13F+3 0.00050 -0.00136 -0.00076 0.00092 0.00269
85 13F-3 -0.00284 0.00000 0.00078 -0.00150 0.00168
86 14F 0 -0.00178 0.00821 0.00683 -0.02045 -0.02787
87 14F+1 -0.00192 0.00568 0.01132 -0.02636 0.05088
88 14F-1 0.02016 0.00146 -0.00220 0.00452 0.01143
89 14F+2 0.01339 0.00949 -0.00602 0.03265 0.00491
90 14F-2 -0.01396 -0.00465 -0.01930 0.00626 0.00603
91 14F+3 0.00168 0.00620 0.01762 -0.01242 -0.03037
92 14F-3 0.01987 0.00514 0.00413 0.02097 -0.01900
93 3 H 1S -0.02897 -0.00515 -0.00736 0.03276 -0.00883
94 2S -0.16901 -0.12361 0.35269 0.85784 -0.23034
95 3S -0.03429 -1.12017 0.10227 1.12431 -1.01368
96 4S 0.34116 0.15843 0.44932 0.33583 -0.09810
97 5PX -0.00868 -0.00003 -0.00439 -0.00029 0.00289
98 5PY 0.00371 -0.00032 -0.00448 0.00013 -0.00175
99 5PZ -0.00452 -0.00088 -0.00424 -0.00064 -0.00441
100 6PX -0.05959 0.04348 -0.09828 -0.09891 -0.10468
101 6PY 0.02686 0.01267 0.06129 -0.12013 0.00711
102 6PZ -0.03880 0.02626 -0.04107 0.01180 0.28354
103 7PX -0.61172 0.39907 -0.43740 0.80797 -0.85972
104 7PY -0.28490 -0.28776 0.25709 -0.01858 0.14396
105 7PZ -0.43124 -0.19396 -0.01813 0.80337 1.29752
106 8D 0 0.00093 -0.00077 0.00311 -0.00448 -0.00615
107 8D+1 0.00389 -0.00383 0.00441 0.00555 -0.00748
108 8D-1 -0.00055 0.00000 0.00066 0.00409 -0.00227
109 8D+2 0.00656 0.00252 0.00546 0.00125 0.00016
110 8D-2 0.00005 -0.00014 0.00067 0.00834 0.00036
111 9D 0 -0.04759 0.00590 -0.02494 -0.04077 -0.22671
112 9D+1 0.10265 0.00994 0.00967 -0.18592 -0.09227
113 9D-1 0.02035 0.02486 -0.02811 -0.00910 -0.05500
114 9D+2 0.01011 -0.06626 0.02765 -0.10060 0.18356
115 9D-2 0.01639 0.00324 -0.03077 -0.02740 0.04072
116 4 H 1S -0.02897 0.00515 -0.00736 -0.03276 -0.00883
117 2S -0.16901 0.12361 0.35269 -0.85784 -0.23034
118 3S -0.03429 1.12017 0.10227 -1.12431 -1.01368
119 4S 0.34116 -0.15843 0.44932 -0.33583 -0.09810
120 5PX 0.00868 -0.00003 0.00439 -0.00029 -0.00289
121 5PY -0.00371 -0.00032 0.00448 0.00013 0.00175
122 5PZ -0.00452 0.00088 -0.00424 0.00064 -0.00441
123 6PX 0.05959 0.04348 0.09828 -0.09891 0.10468
124 6PY -0.02686 0.01267 -0.06129 -0.12013 -0.00711
125 6PZ -0.03880 -0.02626 -0.04107 -0.01180 0.28354
126 7PX 0.61172 0.39907 0.43740 0.80797 0.85972
127 7PY 0.28490 -0.28776 -0.25709 -0.01858 -0.14396
128 7PZ -0.43124 0.19396 -0.01813 -0.80337 1.29752
129 8D 0 0.00093 0.00077 0.00311 0.00448 -0.00615
130 8D+1 -0.00389 -0.00383 -0.00441 0.00555 0.00748
131 8D-1 0.00055 0.00000 -0.00066 0.00409 0.00227
132 8D+2 0.00656 -0.00252 0.00546 -0.00125 0.00016
133 8D-2 0.00005 0.00014 0.00067 -0.00834 0.00036
134 9D 0 -0.04759 -0.00590 -0.02494 0.04077 -0.22671
135 9D+1 -0.10265 0.00994 -0.00967 -0.18592 0.09227
136 9D-1 -0.02035 0.02486 0.02811 -0.00910 0.05500
137 9D+2 0.01011 0.06626 0.02765 0.10060 0.18356
138 9D-2 0.01639 -0.00324 -0.03077 0.02740 0.04072
21 22 23 24 25
V V V V V
Eigenvalues -- 0.27558 0.32329 0.34229 0.34394 0.36982
1 1 O 1S 0.04830 -0.00407 0.01017 -0.00655 -0.01012
2 2S -0.19215 0.01499 -0.07983 0.03210 0.02362
3 3S -0.06179 0.00314 -0.03252 0.01650 0.01583
4 4S 0.48441 0.50848 0.95685 -0.14294 -0.18227
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26 27 28 29 30
V V V V V
Eigenvalues -- 0.37233 0.43444 0.45052 0.61639 0.64448
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31 32 33 34 35
V V V V V
Eigenvalues -- 0.69957 0.72341 0.76532 0.78132 0.78681
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85 13F-3 -0.00993 0.00259 0.00667 -0.01397 -0.00331
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36 37 38 39 40
V V V V V
Eigenvalues -- 0.79527 0.80625 0.83672 0.86309 0.90267
1 1 O 1S -0.01742 0.01724 -0.01997 0.02093 -0.00539
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5 5S 3.55287 -2.13435 4.30273 -0.37118 -0.45239
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57 7PZ -0.07505 -0.15547 0.15921 -0.01591 0.01897
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70 11D+1 0.00162 0.05368 0.01200 0.06480 0.00806
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74 12D 0 -0.59611 0.09794 0.18353 0.14571 0.09983
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81 13F-1 0.00318 0.00134 -0.00458 0.00233 -0.01407
82 13F+2 -0.00584 -0.00201 0.00722 0.01119 -0.00183
83 13F-2 0.00745 0.00891 0.00854 -0.00507 0.00338
84 13F+3 0.00102 -0.00827 0.00798 0.00982 0.00052
85 13F-3 -0.00577 0.00068 -0.00610 0.00506 0.00912
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87 14F+1 0.07295 -0.03611 0.03767 0.03428 0.01457
88 14F-1 0.01379 -0.01762 0.05978 -0.00978 0.08269
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127 7PY -1.09363 -0.66231 -1.01038 -0.14741 -0.13556
128 7PZ 0.70423 -0.97842 0.31472 0.11839 1.01746
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136 9D-1 0.32184 0.06754 0.36282 0.04171 -0.42518
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138 9D-2 -0.14317 -0.55098 -0.38727 -0.25300 -0.14389
41 42 43 44 45
V V V V V
Eigenvalues -- 0.93502 0.93863 0.95521 0.99050 0.99850
1 1 O 1S 0.01150 -0.01033 -0.02427 0.01526 -0.01807
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4 4S -1.62775 -2.38360 5.06651 -2.71918 6.70293
5 5S -1.75377 -2.38766 7.67554 -4.30385 10.81769
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10 7PY -0.11521 0.03589 0.17751 -0.22332 0.10831
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12 8PX 0.51895 -0.92433 2.38384 -1.66633 1.15211
13 8PY 0.24445 -0.84187 -2.47413 1.11604 -3.65364
14 8PZ -1.40544 -1.08323 0.68333 -1.80888 1.21290
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26 11D+2 -0.04519 0.00175 0.00043 -0.14334 0.01177
27 11D-2 -0.01568 -0.07098 -0.00087 -0.01352 0.08152
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39 13F-3 0.01038 -0.00545 0.00167 -0.00593 -0.00079
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44 14F-2 -0.02506 -0.04782 0.00722 -0.04411 -0.05443
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46 14F-3 -0.07024 0.00898 0.07089 -0.01397 0.08333
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68 10D-2 -0.00650 0.00498 -0.01103 -0.00256 0.00066
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70 11D+1 0.08579 0.05883 0.14752 0.21488 0.18418
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76 12D-1 -0.17942 0.65126 0.61086 -0.07948 -0.72819
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78 12D-2 -1.54647 0.27073 -0.22531 0.47630 0.16688
79 13F 0 0.00704 0.00849 0.00006 -0.00152 0.00683
80 13F+1 -0.00935 -0.00028 0.00259 0.00382 0.00450
81 13F-1 0.00433 -0.01212 -0.00253 -0.00591 -0.00076
82 13F+2 0.00101 0.00364 0.00969 -0.00855 -0.02324
83 13F-2 -0.00064 0.00363 -0.00268 0.00144 -0.01483
84 13F+3 -0.01804 -0.00355 -0.00048 0.00986 0.01189
85 13F-3 -0.01038 0.00545 0.00167 0.00593 -0.00079
86 14F 0 -0.00601 -0.03412 0.01888 0.04259 0.02001
87 14F+1 0.09746 0.02685 0.00989 0.02651 -0.00623
88 14F-1 -0.00591 0.05572 0.06102 0.05827 0.05049
89 14F+2 -0.04285 -0.03289 -0.16431 -0.04518 0.09271
90 14F-2 -0.02506 -0.04782 -0.00722 -0.04411 0.05443
91 14F+3 0.19296 0.01636 0.05117 -0.01244 -0.00882
92 14F-3 0.07024 -0.00898 0.07089 0.01397 0.08333
93 3 H 1S 0.01158 -0.03823 0.01809 -0.06725 0.09370
94 2S 1.69278 1.14493 -3.27740 1.33566 -0.07574
95 3S 2.03915 3.39493 -3.34795 5.71961 -6.54806
96 4S 0.16113 0.18580 -0.21398 0.32564 -0.25572
97 5PX -0.01057 -0.00149 0.02820 -0.02155 0.00512
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100 6PX -0.46634 -0.48523 0.69578 -1.01810 1.04629
101 6PY -0.02730 0.08332 0.39123 -0.44711 0.37472
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103 7PX -0.65435 -0.94381 0.62403 -1.18751 1.90879
104 7PY -0.45856 0.21890 0.55110 -1.81248 0.57885
105 7PZ 0.17683 -0.57069 0.86949 -0.41003 1.17916
106 8D 0 0.00560 -0.01617 -0.00383 -0.00625 0.00014
107 8D+1 0.02049 0.01381 -0.02683 0.05620 -0.07477
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109 8D+2 0.01593 0.00427 -0.03349 0.05771 -0.03945
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112 9D+1 -0.21414 0.00930 -0.59451 0.20328 -0.41165
113 9D-1 -0.17020 0.52925 -0.44330 0.47948 0.03508
114 9D+2 0.38089 0.77789 0.06686 -0.26545 -0.41481
115 9D-2 0.62781 -0.51823 -0.42610 0.57349 -0.21373
116 4 H 1S 0.01158 -0.03823 -0.01809 -0.06725 -0.09370
117 2S 1.69278 1.14493 3.27740 1.33566 0.07574
118 3S 2.03915 3.39493 3.34795 5.71961 6.54806
119 4S 0.16113 0.18580 0.21398 0.32564 0.25572
120 5PX 0.01057 0.00149 0.02820 0.02155 0.00512
121 5PY 0.00026 0.01370 -0.00271 -0.02368 -0.00868
122 5PZ -0.02268 0.00634 -0.01206 -0.01761 -0.00172
123 6PX 0.46634 0.48523 0.69578 1.01810 1.04629
124 6PY 0.02730 -0.08332 0.39123 0.44711 0.37472
125 6PZ -0.07860 -0.18553 -0.55836 -0.55449 -0.75291
126 7PX 0.65435 0.94381 0.62403 1.18751 1.90879
127 7PY 0.45856 -0.21890 0.55110 1.81248 0.57885
128 7PZ 0.17683 -0.57069 -0.86949 -0.41003 -1.17916
129 8D 0 0.00560 -0.01617 0.00383 -0.00625 -0.00014
130 8D+1 -0.02049 -0.01381 -0.02683 -0.05620 -0.07477
131 8D-1 -0.01067 0.02747 -0.00902 -0.01061 -0.01935
132 8D+2 0.01593 0.00427 0.03349 0.05771 0.03945
133 8D-2 -0.00091 0.01405 0.01659 0.01729 0.02425
134 9D 0 -0.41516 0.12265 -0.06305 -0.43649 -0.09153
135 9D+1 0.21414 -0.00930 -0.59451 -0.20328 -0.41165
136 9D-1 0.17020 -0.52925 -0.44330 -0.47948 0.03508
137 9D+2 0.38089 0.77789 -0.06686 -0.26545 0.41481
138 9D-2 0.62781 -0.51823 0.42610 0.57349 0.21373
46 47 48 49 50
V V V V V
Eigenvalues -- 1.01379 1.01783 1.02596 1.04820 1.10397
1 1 O 1S 0.02991 -0.05538 -0.04842 -0.04590 -0.03597
2 2S -0.02871 -0.00822 0.09084 -0.03672 0.00606
3 3S -0.00047 -0.01750 0.02491 -0.02497 -0.00897
4 4S -0.28870 0.13256 -2.37223 2.40266 0.25552
5 5S 0.66778 4.45742 -1.38198 0.91291 2.04197
6 6PX -0.02895 0.03012 0.04853 0.05322 -0.02967
7 6PY -0.03795 0.06356 0.02989 0.02755 0.07654
8 6PZ -0.00390 0.00848 0.04320 -0.02055 0.07978
9 7PX -0.05083 -0.02086 -0.12385 0.16089 -0.13342
10 7PY -0.13285 0.10407 0.01448 0.08111 0.19876
11 7PZ 0.00304 -0.03265 -0.04326 -0.08775 0.19721
12 8PX -2.21271 1.47661 0.65963 0.52843 0.50268
13 8PY 0.66165 -2.00655 -0.21360 -2.02043 -0.58925
14 8PZ -0.54802 0.55846 0.99043 2.23734 0.23174
15 9PX 0.10896 -0.02162 -0.16801 -0.11185 -0.11070
16 9PY 0.29496 -1.56724 -0.49141 -0.65853 -0.53036
17 9PZ 0.05950 -0.21214 0.17904 -0.16298 0.32360
18 10D 0 -0.00753 0.00686 -0.00790 -0.00729 0.00323
19 10D+1 -0.00719 -0.00845 -0.00995 0.00252 0.00253
20 10D-1 -0.00920 0.00400 -0.00021 -0.00100 -0.00348
21 10D+2 0.01636 -0.00171 0.00190 0.00438 0.01539
22 10D-2 0.00060 0.00839 0.00170 -0.00416 -0.01164
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24 11D+1 -0.00692 0.06106 0.02978 0.03263 -0.01400
25 11D-1 0.05840 -0.01001 -0.01247 -0.00732 0.02178
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27 11D-2 -0.01297 -0.02242 -0.02578 0.05431 0.00209
28 12D 0 0.03110 -0.07791 -0.06359 -0.79256 -0.31669
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30 12D-1 -0.27000 0.36780 0.23523 -1.25494 0.09939
31 12D+2 -0.45693 0.11175 0.60212 -0.66389 0.79115
32 12D-2 0.25823 0.22070 0.03392 -0.04307 0.16065
33 13F 0 0.00025 -0.00753 0.00435 0.01781 0.00013
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35 13F-1 0.00708 -0.00187 -0.00326 0.00151 -0.00027
36 13F+2 0.01231 -0.00151 -0.00671 0.01347 -0.01123
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38 13F+3 0.00857 -0.00612 -0.00313 0.01586 -0.01495
39 13F-3 0.00216 -0.00190 0.00264 -0.00053 0.00325
40 14F 0 0.03936 0.01280 -0.04918 -0.16371 -0.01019
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42 14F-1 -0.03959 0.04383 0.01585 0.01663 0.04209
43 14F+2 -0.11846 0.09345 0.07111 -0.06472 0.09580
44 14F-2 0.02459 0.00773 0.03858 -0.01356 0.03121
45 14F+3 -0.10669 0.05947 0.04452 -0.04846 0.09150
46 14F-3 -0.03197 0.07114 0.00200 0.03297 0.02121
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48 2S -0.02871 0.00822 0.09084 0.03672 -0.00606
49 3S -0.00047 0.01750 0.02491 0.02497 0.00897
50 4S -0.28870 -0.13256 -2.37223 -2.40266 -0.25552
51 5S 0.66778 -4.45742 -1.38198 -0.91291 -2.04197
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53 6PY 0.03795 0.06356 -0.02989 0.02755 0.07654
54 6PZ -0.00390 -0.00848 0.04320 0.02055 -0.07978
55 7PX 0.05083 -0.02086 0.12385 0.16089 -0.13342
56 7PY 0.13285 0.10407 -0.01448 0.08111 0.19876
57 7PZ 0.00304 0.03265 -0.04326 0.08775 -0.19721
58 8PX 2.21271 1.47661 -0.65963 0.52843 0.50268
59 8PY -0.66165 -2.00655 0.21360 -2.02043 -0.58925
60 8PZ -0.54802 -0.55846 0.99043 -2.23734 -0.23174
61 9PX -0.10896 -0.02162 0.16801 -0.11185 -0.11070
62 9PY -0.29496 -1.56724 0.49141 -0.65853 -0.53036
63 9PZ 0.05950 0.21214 0.17904 0.16298 -0.32360
64 10D 0 -0.00753 -0.00686 -0.00790 0.00729 -0.00323
65 10D+1 0.00719 -0.00845 0.00995 0.00252 0.00253
66 10D-1 0.00920 0.00400 0.00021 -0.00100 -0.00348
67 10D+2 0.01636 0.00171 0.00190 -0.00438 -0.01539
68 10D-2 0.00060 -0.00839 0.00170 0.00416 0.01164
69 11D 0 0.02007 0.06431 0.03423 -0.00813 0.05173
70 11D+1 0.00692 0.06106 -0.02978 0.03263 -0.01400
71 11D-1 -0.05840 -0.01001 0.01247 -0.00732 0.02178
72 11D+2 -0.09719 0.01260 -0.03791 0.01529 0.13413
73 11D-2 -0.01297 0.02242 -0.02578 -0.05431 -0.00209
74 12D 0 0.03110 0.07791 -0.06359 0.79256 0.31669
75 12D+1 1.35414 0.45156 -0.48254 0.94308 0.49330
76 12D-1 0.27000 0.36780 -0.23523 -1.25494 0.09939
77 12D+2 -0.45693 -0.11175 0.60212 0.66389 -0.79115
78 12D-2 0.25823 -0.22070 0.03392 0.04307 -0.16065
79 13F 0 0.00025 0.00753 0.00435 -0.01781 -0.00013
80 13F+1 -0.00272 -0.00019 0.00148 -0.00104 -0.00727
81 13F-1 -0.00708 -0.00187 0.00326 0.00151 -0.00027
82 13F+2 0.01231 0.00151 -0.00671 -0.01347 0.01123
83 13F-2 -0.00615 -0.00389 -0.00560 -0.00696 0.00684
84 13F+3 -0.00857 -0.00612 0.00313 0.01586 -0.01495
85 13F-3 -0.00216 -0.00190 -0.00264 -0.00053 0.00325
86 14F 0 0.03936 -0.01280 -0.04918 0.16371 0.01019
87 14F+1 0.04759 0.02555 -0.02419 0.04809 0.01939
88 14F-1 0.03959 0.04383 -0.01585 0.01663 0.04209
89 14F+2 -0.11846 -0.09345 0.07111 0.06472 -0.09580
90 14F-2 0.02459 -0.00773 0.03858 0.01356 -0.03121
91 14F+3 0.10669 0.05947 -0.04452 -0.04846 0.09150
92 14F-3 0.03197 0.07114 -0.00200 0.03297 0.02121
93 3 H 1S 0.03649 -0.06816 -0.08105 -0.00943 -0.04267
94 2S 2.84429 -1.81693 -1.28527 -1.92191 -1.71638
95 3S -1.70858 1.74646 2.97069 2.23194 1.90052
96 4S -0.07187 0.54737 0.23188 0.35165 0.31831
97 5PX -0.02683 0.03183 0.02393 0.01771 0.01213
98 5PY -0.00038 0.00363 0.00205 -0.00894 -0.00188
99 5PZ -0.01927 0.02052 0.01593 0.02153 -0.00598
100 6PX -0.05497 0.03568 -0.30499 0.31064 -0.20691
101 6PY -0.27234 0.13727 0.00908 0.30715 0.14847
102 6PZ -0.06641 0.01031 -0.23769 -0.07254 0.12065
103 7PX 0.99741 -1.40126 -1.69009 -1.00660 -0.77720
104 7PY -0.32004 0.06905 0.14255 -0.24423 -0.96375
105 7PZ 0.34409 -0.65566 -1.59932 -0.65498 -0.67339
106 8D 0 -0.01536 0.00953 -0.00599 0.00842 -0.00685
107 8D+1 0.00404 -0.02773 -0.00169 -0.00923 0.00267
108 8D-1 -0.00679 0.00116 0.00638 -0.01463 -0.02662
109 8D+2 0.00094 -0.01435 0.00895 -0.02672 0.03418
110 8D-2 0.00507 -0.00698 -0.00796 -0.02171 -0.00425
111 9D 0 0.64263 -0.32960 0.33274 0.44127 -0.09378
112 9D+1 -0.25484 1.02283 1.31155 -0.06123 0.36908
113 9D-1 0.55220 -0.19966 -0.03049 0.48409 0.55814
114 9D+2 -0.42915 0.63716 0.53561 0.56668 -0.47033
115 9D-2 0.31058 -0.09691 0.36088 0.30072 0.33647
116 4 H 1S 0.03649 0.06816 -0.08105 0.00943 0.04267
117 2S 2.84429 1.81693 -1.28527 1.92191 1.71638
118 3S -1.70858 -1.74646 2.97069 -2.23194 -1.90052
119 4S -0.07187 -0.54737 0.23188 -0.35165 -0.31831
120 5PX 0.02683 0.03183 -0.02393 0.01771 0.01213
121 5PY 0.00038 0.00363 -0.00205 -0.00894 -0.00188
122 5PZ -0.01927 -0.02052 0.01593 -0.02153 0.00598
123 6PX 0.05497 0.03568 0.30499 0.31064 -0.20691
124 6PY 0.27234 0.13727 -0.00908 0.30715 0.14847
125 6PZ -0.06641 -0.01031 -0.23769 0.07254 -0.12065
126 7PX -0.99741 -1.40126 1.69009 -1.00660 -0.77720
127 7PY 0.32004 0.06905 -0.14255 -0.24423 -0.96375
128 7PZ 0.34409 0.65566 -1.59932 0.65498 0.67339
129 8D 0 -0.01536 -0.00953 -0.00599 -0.00842 0.00685
130 8D+1 -0.00404 -0.02773 0.00169 -0.00923 0.00267
131 8D-1 0.00679 0.00116 -0.00638 -0.01463 -0.02662
132 8D+2 0.00094 0.01435 0.00895 0.02672 -0.03418
133 8D-2 0.00507 0.00698 -0.00796 0.02171 0.00425
134 9D 0 0.64263 0.32960 0.33274 -0.44127 0.09378
135 9D+1 0.25484 1.02283 -1.31155 -0.06123 0.36908
136 9D-1 -0.55220 -0.19966 0.03049 0.48409 0.55814
137 9D+2 -0.42915 -0.63716 0.53561 -0.56668 0.47033
138 9D-2 0.31058 0.09691 0.36088 -0.30072 -0.33647
51 52 53 54 55
V V V V V
Eigenvalues -- 1.15648 1.23818 1.30860 1.35249 1.37837
1 1 O 1S 0.01951 0.01207 0.00381 -0.00022 0.00723
2 2S -0.08593 -0.01518 -0.03673 -0.06805 0.02266
3 3S -0.00708 0.00280 0.02007 -0.05773 0.00530
4 4S -0.80257 -0.85471 -0.35303 4.99968 -1.39905
5 5S -1.42238 -0.19431 -2.41957 1.41318 1.08390
6 6PX -0.04496 0.01969 0.05117 -0.06621 -0.06396
7 6PY -0.00089 -0.04152 0.06456 0.04272 -0.06555
8 6PZ 0.10922 -0.00777 0.03304 0.00681 0.07093
9 7PX -0.13993 0.08097 -0.20598 -0.10320 -0.22081
10 7PY 0.07221 -0.10353 0.12409 0.15381 -0.22716
11 7PZ 0.33929 -0.03362 0.03460 0.32270 0.37872
12 8PX -1.24808 0.40397 -4.99897 7.53328 2.97405
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84 13F+3 0.00008 -0.00339 0.00819 -0.03134 0.00527
85 13F-3 -0.00723 -0.00190 -0.00362 -0.00454 -0.00527
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105 7PZ 0.32512 -0.41273 -0.61392 0.17219 0.55387
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115 9D-2 -0.30361 -1.25411 -0.43435 0.21009 0.33353
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122 5PZ -0.00882 -0.00035 0.05061 0.01728 -0.00137
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124 6PY -0.08864 0.30624 -0.26764 -0.52759 -0.72557
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127 7PY -0.50991 0.61015 0.65935 0.74383 0.43381
128 7PZ 0.32512 0.41273 0.61392 0.17219 -0.55387
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131 8D-1 -0.02044 -0.02263 0.00849 0.03052 -0.00265
132 8D+2 0.01893 -0.00554 -0.03998 -0.00044 0.04930
133 8D-2 -0.00015 -0.02313 -0.03987 -0.02760 -0.01422
134 9D 0 0.60055 -0.27483 -0.36794 -0.53559 -0.55714
135 9D+1 0.28221 0.46237 -0.47838 -0.26225 0.12923
136 9D-1 0.81518 0.46353 -0.17293 -0.15881 0.38560
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138 9D-2 -0.30361 1.25411 0.43435 0.21009 -0.33353
56 57 58 59 60
V V V V V
Eigenvalues -- 1.44982 1.52742 1.54637 1.56540 1.67668
1 1 O 1S -0.00060 -0.00004 -0.01039 -0.00331 0.01539
2 2S -0.05480 0.00675 0.03017 -0.01509 -0.51133
3 3S -0.05242 0.00235 0.01347 -0.00797 -0.19261
4 4S 5.38969 -0.56198 1.36120 0.79620 6.77333
5 5S 0.96854 0.00292 0.31863 0.36276 4.00239
6 6PX -0.00813 0.02451 0.01537 -0.01853 0.04693
7 6PY -0.10144 0.00834 -0.07638 -0.01738 0.00670
8 6PZ 0.01237 -0.05146 0.00481 0.02177 -0.02139
9 7PX 0.12885 0.07340 0.10222 -0.04970 0.54359
10 7PY -0.68245 0.00068 -0.10272 -0.15541 -0.24578
11 7PZ 0.16532 -0.20554 0.14807 0.10067 0.22561
12 8PX 4.38144 1.63155 1.78372 -1.37858 1.43260
13 8PY 0.13791 0.99481 -1.52217 0.70711 2.79775
14 8PZ 1.48458 -1.54265 0.62008 2.35106 1.62283
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27 11D-2 0.00797 -0.03333 0.09018 0.00212 0.12937
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32 12D-2 -1.43235 0.68117 -1.43943 0.46678 2.03359
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45 14F+3 0.08152 0.05071 0.12551 -0.08038 0.09079
46 14F-3 -0.10944 0.05255 -0.29370 -0.07845 -0.13729
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48 2S -0.05480 -0.00675 -0.03017 -0.01509 -0.51133
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57 7PZ 0.16532 0.20554 -0.14807 0.10067 0.22561
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59 8PY -0.13791 0.99481 -1.52217 -0.70711 -2.79775
60 8PZ 1.48458 1.54265 -0.62008 2.35106 1.62283
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62 9PY 0.02240 0.11641 -0.11886 -0.22547 -0.67117
63 9PZ 0.15745 0.27750 0.07203 0.38778 0.34657
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69 11D 0 -0.07174 0.02802 -0.06173 -0.04054 -0.04841
70 11D+1 -0.13580 0.00246 -0.02219 -0.00165 -0.09020
71 11D-1 -0.01973 -0.01252 -0.07535 0.04717 0.04614
72 11D+2 -0.03367 0.00480 -0.20564 -0.03341 0.01736
73 11D-2 0.00797 0.03333 -0.09018 0.00212 0.12937
74 12D 0 0.64361 1.39123 -0.01383 1.36283 -0.08646
75 12D+1 -1.04962 -0.41580 0.69277 -0.93767 -0.79561
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77 12D+2 2.23538 -1.03747 -0.78834 -0.44576 0.98491
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80 13F+1 -0.00345 0.00798 0.00022 0.01796 -0.00817
81 13F-1 -0.01474 0.00007 -0.00169 0.00864 -0.02533
82 13F+2 -0.00420 -0.00256 0.00027 -0.00668 0.02517
83 13F-2 0.01658 -0.00084 -0.00687 -0.00232 -0.00098
84 13F+3 0.00152 -0.00782 -0.00065 -0.00545 -0.00189
85 13F-3 -0.02351 -0.00288 0.01788 -0.00909 -0.03417
86 14F 0 -0.04247 0.08747 0.02882 0.03885 -0.00479
87 14F+1 0.00416 -0.13847 0.02304 -0.21262 0.02549
88 14F-1 0.08333 -0.01263 -0.06751 -0.10162 0.16737
89 14F+2 0.11823 0.04888 -0.07936 0.01904 -0.08184
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91 14F+3 -0.08152 0.05071 0.12551 0.08038 -0.09079
92 14F-3 0.10944 0.05255 -0.29370 0.07845 0.13729
93 3 H 1S -0.02752 -0.01701 -0.01845 -0.02906 -0.07272
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95 3S -2.20674 0.01523 -1.72527 -0.57894 -6.19912
96 4S -0.02138 -0.00437 -0.24285 -0.00921 -0.26988
97 5PX 0.02830 0.03964 0.02126 -0.04049 0.02006
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100 6PX 0.53578 -1.20347 0.04169 1.43356 1.39788
101 6PY 1.43487 -0.44094 2.41250 -0.34788 -1.28749
102 6PZ 0.67826 1.84608 0.50144 -1.83024 1.36059
103 7PX 0.22139 -0.75519 -0.22953 0.69038 1.20747
104 7PY 0.98089 -0.29387 1.44703 -0.23315 -0.41067
105 7PZ 0.33957 0.97130 0.36883 -1.01415 1.16207
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109 8D+2 -0.00725 0.01579 0.01512 -0.03720 -0.10331
110 8D-2 -0.02668 0.02308 -0.06479 0.00675 -0.00711
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112 9D+1 0.29280 -0.47240 0.02453 0.46244 -0.14771
113 9D-1 -0.67896 0.21751 -0.84203 0.27957 0.11363
114 9D+2 0.03341 0.62415 0.56922 -0.44577 0.13262
115 9D-2 -0.83712 0.04356 -0.65628 -0.07125 0.57893
116 4 H 1S -0.02752 0.01701 0.01845 -0.02906 -0.07272
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118 3S -2.20674 -0.01523 1.72527 -0.57894 -6.19912
119 4S -0.02138 0.00437 0.24285 -0.00921 -0.26988
120 5PX -0.02830 0.03964 0.02126 0.04049 -0.02006
121 5PY 0.01491 0.01798 -0.05995 -0.01819 -0.06674
122 5PZ 0.01245 0.06542 0.00111 0.05108 0.00640
123 6PX -0.53578 -1.20347 0.04169 -1.43356 -1.39788
124 6PY -1.43487 -0.44094 2.41250 0.34788 1.28749
125 6PZ 0.67826 -1.84608 -0.50144 -1.83024 1.36059
126 7PX -0.22139 -0.75519 -0.22953 -0.69038 -1.20747
127 7PY -0.98089 -0.29387 1.44703 0.23315 0.41067
128 7PZ 0.33957 -0.97130 -0.36883 -1.01415 1.16207
129 8D 0 -0.00004 0.03452 -0.00785 0.03987 -0.01948
130 8D+1 0.04207 -0.01340 -0.02462 -0.02021 0.11170
131 8D-1 0.01698 -0.01101 -0.04751 -0.00939 0.00681
132 8D+2 -0.00725 -0.01579 -0.01512 -0.03720 -0.10331
133 8D-2 -0.02668 -0.02308 0.06479 0.00675 -0.00711
134 9D 0 -0.24118 1.08001 0.10068 0.95251 -0.09255
135 9D+1 -0.29280 -0.47240 0.02453 -0.46244 0.14771
136 9D-1 0.67896 0.21751 -0.84203 -0.27957 -0.11363
137 9D+2 0.03341 -0.62415 -0.56922 -0.44577 0.13262
138 9D-2 -0.83712 -0.04356 0.65628 -0.07125 0.57893
61 62 63 64 65
V V V V V
Eigenvalues -- 1.83164 1.94039 1.99357 2.03056 2.11707
1 1 O 1S -0.02330 -0.01015 0.01748 -0.00326 0.00159
2 2S 0.28701 -0.14221 -0.35413 0.18301 -0.18429
3 3S 0.08715 -0.07581 -0.12984 0.09881 -0.04754
4 4S 1.02565 9.03463 -3.02498 -1.82019 -0.51661
5 5S -0.97368 6.66184 -2.44902 -0.01631 0.12132
6 6PX -0.02423 0.11078 -0.09632 0.05124 -0.06687
7 6PY -0.07380 0.05661 -0.01771 0.02146 0.01088
8 6PZ -0.00122 0.06275 -0.10015 0.00073 -0.02181
9 7PX -0.16728 0.76573 -0.49131 0.03760 -0.18050
10 7PY -0.23330 0.19184 -0.32028 0.15801 0.00308
11 7PZ 0.04600 0.51857 -0.35010 -0.02786 -0.09428
12 8PX 0.95834 0.44593 0.04929 -2.35127 -1.01842
13 8PY 2.45708 -3.38426 -0.14044 -1.02908 -1.84042
14 8PZ -0.28482 -0.32574 -0.42983 -0.84404 -0.79901
15 9PX 0.05825 0.37411 -0.33721 0.09296 -0.27908
16 9PY 0.81247 -0.67262 -0.00925 0.07069 -0.30465
17 9PZ -0.35322 0.43630 -0.28067 -0.11889 0.12479
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19 10D+1 0.00341 -0.00680 0.00940 -0.00127 0.00076
20 10D-1 -0.00798 -0.01227 0.00006 -0.00304 0.00643
21 10D+2 0.00938 0.00987 0.00035 -0.00157 0.00316
22 10D-2 -0.02820 -0.00540 0.01616 0.00622 -0.00615
23 11D 0 -0.05798 0.01442 -0.06613 0.16981 -0.09910
24 11D+1 0.12586 -0.16855 0.14779 -0.17820 -0.13938
25 11D-1 -0.16229 -0.00417 -0.33954 -0.52354 0.11287
26 11D+2 -0.00095 0.00079 -0.02765 -0.26224 0.04302
27 11D-2 0.08429 0.04172 0.07545 0.00263 -0.62396
28 12D 0 0.03675 -0.72532 0.13037 -0.37445 -0.14238
29 12D+1 0.23805 -0.09772 -0.17158 -0.60840 -0.21097
30 12D-1 1.02218 0.60276 0.12537 0.04381 -0.09768
31 12D+2 0.66629 -1.36928 0.27190 -0.76496 -0.83787
32 12D-2 0.69289 0.34026 -0.53782 0.17823 0.36547
33 13F 0 0.01092 -0.00582 -0.02302 0.03141 0.01814
34 13F+1 -0.00269 -0.00250 0.00800 -0.01260 -0.00409
35 13F-1 -0.02416 -0.00337 0.01853 0.01826 0.00569
36 13F+2 -0.00529 -0.00977 0.02555 -0.03432 0.00245
37 13F-2 -0.01762 -0.00824 0.00488 -0.00839 -0.02953
38 13F+3 -0.01132 0.00952 0.02444 -0.00129 0.00532
39 13F-3 -0.03423 -0.00293 0.02561 -0.02990 0.00040
40 14F 0 -0.14111 0.08344 0.09738 -0.18127 -0.17825
41 14F+1 0.01298 0.02555 -0.03515 0.00292 -0.01028
42 14F-1 0.18861 0.08567 -0.13774 -0.23212 -0.01457
43 14F+2 0.00807 0.09851 -0.13819 0.01146 -0.11944
44 14F-2 0.22441 0.12626 0.00162 -0.01787 0.30912
45 14F+3 0.14062 -0.08694 -0.21569 -0.16090 -0.18081
46 14F-3 0.31407 0.10880 -0.15018 0.20372 0.02037
47 2 O 1S -0.02330 0.01015 0.01748 -0.00326 -0.00159
48 2S 0.28701 0.14221 -0.35413 0.18301 0.18429
49 3S 0.08715 0.07581 -0.12984 0.09881 0.04754
50 4S 1.02565 -9.03463 -3.02498 -1.82019 0.51661
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53 6PY 0.07380 0.05661 0.01771 -0.02146 0.01088
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57 7PZ 0.04600 -0.51857 -0.35010 -0.02786 0.09428
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59 8PY -2.45708 -3.38426 0.14044 1.02908 -1.84042
60 8PZ -0.28482 0.32574 -0.42983 -0.84404 0.79901
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62 9PY -0.81247 -0.67262 0.00925 -0.07069 -0.30465
63 9PZ -0.35322 -0.43630 -0.28067 -0.11889 -0.12479
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66 10D-1 0.00798 -0.01227 -0.00006 0.00304 0.00643
67 10D+2 0.00938 -0.00987 0.00035 -0.00157 -0.00316
68 10D-2 -0.02820 0.00540 0.01616 0.00622 0.00615
69 11D 0 -0.05798 -0.01442 -0.06613 0.16981 0.09910
70 11D+1 -0.12586 -0.16855 -0.14779 0.17820 -0.13938
71 11D-1 0.16229 -0.00417 0.33954 0.52354 0.11287
72 11D+2 -0.00095 -0.00079 -0.02765 -0.26224 -0.04302
73 11D-2 0.08429 -0.04172 0.07545 0.00263 0.62396
74 12D 0 0.03675 0.72532 0.13037 -0.37445 0.14238
75 12D+1 -0.23805 -0.09772 0.17158 0.60840 -0.21097
76 12D-1 -1.02218 0.60276 -0.12537 -0.04381 -0.09768
77 12D+2 0.66629 1.36928 0.27190 -0.76496 0.83787
78 12D-2 0.69289 -0.34026 -0.53782 0.17823 -0.36547
79 13F 0 0.01092 0.00582 -0.02302 0.03141 -0.01814
80 13F+1 0.00269 -0.00250 -0.00800 0.01260 -0.00409
81 13F-1 0.02416 -0.00337 -0.01853 -0.01826 0.00569
82 13F+2 -0.00529 0.00977 0.02555 -0.03432 -0.00245
83 13F-2 -0.01762 0.00824 0.00488 -0.00839 0.02953
84 13F+3 0.01132 0.00952 -0.02444 0.00129 0.00532
85 13F-3 0.03423 -0.00293 -0.02561 0.02990 0.00040
86 14F 0 -0.14111 -0.08344 0.09738 -0.18127 0.17825
87 14F+1 -0.01298 0.02555 0.03515 -0.00292 -0.01028
88 14F-1 -0.18861 0.08567 0.13774 0.23212 -0.01457
89 14F+2 0.00807 -0.09851 -0.13819 0.01146 0.11944
90 14F-2 0.22441 -0.12626 0.00162 -0.01787 -0.30912
91 14F+3 -0.14062 -0.08694 0.21569 0.16090 -0.18081
92 14F-3 -0.31407 0.10880 0.15018 -0.20372 0.02037
93 3 H 1S 0.07064 -0.08202 0.15186 -0.12319 0.04085
94 2S -1.56791 -1.39726 1.25465 2.84234 1.98846
95 3S 1.31306 -4.67192 3.88913 -0.18216 1.64817
96 4S -0.00957 -0.26106 0.17726 -0.02327 0.18445
97 5PX 0.02364 -0.04601 0.08312 -0.07794 0.02032
98 5PY 0.00656 -0.01444 0.03254 -0.02759 -0.01181
99 5PZ 0.00955 -0.04518 0.04141 -0.04683 0.01068
100 6PX -0.12480 2.05074 -1.59459 -0.09431 -0.66598
101 6PY -1.62715 -0.11586 -0.12561 0.22072 -0.17280
102 6PZ 0.46002 1.40403 -0.98680 -0.17379 -0.46152
103 7PX -0.03879 1.44639 -1.10578 0.20701 -0.29672
104 7PY -1.25192 -0.10586 -0.15823 0.11838 -0.11804
105 7PZ 0.35143 0.84045 -0.66024 0.25952 -0.34324
106 8D 0 -0.02121 0.02430 0.00406 -0.01278 -0.00973
107 8D+1 0.02300 -0.06253 -0.00506 0.06741 0.02461
108 8D-1 0.03756 -0.00416 -0.01670 0.00655 0.05567
109 8D+2 0.01525 -0.03349 -0.01676 0.04398 0.00602
110 8D-2 0.06168 0.00099 0.00705 0.05080 0.03522
111 9D 0 -0.37708 0.00729 -0.12620 0.37177 0.13556
112 9D+1 -0.18449 -0.92271 0.75533 -0.49664 0.01454
113 9D-1 0.05432 -0.01427 0.08062 -0.01771 -0.18890
114 9D+2 -0.45383 -0.67108 0.58346 0.05173 0.27029
115 9D-2 0.59872 -0.10154 0.10431 -0.35404 -0.18671
116 4 H 1S 0.07064 0.08202 0.15186 -0.12319 -0.04085
117 2S -1.56791 1.39726 1.25465 2.84234 -1.98846
118 3S 1.31306 4.67192 3.88913 -0.18216 -1.64817
119 4S -0.00957 0.26106 0.17726 -0.02327 -0.18445
120 5PX -0.02364 -0.04601 -0.08312 0.07794 0.02032
121 5PY -0.00656 -0.01444 -0.03254 0.02759 -0.01181
122 5PZ 0.00955 0.04518 0.04141 -0.04683 -0.01068
123 6PX 0.12480 2.05074 1.59459 0.09431 -0.66598
124 6PY 1.62715 -0.11586 0.12561 -0.22072 -0.17280
125 6PZ 0.46002 -1.40403 -0.98680 -0.17379 0.46152
126 7PX 0.03879 1.44639 1.10578 -0.20701 -0.29672
127 7PY 1.25192 -0.10586 0.15823 -0.11838 -0.11804
128 7PZ 0.35143 -0.84045 -0.66024 0.25952 0.34324
129 8D 0 -0.02121 -0.02430 0.00406 -0.01278 0.00973
130 8D+1 -0.02300 -0.06253 0.00506 -0.06741 0.02461
131 8D-1 -0.03756 -0.00416 0.01670 -0.00655 0.05567
132 8D+2 0.01525 0.03349 -0.01676 0.04398 -0.00602
133 8D-2 0.06168 -0.00099 0.00705 0.05080 -0.03522
134 9D 0 -0.37708 -0.00729 -0.12620 0.37177 -0.13556
135 9D+1 0.18449 -0.92271 -0.75533 0.49664 0.01454
136 9D-1 -0.05432 -0.01427 -0.08062 0.01771 -0.18890
137 9D+2 -0.45383 0.67108 0.58346 0.05173 -0.27029
138 9D-2 0.59872 0.10154 0.10431 -0.35404 0.18671
66 67 68 69 70
V V V V V
Eigenvalues -- 2.11971 2.24168 2.24851 2.26556 2.30929
1 1 O 1S 0.02526 -0.01213 0.01223 0.01128 0.00772
2 2S 0.23418 0.13854 -0.32371 -0.48264 -0.23563
3 3S 0.07892 0.07737 -0.13346 -0.19696 -0.09406
4 4S -1.85942 -0.19080 -1.00251 2.75941 1.79525
5 5S -1.23260 0.32467 0.50026 2.32970 1.06099
6 6PX 0.00685 0.06860 -0.06684 -0.03242 0.01674
7 6PY 0.07110 -0.00136 0.02820 0.05326 0.05838
8 6PZ -0.00471 0.01065 -0.04351 -0.02253 -0.01789
9 7PX -0.32967 0.20781 -0.14166 0.09786 0.03869
10 7PY -0.23722 0.24936 -0.01011 0.07977 0.02913
11 7PZ -0.21762 0.09840 -0.10764 0.08079 -0.00810
12 8PX -1.04112 0.29745 0.82345 0.59118 -0.43232
13 8PY 0.04278 -0.99331 1.63702 -1.57844 -1.39110
14 8PZ -0.95930 -0.76462 -0.01325 -0.21696 1.37051
15 9PX -0.38695 -0.01789 -0.04695 0.03059 -0.08676
16 9PY 0.17695 -0.13446 -0.16724 -0.60084 -0.38284
17 9PZ -0.10600 -0.01464 0.06931 -0.08193 0.30430
18 10D 0 -0.01329 0.00328 -0.00665 0.00877 0.00125
19 10D+1 0.00037 0.00118 -0.00098 0.00619 0.00783
20 10D-1 0.00301 -0.00380 -0.01919 -0.00052 0.02303
21 10D+2 -0.02469 0.01086 0.00433 0.00162 0.01020
22 10D-2 0.00420 0.01432 0.00011 -0.00137 0.00365
23 11D 0 -0.48723 -0.18694 -0.07837 0.47993 0.01000
24 11D+1 -0.04360 -0.18945 -0.13695 0.12230 -0.34504
25 11D-1 -0.02745 -0.26854 -0.06837 0.03000 0.32513
26 11D+2 -0.61534 0.33522 0.30511 0.08489 0.20699
27 11D-2 -0.07287 0.03084 0.22758 0.10695 0.14130
28 12D 0 0.40254 -0.26712 0.43501 -1.01070 -0.27355
29 12D+1 -0.44153 -0.33797 0.67792 -0.01512 -0.00748
30 12D-1 -0.06439 0.12889 1.16731 0.35996 -1.45957
31 12D+2 0.50793 -0.73746 0.20800 -0.19613 -0.80814
32 12D-2 -0.18355 -1.04353 0.30910 0.19738 0.06277
33 13F 0 0.02649 0.00938 -0.05115 -0.02123 0.01396
34 13F+1 -0.01315 -0.01066 -0.02215 0.06329 -0.01688
35 13F-1 0.01403 -0.04711 0.00251 -0.01481 -0.00950
36 13F+2 -0.03536 0.00345 0.00687 0.02348 0.05875
37 13F-2 -0.01460 0.00068 -0.02625 -0.00642 0.02350
38 13F+3 -0.00898 0.02462 0.00916 -0.00101 -0.00148
39 13F-3 0.03190 0.00460 -0.00637 0.00818 -0.01107
40 14F 0 -0.13888 -0.02164 0.47653 0.08512 -0.25203
41 14F+1 0.05783 0.07659 0.34227 -0.57591 0.12019
42 14F-1 -0.09938 0.45711 0.00444 0.14142 0.13285
43 14F+2 0.12143 -0.15997 0.20507 -0.04875 -0.73845
44 14F-2 0.00963 -0.03503 0.39347 0.17925 -0.15479
45 14F+3 -0.04042 -0.41628 -0.01646 0.13455 0.02560
46 14F-3 -0.39570 -0.14251 0.15181 0.05711 0.17071
47 2 O 1S 0.02526 -0.01213 -0.01223 -0.01128 -0.00772
48 2S 0.23418 0.13854 0.32371 0.48264 0.23563
49 3S 0.07892 0.07737 0.13346 0.19696 0.09406
50 4S -1.85942 -0.19080 1.00251 -2.75941 -1.79525
51 5S -1.23260 0.32467 -0.50026 -2.32970 -1.06099
52 6PX -0.00685 -0.06860 -0.06684 -0.03242 0.01674
53 6PY -0.07110 0.00136 0.02820 0.05326 0.05838
54 6PZ -0.00471 0.01065 0.04351 0.02253 0.01789
55 7PX 0.32967 -0.20781 -0.14166 0.09786 0.03869
56 7PY 0.23722 -0.24936 -0.01011 0.07977 0.02913
57 7PZ -0.21762 0.09840 0.10764 -0.08079 0.00810
58 8PX 1.04112 -0.29745 0.82345 0.59118 -0.43232
59 8PY -0.04278 0.99331 1.63702 -1.57844 -1.39110
60 8PZ -0.95930 -0.76462 0.01325 0.21696 -1.37051
61 9PX 0.38695 0.01789 -0.04695 0.03059 -0.08676
62 9PY -0.17695 0.13446 -0.16724 -0.60084 -0.38284
63 9PZ -0.10600 -0.01464 -0.06931 0.08193 -0.30430
64 10D 0 -0.01329 0.00328 0.00665 -0.00877 -0.00125
65 10D+1 -0.00037 -0.00118 -0.00098 0.00619 0.00783
66 10D-1 -0.00301 0.00380 -0.01919 -0.00052 0.02303
67 10D+2 -0.02469 0.01086 -0.00433 -0.00162 -0.01020
68 10D-2 0.00420 0.01432 -0.00011 0.00137 -0.00365
69 11D 0 -0.48723 -0.18694 0.07837 -0.47993 -0.01000
70 11D+1 0.04360 0.18945 -0.13695 0.12230 -0.34504
71 11D-1 0.02745 0.26854 -0.06837 0.03000 0.32513
72 11D+2 -0.61534 0.33522 -0.30511 -0.08489 -0.20699
73 11D-2 -0.07287 0.03084 -0.22758 -0.10695 -0.14130
74 12D 0 0.40254 -0.26712 -0.43501 1.01070 0.27355
75 12D+1 0.44153 0.33797 0.67792 -0.01512 -0.00748
76 12D-1 0.06439 -0.12889 1.16731 0.35996 -1.45957
77 12D+2 0.50793 -0.73746 -0.20800 0.19613 0.80814
78 12D-2 -0.18355 -1.04353 -0.30910 -0.19738 -0.06277
79 13F 0 0.02649 0.00938 0.05115 0.02123 -0.01396
80 13F+1 0.01315 0.01066 -0.02215 0.06329 -0.01688
81 13F-1 -0.01403 0.04711 0.00251 -0.01481 -0.00950
82 13F+2 -0.03536 0.00345 -0.00687 -0.02348 -0.05875
83 13F-2 -0.01460 0.00068 0.02625 0.00642 -0.02350
84 13F+3 0.00898 -0.02462 0.00916 -0.00101 -0.00148
85 13F-3 -0.03190 -0.00460 -0.00637 0.00818 -0.01107
86 14F 0 -0.13888 -0.02164 -0.47653 -0.08512 0.25203
87 14F+1 -0.05783 -0.07659 0.34227 -0.57591 0.12019
88 14F-1 0.09938 -0.45711 0.00444 0.14142 0.13285
89 14F+2 0.12143 -0.15997 -0.20507 0.04875 0.73845
90 14F-2 0.00963 -0.03503 -0.39347 -0.17925 0.15479
91 14F+3 0.04042 0.41628 -0.01646 0.13455 0.02560
92 14F-3 0.39570 0.14251 0.15181 0.05711 0.17071
93 3 H 1S -0.08144 -0.09974 0.11606 0.09393 -0.00034
94 2S 2.31075 1.05083 -1.61256 -1.03816 0.49504
95 3S 1.42328 -0.71197 0.77319 0.47266 0.62009
96 4S 0.05578 -0.03175 0.16098 0.16888 0.17055
97 5PX -0.04630 -0.04394 0.10139 0.03444 -0.01924
98 5PY 0.02205 -0.02237 -0.00493 0.00771 0.01418
99 5PZ -0.04143 -0.06705 0.02163 0.08044 -0.02269
100 6PX -0.94338 0.24311 -0.19608 -0.12795 0.05190
101 6PY -0.17212 0.50226 -0.66972 -0.27050 -0.35353
102 6PZ -0.36961 0.60569 -0.50074 0.45336 0.01112
103 7PX -0.22161 0.33334 -0.36456 -0.39656 -0.19150
104 7PY 0.12170 0.24133 -0.44645 -0.31369 -0.29326
105 7PZ -0.11174 0.33679 -0.47002 -0.00243 -0.14827
106 8D 0 -0.01414 0.04356 0.05443 -0.02743 0.01120
107 8D+1 0.11605 0.00607 -0.02381 -0.10739 -0.06106
108 8D-1 0.00642 0.01566 0.00234 -0.00480 0.02180
109 8D+2 0.04696 -0.02269 -0.06056 -0.02431 -0.00647
110 8D-2 -0.01001 0.00698 0.01655 0.00390 -0.00507
111 9D 0 -0.02352 -0.12898 -0.14959 -0.02830 -0.13219
112 9D+1 -0.13007 -0.50087 0.48999 0.26947 -0.01443
113 9D-1 -0.06986 -0.53393 0.17760 0.00498 0.22295
114 9D+2 0.11138 0.00775 0.22667 0.02249 -0.10796
115 9D-2 0.16013 -0.08601 0.44571 0.18584 0.27072
116 4 H 1S -0.08144 -0.09974 -0.11606 -0.09393 0.00034
117 2S 2.31075 1.05083 1.61256 1.03816 -0.49504
118 3S 1.42328 -0.71197 -0.77319 -0.47266 -0.62009
119 4S 0.05578 -0.03175 -0.16098 -0.16888 -0.17055
120 5PX 0.04630 0.04394 0.10139 0.03444 -0.01924
121 5PY -0.02205 0.02237 -0.00493 0.00771 0.01418
122 5PZ -0.04143 -0.06705 -0.02163 -0.08044 0.02269
123 6PX 0.94338 -0.24311 -0.19608 -0.12795 0.05190
124 6PY 0.17212 -0.50226 -0.66972 -0.27050 -0.35353
125 6PZ -0.36961 0.60569 0.50074 -0.45336 -0.01112
126 7PX 0.22161 -0.33334 -0.36456 -0.39656 -0.19150
127 7PY -0.12170 -0.24133 -0.44645 -0.31369 -0.29326
128 7PZ -0.11174 0.33679 0.47002 0.00243 0.14827
129 8D 0 -0.01414 0.04356 -0.05443 0.02743 -0.01120
130 8D+1 -0.11605 -0.00607 -0.02381 -0.10739 -0.06106
131 8D-1 -0.00642 -0.01566 0.00234 -0.00480 0.02180
132 8D+2 0.04696 -0.02269 0.06056 0.02431 0.00647
133 8D-2 -0.01001 0.00698 -0.01655 -0.00390 0.00507
134 9D 0 -0.02352 -0.12898 0.14959 0.02830 0.13219
135 9D+1 0.13007 0.50087 0.48999 0.26947 -0.01443
136 9D-1 0.06986 0.53393 0.17760 0.00498 0.22295
137 9D+2 0.11138 0.00775 -0.22667 -0.02249 0.10796
138 9D-2 0.16013 -0.08601 -0.44571 -0.18584 -0.27072
71 72 73 74 75
V V V V V
Eigenvalues -- 2.36379 2.39267 2.43872 2.49036 2.53411
1 1 O 1S -0.00669 -0.00044 0.00240 -0.00583 -0.01418
2 2S -0.16426 -0.16097 -0.16027 -0.16446 0.44867
3 3S -0.04059 -0.06174 -0.11214 -0.14001 0.23399
4 4S -1.77799 -0.66539 7.36457 7.05607 -3.37226
5 5S -1.23234 -0.58024 4.10644 4.71590 -0.94818
6 6PX -0.07651 -0.03050 0.08686 0.00622 -0.02314
7 6PY -0.02168 -0.02369 -0.00818 -0.01873 0.00093
8 6PZ -0.03437 -0.04549 0.05514 0.04391 0.05412
9 7PX -0.51007 -0.17517 0.69490 0.28631 -0.36189
10 7PY -0.31505 -0.16794 0.23819 -0.32180 -0.13490
11 7PZ -0.27941 -0.15160 0.49143 0.25353 -0.13299
12 8PX 1.26297 -0.43585 1.41978 0.96829 -1.83670
13 8PY 1.16476 0.12530 -2.24607 -4.69638 1.10007
14 8PZ -0.17504 0.06354 1.47050 0.13807 -1.48996
15 9PX 0.33382 -0.12829 0.17753 0.02976 0.24539
16 9PY 0.18187 0.07012 -0.42734 -1.14374 0.36020
17 9PZ -0.09111 0.07563 0.12226 -0.14917 -0.11202
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19 10D+1 -0.00230 -0.00883 0.00471 -0.00155 0.00816
20 10D-1 0.00187 -0.00034 0.00621 -0.01127 0.01045
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22 10D-2 0.01181 -0.00810 -0.00158 -0.00794 0.01620
23 11D 0 0.30751 -0.35863 -0.25092 -0.02202 -0.06996
24 11D+1 -0.52827 -0.37202 0.82397 0.29623 -0.30922
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26 11D+2 -0.20805 0.23139 0.26867 0.06841 -0.33171
27 11D-2 0.18631 -0.10867 0.04842 -0.21328 0.16124
28 12D 0 -0.15782 0.32585 0.08135 -0.66720 0.35063
29 12D+1 0.89613 0.68800 -0.25909 0.20914 -0.69215
30 12D-1 0.31807 -0.15508 -0.38673 0.29841 0.29774
31 12D+2 0.51226 0.10549 -0.61021 -1.35516 -0.63569
32 12D-2 -0.71809 0.77604 -0.11699 -0.27462 -0.35546
33 13F 0 0.04875 0.01227 -0.05742 -0.02587 -0.03847
34 13F+1 0.00692 -0.06043 0.01593 -0.00441 -0.00948
35 13F-1 -0.00573 0.03423 0.03218 -0.02882 0.00648
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38 13F+3 0.02209 -0.00597 0.01864 0.00198 0.02454
39 13F-3 0.00838 -0.01541 0.01201 -0.03957 -0.03152
40 14F 0 -0.37014 -0.11326 0.32448 0.22754 0.63874
41 14F+1 -0.10854 0.61292 -0.02809 0.11630 -0.00599
42 14F-1 0.05293 -0.29424 -0.29370 0.45645 -0.10237
43 14F+2 0.30100 0.07180 -0.48337 0.20371 -0.18959
44 14F-2 -0.25476 -0.16477 -0.00073 -0.31291 -0.25129
45 14F+3 -0.35105 0.17765 -0.01717 -0.06479 -0.60707
46 14F-3 -0.12719 0.14247 -0.03726 0.69490 0.17189
47 2 O 1S -0.00669 -0.00044 -0.00240 0.00583 -0.01418
48 2S -0.16426 -0.16097 0.16027 0.16446 0.44867
49 3S -0.04059 -0.06174 0.11214 0.14001 0.23399
50 4S -1.77799 -0.66539 -7.36457 -7.05607 -3.37226
51 5S -1.23234 -0.58024 -4.10644 -4.71590 -0.94818
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54 6PZ -0.03437 -0.04549 -0.05514 -0.04391 0.05412
55 7PX 0.51007 0.17517 0.69490 0.28631 0.36189
56 7PY 0.31505 0.16794 0.23819 -0.32180 0.13490
57 7PZ -0.27941 -0.15160 -0.49143 -0.25353 -0.13299
58 8PX -1.26297 0.43585 1.41978 0.96829 1.83670
59 8PY -1.16476 -0.12530 -2.24607 -4.69638 -1.10007
60 8PZ -0.17504 0.06354 -1.47050 -0.13807 -1.48996
61 9PX -0.33382 0.12829 0.17753 0.02976 -0.24539
62 9PY -0.18187 -0.07012 -0.42734 -1.14374 -0.36020
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66 10D-1 -0.00187 0.00034 0.00621 -0.01127 -0.01045
67 10D+2 0.00169 -0.00176 -0.00816 -0.01430 0.00768
68 10D-2 0.01181 -0.00810 0.00158 0.00794 0.01620
69 11D 0 0.30751 -0.35863 0.25092 0.02202 -0.06996
70 11D+1 0.52827 0.37202 0.82397 0.29623 0.30922
71 11D-1 -0.10900 -0.07302 0.01830 -0.09841 0.02576
72 11D+2 -0.20805 0.23139 -0.26867 -0.06841 -0.33171
73 11D-2 0.18631 -0.10867 -0.04842 0.21328 0.16124
74 12D 0 -0.15782 0.32585 -0.08135 0.66720 0.35063
75 12D+1 -0.89613 -0.68800 -0.25909 0.20914 0.69215
76 12D-1 -0.31807 0.15508 -0.38673 0.29841 -0.29774
77 12D+2 0.51226 0.10549 0.61021 1.35516 -0.63569
78 12D-2 -0.71809 0.77604 0.11699 0.27462 -0.35546
79 13F 0 0.04875 0.01227 0.05742 0.02587 -0.03847
80 13F+1 -0.00692 0.06043 0.01593 -0.00441 0.00948
81 13F-1 0.00573 -0.03423 0.03218 -0.02882 -0.00648
82 13F+2 -0.03932 -0.00151 -0.07600 0.00124 -0.01900
83 13F-2 0.02103 0.01635 -0.00849 -0.04281 0.00880
84 13F+3 -0.02209 0.00597 0.01864 0.00198 -0.02454
85 13F-3 -0.00838 0.01541 0.01201 -0.03957 0.03152
86 14F 0 -0.37014 -0.11326 -0.32448 -0.22754 0.63874
87 14F+1 0.10854 -0.61292 -0.02809 0.11630 0.00599
88 14F-1 -0.05293 0.29424 -0.29370 0.45645 0.10237
89 14F+2 0.30100 0.07180 0.48337 -0.20371 -0.18959
90 14F-2 -0.25476 -0.16477 0.00073 0.31291 -0.25129
91 14F+3 0.35105 -0.17765 -0.01717 -0.06479 0.60707
92 14F-3 0.12719 -0.14247 -0.03726 0.69490 -0.17189
93 3 H 1S 0.00124 0.02966 0.02070 0.01789 -0.08727
94 2S 0.21732 -0.27717 -2.97521 -1.63325 4.30793
95 3S 2.19609 1.13605 -3.49189 -1.52230 0.92287
96 4S 0.12047 0.05010 -0.18812 0.07761 0.06919
97 5PX -0.01039 0.06261 0.02214 0.02988 -0.10963
98 5PY 0.04748 0.01703 -0.01059 -0.01920 0.01933
99 5PZ 0.00301 -0.00976 0.01136 0.01879 -0.08676
100 6PX -1.14607 -0.53700 1.96741 0.86445 -0.45295
101 6PY -0.83939 -0.05134 0.69879 1.05149 -1.43310
102 6PZ -0.63642 -0.43779 1.22908 0.37164 -0.65982
103 7PX -0.79330 -0.40049 1.08346 0.41833 0.15847
104 7PY -0.71851 -0.15243 0.33197 0.67387 -0.82500
105 7PZ -0.43982 -0.38502 0.71776 0.14135 0.02266
106 8D 0 0.01948 0.02617 0.00562 -0.00672 0.06352
107 8D+1 0.05994 0.04064 -0.15778 -0.05259 0.09498
108 8D-1 0.00893 0.01308 -0.02210 0.01953 0.00900
109 8D+2 0.07682 0.01333 -0.13120 -0.10097 0.10088
110 8D-2 -0.00614 -0.01502 -0.06887 0.03116 0.02332
111 9D 0 -0.07969 -0.20546 -0.07722 0.22725 -0.23065
112 9D+1 0.30857 0.16810 -0.28970 -0.05170 -0.24415
113 9D-1 0.18061 0.18023 -0.23878 -0.22316 0.42249
114 9D+2 0.07237 0.34424 -0.34518 0.22828 -0.57334
115 9D-2 0.60421 -0.08502 -0.19535 -0.51359 0.37258
116 4 H 1S 0.00124 0.02966 -0.02070 -0.01789 -0.08727
117 2S 0.21732 -0.27717 2.97521 1.63325 4.30793
118 3S 2.19609 1.13605 3.49189 1.52230 0.92287
119 4S 0.12047 0.05010 0.18812 -0.07761 0.06919
120 5PX 0.01039 -0.06261 0.02214 0.02988 0.10963
121 5PY -0.04748 -0.01703 -0.01059 -0.01920 -0.01933
122 5PZ 0.00301 -0.00976 -0.01136 -0.01879 -0.08676
123 6PX 1.14607 0.53700 1.96741 0.86445 0.45295
124 6PY 0.83939 0.05134 0.69879 1.05149 1.43310
125 6PZ -0.63642 -0.43779 -1.22908 -0.37164 -0.65982
126 7PX 0.79330 0.40049 1.08346 0.41833 -0.15847
127 7PY 0.71851 0.15243 0.33197 0.67387 0.82500
128 7PZ -0.43982 -0.38502 -0.71776 -0.14135 0.02266
129 8D 0 0.01948 0.02617 -0.00562 0.00672 0.06352
130 8D+1 -0.05994 -0.04064 -0.15778 -0.05259 -0.09498
131 8D-1 -0.00893 -0.01308 -0.02210 0.01953 -0.00900
132 8D+2 0.07682 0.01333 0.13120 0.10097 0.10088
133 8D-2 -0.00614 -0.01502 0.06887 -0.03116 0.02332
134 9D 0 -0.07969 -0.20546 0.07722 -0.22725 -0.23065
135 9D+1 -0.30857 -0.16810 -0.28970 -0.05170 0.24415
136 9D-1 -0.18061 -0.18023 -0.23878 -0.22316 -0.42249
137 9D+2 0.07237 0.34424 0.34518 -0.22828 -0.57334
138 9D-2 0.60421 -0.08502 0.19535 0.51359 0.37258
76 77 78 79 80
V V V V V
Eigenvalues -- 2.57405 2.59126 2.65077 2.71145 2.72482
1 1 O 1S -0.00066 0.00673 -0.00423 -0.00765 -0.00386
2 2S 0.13814 -0.08409 0.20682 0.51810 0.47369
3 3S 0.15721 0.03909 0.11261 0.29743 0.23268
4 4S -9.94363 -2.68414 -2.22062 -7.40809 -3.95357
5 5S -2.71160 -2.62224 -0.27694 -3.73104 -2.46495
6 6PX -0.05442 -0.07633 0.04580 0.02708 -0.00953
7 6PY 0.03478 0.04295 0.04258 0.01723 0.03397
8 6PZ -0.08467 0.02180 -0.06921 -0.07159 0.04247
9 7PX -0.80335 -0.48235 -0.06123 -0.49526 -0.30401
10 7PY -0.09625 0.13901 0.07070 -0.13714 -0.12066
11 7PZ -0.57437 -0.21120 -0.22411 -0.41528 -0.17563
12 8PX -7.64961 -4.21867 -2.00409 -3.81538 -3.36600
13 8PY -2.18035 -4.07804 0.08048 -0.92122 0.04701
14 8PZ -3.60511 -3.32244 -1.09007 -5.50819 -0.87992
15 9PX -0.56375 -0.33709 -0.09968 -0.30200 -0.28399
16 9PY -0.29246 -0.10425 -0.09736 0.33789 0.36141
17 9PZ -0.29641 -0.42177 0.01909 -0.26698 -0.01789
18 10D 0 -0.00256 -0.00456 0.00259 -0.00099 -0.00701
19 10D+1 0.00623 0.01363 0.01421 0.00427 0.00226
20 10D-1 0.00111 0.00148 -0.01653 -0.00403 -0.00046
21 10D+2 -0.00143 0.00740 0.00828 -0.00294 0.00563
22 10D-2 -0.00942 -0.00783 0.00529 0.00794 0.00063
23 11D 0 0.15507 0.26840 -0.00456 -0.32370 0.16591
24 11D+1 -0.99482 -0.53395 -0.01416 -0.80268 -0.05479
25 11D-1 -0.35901 -0.21833 0.57497 -0.02425 -0.08243
26 11D+2 -0.53114 -0.21937 -0.11727 -0.27240 -0.35594
27 11D-2 -0.32610 0.01847 -0.04253 -0.51629 -0.05155
28 12D 0 -0.46057 -0.13419 -0.12806 -0.22452 0.40288
29 12D+1 -1.62898 -1.15653 -0.78291 -1.79980 -0.91312
30 12D-1 -0.33514 0.15634 -0.49896 0.59728 0.16171
31 12D+2 -1.51762 -1.98520 -0.75575 -0.73320 -0.84655
32 12D-2 1.21976 -0.95478 0.29136 -0.02728 -0.23347
33 13F 0 0.00354 -0.00824 0.05403 -0.01696 -0.00630
34 13F+1 -0.01115 0.00050 -0.00285 0.01222 -0.02359
35 13F-1 -0.01748 0.02604 0.00063 0.00634 -0.07745
36 13F+2 -0.03152 -0.01749 0.06990 -0.03905 0.00243
37 13F-2 -0.01452 0.01594 0.01020 -0.00854 -0.02697
38 13F+3 -0.07109 0.04528 0.00923 -0.07410 0.00347
39 13F-3 -0.01269 -0.00168 -0.01518 -0.02747 0.03134
40 14F 0 0.31253 0.38086 -0.33366 0.57397 0.31493
41 14F+1 -0.09873 -0.08029 -0.13868 -0.59149 0.22179
42 14F-1 0.12235 -0.33031 -0.06043 -0.11491 0.87017
43 14F+2 -0.37356 -0.20354 -0.77872 -0.11326 -0.41280
44 14F-2 -0.12910 -0.36447 -0.12800 -0.15051 0.17787
45 14F+3 0.59966 -0.64255 -0.27276 0.40555 -0.25757
46 14F-3 -0.14698 -0.17228 0.11449 0.12659 -0.43836
47 2 O 1S -0.00066 -0.00673 -0.00423 0.00765 0.00386
48 2S 0.13814 0.08409 0.20682 -0.51810 -0.47369
49 3S 0.15721 -0.03909 0.11261 -0.29743 -0.23268
50 4S -9.94363 2.68414 -2.22062 7.40809 3.95357
51 5S -2.71160 2.62224 -0.27694 3.73104 2.46495
52 6PX 0.05442 -0.07633 -0.04580 0.02708 -0.00953
53 6PY -0.03478 0.04295 -0.04258 0.01723 0.03397
54 6PZ -0.08467 -0.02180 -0.06921 0.07159 -0.04247
55 7PX 0.80335 -0.48235 0.06123 -0.49526 -0.30401
56 7PY 0.09625 0.13901 -0.07070 -0.13714 -0.12066
57 7PZ -0.57437 0.21120 -0.22411 0.41528 0.17563
58 8PX 7.64961 -4.21867 2.00409 -3.81538 -3.36600
59 8PY 2.18035 -4.07804 -0.08048 -0.92122 0.04701
60 8PZ -3.60511 3.32244 -1.09007 5.50819 0.87992
61 9PX 0.56375 -0.33709 0.09968 -0.30200 -0.28399
62 9PY 0.29246 -0.10425 0.09736 0.33789 0.36141
63 9PZ -0.29641 0.42177 0.01909 0.26698 0.01789
64 10D 0 -0.00256 0.00456 0.00259 0.00099 0.00701
65 10D+1 -0.00623 0.01363 -0.01421 0.00427 0.00226
66 10D-1 -0.00111 0.00148 0.01653 -0.00403 -0.00046
67 10D+2 -0.00143 -0.00740 0.00828 0.00294 -0.00563
68 10D-2 -0.00942 0.00783 0.00529 -0.00794 -0.00063
69 11D 0 0.15507 -0.26840 -0.00456 0.32370 -0.16591
70 11D+1 0.99482 -0.53395 0.01416 -0.80268 -0.05479
71 11D-1 0.35901 -0.21833 -0.57497 -0.02425 -0.08243
72 11D+2 -0.53114 0.21937 -0.11727 0.27240 0.35594
73 11D-2 -0.32610 -0.01847 -0.04253 0.51629 0.05155
74 12D 0 -0.46057 0.13419 -0.12806 0.22452 -0.40288
75 12D+1 1.62898 -1.15653 0.78291 -1.79980 -0.91312
76 12D-1 0.33514 0.15634 0.49896 0.59728 0.16171
77 12D+2 -1.51762 1.98520 -0.75575 0.73320 0.84655
78 12D-2 1.21976 0.95478 0.29136 0.02728 0.23347
79 13F 0 0.00354 0.00824 0.05403 0.01696 0.00630
80 13F+1 0.01115 0.00050 0.00285 0.01222 -0.02359
81 13F-1 0.01748 0.02604 -0.00063 0.00634 -0.07745
82 13F+2 -0.03152 0.01749 0.06990 0.03905 -0.00243
83 13F-2 -0.01452 -0.01594 0.01020 0.00854 0.02697
84 13F+3 0.07109 0.04528 -0.00923 -0.07410 0.00347
85 13F-3 0.01269 -0.00168 0.01518 -0.02747 0.03134
86 14F 0 0.31253 -0.38086 -0.33366 -0.57397 -0.31493
87 14F+1 0.09873 -0.08029 0.13868 -0.59149 0.22179
88 14F-1 -0.12235 -0.33031 0.06043 -0.11491 0.87017
89 14F+2 -0.37356 0.20354 -0.77872 0.11326 0.41280
90 14F-2 -0.12910 0.36447 -0.12800 0.15051 -0.17787
91 14F+3 -0.59966 -0.64255 0.27276 0.40555 -0.25757
92 14F-3 0.14698 -0.17228 -0.11449 0.12659 -0.43836
93 3 H 1S -0.25283 -0.29700 -0.15954 -0.18144 -0.15879
94 2S 10.38800 7.78320 3.02622 8.78684 5.01520
95 3S 3.89300 2.69264 0.12912 2.60598 1.17419
96 4S 0.20448 0.16519 0.03735 0.09431 0.02349
97 5PX -0.12562 -0.11754 -0.08219 -0.11598 -0.07639
98 5PY -0.03267 -0.06110 -0.04097 -0.00393 -0.01401
99 5PZ -0.07391 -0.07781 -0.04807 -0.08627 -0.09343
100 6PX -2.88152 -1.23945 -0.16783 -2.56940 -0.10279
101 6PY -0.14945 0.22430 -0.60371 -0.54155 -0.61242
102 6PZ -1.63224 -1.21923 -0.13223 -0.16349 -1.46831
103 7PX -0.87526 -0.34388 0.08858 -0.48688 0.33297
104 7PY 0.15154 0.46892 -0.12309 0.08708 -0.12025
105 7PZ -0.38465 -0.45656 0.03041 0.10261 -0.37719
106 8D 0 -0.02123 0.01067 -0.03574 -0.05233 0.02834
107 8D+1 0.16769 0.04316 -0.01766 0.15488 0.10318
108 8D-1 0.05934 0.00125 0.00163 0.05680 0.03693
109 8D+2 0.14310 -0.00631 0.00222 0.16482 0.04462
110 8D-2 0.05030 0.02644 0.03276 0.06954 0.03620
111 9D 0 0.13965 0.28935 0.14417 -0.42081 0.41659
112 9D+1 -0.01004 -0.15693 -0.22938 -0.27463 0.00782
113 9D-1 -0.22566 -0.07991 0.29844 -0.25822 -0.11838
114 9D+2 0.40554 0.14131 -0.07521 0.08372 -0.52270
115 9D-2 -0.12069 -0.30128 0.17085 -0.26631 0.03164
116 4 H 1S -0.25283 0.29700 -0.15954 0.18144 0.15879
117 2S 10.38800 -7.78320 3.02622 -8.78684 -5.01520
118 3S 3.89300 -2.69264 0.12912 -2.60598 -1.17419
119 4S 0.20448 -0.16519 0.03735 -0.09431 -0.02349
120 5PX 0.12562 -0.11754 0.08219 -0.11598 -0.07639
121 5PY 0.03267 -0.06110 0.04097 -0.00393 -0.01401
122 5PZ -0.07391 0.07781 -0.04807 0.08627 0.09343
123 6PX 2.88152 -1.23945 0.16783 -2.56940 -0.10279
124 6PY 0.14945 0.22430 0.60371 -0.54155 -0.61242
125 6PZ -1.63224 1.21923 -0.13223 0.16349 1.46831
126 7PX 0.87526 -0.34388 -0.08858 -0.48688 0.33297
127 7PY -0.15154 0.46892 0.12309 0.08708 -0.12025
128 7PZ -0.38465 0.45656 0.03041 -0.10261 0.37719
129 8D 0 -0.02123 -0.01067 -0.03574 0.05233 -0.02834
130 8D+1 -0.16769 0.04316 0.01766 0.15488 0.10318
131 8D-1 -0.05934 0.00125 -0.00163 0.05680 0.03693
132 8D+2 0.14310 0.00631 0.00222 -0.16482 -0.04462
133 8D-2 0.05030 -0.02644 0.03276 -0.06954 -0.03620
134 9D 0 0.13965 -0.28935 0.14417 0.42081 -0.41659
135 9D+1 0.01004 -0.15693 0.22938 -0.27463 0.00782
136 9D-1 0.22566 -0.07991 -0.29844 -0.25822 -0.11838
137 9D+2 0.40554 -0.14131 -0.07521 -0.08372 0.52270
138 9D-2 -0.12069 0.30128 0.17085 0.26631 -0.03164
81 82 83 84 85
V V V V V
Eigenvalues -- 2.79141 2.81303 2.93555 2.93903 3.15685
1 1 O 1S -0.00002 -0.00704 -0.02238 -0.01307 -0.03006
2 2S -0.04829 0.05315 0.21837 0.71191 0.63173
3 3S -0.06530 0.03220 0.12125 0.32871 0.30466
4 4S 3.64518 0.09934 -0.70117 -4.97171 -1.63208
5 5S 1.67507 -0.28918 0.19979 -2.60048 -0.47958
6 6PX 0.01773 0.04006 0.01553 0.00528 0.01948
7 6PY -0.00460 -0.02396 -0.08414 0.05282 -0.14471
8 6PZ 0.01708 -0.05193 0.00441 0.03458 -0.02650
9 7PX 0.20183 -0.08470 -0.29241 -0.26183 -0.32454
10 7PY -0.02500 -0.10887 -0.45297 -0.28264 -0.78419
11 7PZ 0.19224 -0.09233 -0.17600 -0.14597 -0.17076
12 8PX 2.37738 2.28820 -1.30584 -0.84725 -0.00541
13 8PY 0.03281 0.71687 2.09838 5.26191 -0.95850
14 8PZ -1.01509 -1.83617 0.13906 -0.73634 -0.30832
15 9PX 0.34116 0.11718 0.09720 -0.05556 -0.13157
16 9PY -0.10492 0.19877 0.27443 0.87950 -0.21820
17 9PZ -0.13820 -0.18722 0.04788 0.07868 0.06925
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21 10D+2 0.00868 0.00378 0.01964 -0.00203 0.04212
22 10D-2 -0.01048 0.00169 -0.00358 -0.00780 0.00152
23 11D 0 -0.71281 -0.67251 0.14645 0.12496 0.10794
24 11D+1 0.07057 -0.35480 -0.35610 -0.05069 0.12425
25 11D-1 0.03471 -0.04914 0.18757 0.13742 -0.23473
26 11D+2 0.48361 0.36675 -0.21592 -0.32418 0.03145
27 11D-2 0.55175 -0.03426 0.04021 0.43774 -0.64022
28 12D 0 -0.82793 -0.72737 0.37377 0.41104 0.48581
29 12D+1 0.11719 -0.39563 -0.30713 -0.48408 -0.12159
30 12D-1 0.50810 -0.01046 0.61121 0.61552 -0.59049
31 12D+2 0.17503 0.66524 0.11813 0.06692 0.63972
32 12D-2 -0.15534 -0.37978 0.92867 0.93951 -1.16035
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37 13F-2 0.01100 -0.01535 -0.10458 -0.02942 0.01733
38 13F+3 0.04901 0.00259 0.01364 0.01903 0.00461
39 13F-3 0.01418 -0.01582 0.01946 -0.06324 0.04324
40 14F 0 -0.22689 -0.18243 0.03786 -0.13749 -0.00129
41 14F+1 -0.68998 -1.12890 0.15268 -0.11733 0.02553
42 14F-1 0.30727 -0.29976 -0.23032 -0.21841 -0.49512
43 14F+2 0.15432 0.08675 -0.12931 -0.37234 0.20861
44 14F-2 0.01948 0.12017 1.28911 0.57386 -0.67667
45 14F+3 -0.25786 -0.01304 -0.47936 -0.40316 -0.10436
46 14F-3 0.03344 0.20979 -0.15604 0.97574 -0.86542
47 2 O 1S 0.00002 -0.00704 -0.02238 0.01307 -0.03006
48 2S 0.04829 0.05315 0.21837 -0.71191 0.63173
49 3S 0.06530 0.03220 0.12125 -0.32871 0.30466
50 4S -3.64518 0.09934 -0.70117 4.97171 -1.63208
51 5S -1.67507 -0.28918 0.19979 2.60048 -0.47958
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58 8PX 2.37738 -2.28820 1.30584 -0.84725 0.00541
59 8PY 0.03281 -0.71687 -2.09838 5.26191 0.95850
60 8PZ 1.01509 -1.83617 0.13906 0.73634 -0.30832
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62 9PY -0.10492 -0.19877 -0.27443 0.87950 0.21820
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67 10D+2 -0.00868 0.00378 0.01964 0.00203 0.04212
68 10D-2 0.01048 0.00169 -0.00358 0.00780 0.00152
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70 11D+1 0.07057 0.35480 0.35610 -0.05069 -0.12425
71 11D-1 0.03471 0.04914 -0.18757 0.13742 0.23473
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73 11D-2 -0.55175 -0.03426 0.04021 -0.43774 -0.64022
74 12D 0 0.82793 -0.72737 0.37377 -0.41104 0.48581
75 12D+1 0.11719 0.39563 0.30713 -0.48408 0.12159
76 12D-1 0.50810 0.01046 -0.61121 0.61552 0.59049
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78 12D-2 0.15534 -0.37978 0.92867 -0.93951 -1.16035
79 13F 0 -0.00399 0.01093 0.01672 -0.02262 0.02004
80 13F+1 0.05460 -0.06749 0.01925 0.00556 0.00701
81 13F-1 -0.02479 -0.02352 -0.02477 0.02752 -0.04264
82 13F+2 -0.00045 -0.01400 -0.01665 0.00486 -0.03900
83 13F-2 -0.01100 -0.01535 -0.10458 0.02942 0.01733
84 13F+3 0.04901 -0.00259 -0.01364 0.01903 -0.00461
85 13F-3 0.01418 0.01582 -0.01946 -0.06324 -0.04324
86 14F 0 0.22689 -0.18243 0.03786 0.13749 -0.00129
87 14F+1 -0.68998 1.12890 -0.15268 -0.11733 -0.02553
88 14F-1 0.30727 0.29976 0.23032 -0.21841 0.49512
89 14F+2 -0.15432 0.08675 -0.12931 0.37234 0.20861
90 14F-2 -0.01948 0.12017 1.28911 -0.57386 -0.67667
91 14F+3 -0.25786 0.01304 0.47936 -0.40316 0.10436
92 14F-3 0.03344 -0.20979 0.15604 0.97574 0.86542
93 3 H 1S 0.00062 -0.06117 -0.20249 -0.06325 -0.16202
94 2S -2.69779 -0.07725 1.58063 1.74552 2.06159
95 3S -1.79797 0.32900 -0.54944 -0.84903 0.29314
96 4S -0.10444 0.00947 -0.01144 -0.13970 0.06317
97 5PX 0.03462 -0.02056 -0.06871 -0.07070 -0.12884
98 5PY -0.00865 -0.01393 -0.01804 0.02400 -0.09874
99 5PZ -0.02137 -0.03211 -0.04848 -0.00079 -0.06399
100 6PX 0.07475 -1.40939 -0.04290 -0.00503 -0.73987
101 6PY -0.02863 -0.45658 -1.82376 -2.38911 1.58394
102 6PZ 2.05224 1.94562 -0.72016 -0.06606 -0.66927
103 7PX -0.10888 -0.39880 0.22271 0.60247 -0.14281
104 7PY 0.09721 -0.31736 -0.42766 -0.52543 0.71138
105 7PZ 0.82805 0.63920 -0.01237 0.22584 -0.19634
106 8D 0 -0.03171 -0.08678 0.00819 -0.02160 0.03593
107 8D+1 -0.09336 -0.03732 0.05345 0.11497 0.06337
108 8D-1 0.01131 -0.02775 0.08854 0.08916 -0.02079
109 8D+2 -0.06109 0.04661 0.00653 0.03649 0.11941
110 8D-2 -0.02503 0.04173 0.07938 0.12896 -0.04920
111 9D 0 -0.50438 -0.81016 0.24561 0.05517 0.11228
112 9D+1 -0.44327 -0.33406 0.09625 -0.23783 0.14535
113 9D-1 -0.17289 0.00808 0.26657 0.51693 -0.28622
114 9D+2 0.47751 0.29186 -0.02902 -0.16064 0.15480
115 9D-2 0.43140 0.24104 0.54408 0.46942 -0.54833
116 4 H 1S -0.00062 -0.06117 -0.20249 0.06325 -0.16202
117 2S 2.69779 -0.07725 1.58063 -1.74552 2.06159
118 3S 1.79797 0.32900 -0.54944 0.84903 0.29314
119 4S 0.10444 0.00947 -0.01144 0.13970 0.06317
120 5PX 0.03462 0.02056 0.06871 -0.07070 0.12884
121 5PY -0.00865 0.01393 0.01804 0.02400 0.09874
122 5PZ 0.02137 -0.03211 -0.04848 0.00079 -0.06399
123 6PX 0.07475 1.40939 0.04290 -0.00503 0.73987
124 6PY -0.02863 0.45658 1.82376 -2.38911 -1.58394
125 6PZ -2.05224 1.94562 -0.72016 0.06606 -0.66927
126 7PX -0.10888 0.39880 -0.22271 0.60247 0.14281
127 7PY 0.09721 0.31736 0.42766 -0.52543 -0.71138
128 7PZ -0.82805 0.63920 -0.01237 -0.22584 -0.19634
129 8D 0 0.03171 -0.08678 0.00819 0.02160 0.03593
130 8D+1 -0.09336 0.03732 -0.05345 0.11497 -0.06337
131 8D-1 0.01131 0.02775 -0.08854 0.08916 0.02079
132 8D+2 0.06109 0.04661 0.00653 -0.03649 0.11941
133 8D-2 0.02503 0.04173 0.07938 -0.12896 -0.04920
134 9D 0 0.50438 -0.81016 0.24561 -0.05517 0.11228
135 9D+1 -0.44327 0.33406 -0.09625 -0.23783 -0.14535
136 9D-1 -0.17289 -0.00808 -0.26657 0.51693 0.28622
137 9D+2 -0.47751 0.29186 -0.02902 0.16064 0.15480
138 9D-2 -0.43140 0.24104 0.54408 -0.46942 -0.54833
86 87 88 89 90
V V V V V
Eigenvalues -- 3.19978 3.21642 3.28255 3.72486 3.81436
1 1 O 1S -0.02180 -0.01729 -0.00309 -0.01221 0.00949
2 2S -0.79631 0.42489 -0.32450 0.18545 -0.05791
3 3S -0.45026 0.16475 -0.15320 0.10151 -0.02913
4 4S 9.31647 2.60736 0.31809 -1.25491 -0.27412
5 5S 4.43179 0.34987 0.57331 -1.70946 1.97819
6 6PX 0.03666 -0.05810 -0.01848 0.04277 0.17086
7 6PY -0.28502 -0.07751 -0.08684 -0.01538 -0.00288
8 6PZ -0.04849 0.02263 0.10943 -0.14789 -0.08173
9 7PX 0.11888 0.36241 -0.20517 -0.11188 -0.24468
10 7PY -0.14582 -0.24991 -0.14379 -0.08831 -0.10508
11 7PZ 0.15007 0.10465 -0.34598 0.09184 0.00396
12 8PX -1.37534 -0.97320 -1.44148 0.62705 -0.00916
13 8PY -7.73657 0.77892 -3.15645 -0.13998 -0.02397
14 8PZ -1.32678 0.10995 0.73052 -0.70515 -1.00825
15 9PX -0.36673 -0.06187 -0.20370 -0.43791 0.17945
16 9PY -1.31799 0.16799 -0.47370 0.06441 -0.15890
17 9PZ -0.11801 -0.08959 -0.14410 -0.27659 0.24021
18 10D 0 0.02302 0.00556 0.00603 0.00580 0.00458
19 10D+1 -0.00372 -0.01595 0.00165 -0.04492 0.04287
20 10D-1 0.00208 -0.00986 -0.00437 -0.01073 0.01675
21 10D+2 0.03319 0.00546 0.01852 -0.02931 0.02904
22 10D-2 -0.00231 0.00442 0.00797 -0.02183 0.01680
23 11D 0 -0.61317 -0.11265 -0.32207 0.03368 -0.06861
24 11D+1 -0.08395 0.04896 -0.29968 -0.28798 0.16081
25 11D-1 0.48139 0.07694 -1.12930 -0.02058 0.19897
26 11D+2 -1.34234 0.13027 -0.53362 -0.15023 0.02935
27 11D-2 0.18819 1.01733 -0.14044 -0.60009 -0.09816
28 12D 0 -1.05009 0.03307 -0.62894 0.08298 -0.03919
29 12D+1 -0.37970 -0.01729 -0.58147 -0.22159 -0.12147
30 12D-1 0.63584 -0.03379 -1.50556 -0.11134 0.65302
31 12D+2 -2.36899 0.58212 -0.79504 -0.09199 -0.23261
32 12D-2 0.25712 1.28191 0.17111 -1.09260 0.27917
33 13F 0 -0.03531 -0.00806 0.06793 -0.03911 0.03043
34 13F+1 0.00505 -0.00477 -0.00236 0.01812 -0.02692
35 13F-1 -0.00358 0.02490 -0.00844 0.00855 0.00308
36 13F+2 -0.00244 0.02827 0.05255 0.03834 -0.06261
37 13F-2 0.00749 0.01394 -0.02051 0.01248 -0.02218
38 13F+3 0.01558 -0.06803 -0.01719 0.06155 -0.00260
39 13F-3 -0.00516 0.04772 -0.01953 0.01793 -0.01868
40 14F 0 0.37985 -0.08375 -0.84881 0.20059 -0.10006
41 14F+1 -0.02956 0.08108 -0.15375 -0.27934 0.08720
42 14F-1 0.46931 -0.26123 0.14451 -0.05444 -0.01154
43 14F+2 0.08690 -0.18765 -1.05890 -0.27359 0.54553
44 14F-2 0.13345 0.02012 0.07259 -0.12769 0.18835
45 14F+3 -0.21932 1.10805 0.19647 -0.77882 0.12395
46 14F-3 0.66161 -0.33677 0.29759 -0.14631 0.22913
47 2 O 1S 0.02180 -0.01729 0.00309 -0.01221 -0.00949
48 2S 0.79631 0.42489 0.32450 0.18545 0.05791
49 3S 0.45026 0.16475 0.15320 0.10151 0.02913
50 4S -9.31647 2.60736 -0.31809 -1.25491 0.27412
51 5S -4.43179 0.34987 -0.57331 -1.70946 -1.97819
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53 6PY -0.28502 0.07751 -0.08684 0.01538 -0.00288
54 6PZ 0.04849 0.02263 -0.10943 -0.14789 0.08173
55 7PX 0.11888 -0.36241 -0.20517 0.11188 -0.24468
56 7PY -0.14582 0.24991 -0.14379 0.08831 -0.10508
57 7PZ -0.15007 0.10465 0.34598 0.09184 -0.00396
58 8PX -1.37534 0.97320 -1.44148 -0.62705 -0.00916
59 8PY -7.73657 -0.77892 -3.15645 0.13998 -0.02397
60 8PZ 1.32678 0.10995 -0.73052 -0.70515 1.00825
61 9PX -0.36673 0.06187 -0.20370 0.43791 0.17945
62 9PY -1.31799 -0.16799 -0.47370 -0.06441 -0.15890
63 9PZ 0.11801 -0.08959 0.14410 -0.27659 -0.24021
64 10D 0 -0.02302 0.00556 -0.00603 0.00580 -0.00458
65 10D+1 -0.00372 0.01595 0.00165 0.04492 0.04287
66 10D-1 0.00208 0.00986 -0.00437 0.01073 0.01675
67 10D+2 -0.03319 0.00546 -0.01852 -0.02931 -0.02904
68 10D-2 0.00231 0.00442 -0.00797 -0.02183 -0.01680
69 11D 0 0.61317 -0.11265 0.32207 0.03368 0.06861
70 11D+1 -0.08395 -0.04896 -0.29968 0.28798 0.16081
71 11D-1 0.48139 -0.07694 -1.12930 0.02058 0.19897
72 11D+2 1.34234 0.13027 0.53362 -0.15023 -0.02935
73 11D-2 -0.18819 1.01733 0.14044 -0.60009 0.09816
74 12D 0 1.05009 0.03307 0.62894 0.08298 0.03919
75 12D+1 -0.37970 0.01729 -0.58147 0.22159 -0.12147
76 12D-1 0.63584 0.03379 -1.50556 0.11134 0.65302
77 12D+2 2.36899 0.58212 0.79504 -0.09199 0.23261
78 12D-2 -0.25712 1.28191 -0.17111 -1.09260 -0.27917
79 13F 0 0.03531 -0.00806 -0.06793 -0.03911 -0.03043
80 13F+1 0.00505 0.00477 -0.00236 -0.01812 -0.02692
81 13F-1 -0.00358 -0.02490 -0.00844 -0.00855 0.00308
82 13F+2 0.00244 0.02827 -0.05255 0.03834 0.06261
83 13F-2 -0.00749 0.01394 0.02051 0.01248 0.02218
84 13F+3 0.01558 0.06803 -0.01719 -0.06155 -0.00260
85 13F-3 -0.00516 -0.04772 -0.01953 -0.01793 -0.01868
86 14F 0 -0.37985 -0.08375 0.84881 0.20059 0.10006
87 14F+1 -0.02956 -0.08108 -0.15375 0.27934 0.08720
88 14F-1 0.46931 0.26123 0.14451 0.05444 -0.01154
89 14F+2 -0.08690 -0.18765 1.05890 -0.27359 -0.54553
90 14F-2 -0.13345 0.02012 -0.07259 -0.12769 -0.18835
91 14F+3 -0.21932 -1.10805 0.19647 0.77882 0.12395
92 14F-3 0.66161 0.33677 0.29759 0.14631 0.22913
93 3 H 1S 0.08676 0.35165 -0.20315 0.86380 -0.95255
94 2S 0.98245 -2.09580 3.28030 0.41085 1.66090
95 3S 2.26386 -0.98800 2.30706 2.34937 -1.64544
96 4S 0.41075 -0.05770 0.24664 0.06332 -0.05351
97 5PX 0.02076 0.08413 -0.03405 0.28418 -0.26744
98 5PY 0.06374 0.12086 -0.08010 -0.01291 -0.03144
99 5PZ 0.02858 0.02068 -0.06108 0.16926 -0.21854
100 6PX 0.34045 0.58770 -1.35622 -0.45241 -0.14003
101 6PY -0.96242 0.02950 -0.44973 0.02604 -0.31181
102 6PZ -0.10596 1.00464 -0.16495 -0.32860 -0.04912
103 7PX -0.45694 0.37201 -0.70964 -0.16096 0.30628
104 7PY -0.65615 0.07908 -0.33809 -0.11760 -0.00989
105 7PZ -0.40506 0.51837 -0.17818 -0.07411 0.10407
106 8D 0 -0.02677 -0.00684 0.01546 -0.16991 0.08193
107 8D+1 -0.04941 0.05274 0.01155 0.27242 -0.33167
108 8D-1 -0.00326 -0.01970 -0.05483 0.05257 -0.02288
109 8D+2 -0.06533 0.03634 0.02273 0.09257 0.10409
110 8D-2 -0.02713 0.04017 0.00248 -0.01776 -0.09075
111 9D 0 0.05042 -0.16022 -0.33554 0.02580 0.03629
112 9D+1 -0.12347 -0.34034 -0.01546 -0.09874 0.13261
113 9D-1 0.26059 -0.07054 0.06507 -0.01808 0.06437
114 9D+2 -0.32916 -0.04610 0.09324 -0.15725 0.02313
115 9D-2 0.40147 -0.03427 0.07592 -0.02345 -0.01741
116 4 H 1S -0.08676 0.35165 0.20315 0.86380 0.95255
117 2S -0.98245 -2.09580 -3.28030 0.41085 -1.66090
118 3S -2.26386 -0.98800 -2.30706 2.34937 1.64544
119 4S -0.41075 -0.05770 -0.24664 0.06332 0.05351
120 5PX 0.02076 -0.08413 -0.03405 -0.28418 -0.26744
121 5PY 0.06374 -0.12086 -0.08010 0.01291 -0.03144
122 5PZ -0.02858 0.02068 0.06108 0.16926 0.21854
123 6PX 0.34045 -0.58770 -1.35622 0.45241 -0.14003
124 6PY -0.96242 -0.02950 -0.44973 -0.02604 -0.31181
125 6PZ 0.10596 1.00464 0.16495 -0.32860 0.04912
126 7PX -0.45694 -0.37201 -0.70964 0.16096 0.30628
127 7PY -0.65615 -0.07908 -0.33809 0.11760 -0.00989
128 7PZ 0.40506 0.51837 0.17818 -0.07411 -0.10407
129 8D 0 0.02677 -0.00684 -0.01546 -0.16991 -0.08193
130 8D+1 -0.04941 -0.05274 0.01155 -0.27242 -0.33167
131 8D-1 -0.00326 0.01970 -0.05483 -0.05257 -0.02288
132 8D+2 0.06533 0.03634 -0.02273 0.09257 -0.10409
133 8D-2 0.02713 0.04017 -0.00248 -0.01776 0.09075
134 9D 0 -0.05042 -0.16022 0.33554 0.02580 -0.03629
135 9D+1 -0.12347 0.34034 -0.01546 0.09874 0.13261
136 9D-1 0.26059 0.07054 0.06507 0.01808 0.06437
137 9D+2 0.32916 -0.04610 -0.09324 -0.15725 -0.02313
138 9D-2 -0.40147 -0.03427 -0.07592 -0.02345 0.01741
91 92 93 94 95
V V V V V
Eigenvalues -- 4.11046 4.16671 4.20815 4.22593 4.27093
1 1 O 1S 0.00587 0.00656 -0.01009 0.00012 0.00842
2 2S -0.05892 -0.03759 -0.08014 0.02836 0.01195
3 3S -0.04002 -0.03075 -0.02891 0.01017 -0.02978
4 4S 0.65814 1.07848 1.01811 0.26000 1.36760
5 5S 0.23748 -0.22919 0.39032 -0.36119 -0.33758
6 6PX 0.00135 0.37555 -0.25975 -0.19222 -0.07922
7 6PY -0.01713 -0.14062 -0.06654 -0.01140 0.56830
8 6PZ 0.01118 -0.49495 0.29729 0.27568 0.08668
9 7PX 0.00037 -0.37798 0.30237 0.25833 -0.08157
10 7PY 0.01128 0.23378 0.09707 0.07133 -0.97334
11 7PZ -0.01633 0.59935 -0.28326 -0.24601 -0.19378
12 8PX 1.05856 2.09038 0.23568 -0.60315 2.01223
13 8PY -0.10823 0.23944 -0.07750 -0.16369 1.08551
14 8PZ 0.12092 0.16733 1.66180 0.61548 0.67193
15 9PX 0.03907 0.00318 0.00814 -0.03966 0.17519
16 9PY -0.06184 0.19533 -0.06622 0.06998 0.07677
17 9PZ 0.01964 0.01998 0.00744 -0.03024 -0.03120
18 10D 0 -0.01085 0.01033 -0.01353 -0.00618 -0.01959
19 10D+1 0.00608 0.01294 0.00346 -0.00141 -0.01611
20 10D-1 -0.00738 0.01433 0.02512 -0.00164 -0.01731
21 10D+2 -0.00001 -0.02301 0.00508 0.00178 -0.01817
22 10D-2 0.01749 0.02586 -0.00905 0.01159 -0.02145
23 11D 0 -0.03598 -0.21930 0.02119 0.16631 0.01630
24 11D+1 0.13005 0.04020 0.18608 0.05403 0.08486
25 11D-1 -0.15214 -0.02546 0.10454 -0.06257 0.18969
26 11D+2 0.03530 0.09837 -0.15197 -0.20555 -0.09417
27 11D-2 0.04023 -0.07258 0.00220 0.09359 -0.08404
28 12D 0 -0.07766 0.06544 0.09789 0.40784 0.41998
29 12D+1 0.18861 0.35307 0.15511 -0.03491 0.42130
30 12D-1 0.01545 0.11688 -0.70957 0.02146 0.00946
31 12D+2 0.25633 0.19821 0.46562 -0.30231 0.93944
32 12D-2 -0.43241 -0.72260 -0.01132 -0.01836 -0.73279
33 13F 0 -0.01597 0.00154 0.02100 0.00488 0.02816
34 13F+1 -0.03203 -0.00182 0.02329 0.04773 0.01699
35 13F-1 0.01245 0.01663 -0.00462 0.04677 0.02178
36 13F+2 -0.02749 -0.00116 -0.01206 -0.00380 0.01638
37 13F-2 0.01492 0.01063 -0.00862 0.02872 -0.00558
38 13F+3 0.01289 0.00701 -0.00975 0.00018 0.02290
39 13F-3 -0.01028 0.01405 0.02351 -0.02515 0.01936
40 14F 0 -0.01479 -0.11657 -0.17727 0.06251 -0.21980
41 14F+1 0.04105 -0.12874 0.06035 0.16795 -0.04568
42 14F-1 -0.15484 0.02514 0.13916 -0.32643 -0.15913
43 14F+2 0.10700 0.11879 -0.01759 0.02119 -0.02054
44 14F-2 -0.26767 -0.08232 -0.03052 -0.04252 0.21503
45 14F+3 -0.09288 -0.10751 -0.11047 -0.08381 -0.43444
46 14F-3 0.09837 0.00973 -0.27091 0.22830 -0.21179
47 2 O 1S 0.00587 0.00656 0.01009 -0.00012 0.00842
48 2S -0.05892 -0.03759 0.08014 -0.02836 0.01195
49 3S -0.04002 -0.03075 0.02891 -0.01017 -0.02978
50 4S 0.65814 1.07848 -1.01811 -0.26000 1.36760
51 5S 0.23748 -0.22919 -0.39032 0.36119 -0.33758
52 6PX -0.00135 -0.37555 -0.25975 -0.19222 0.07922
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57 7PZ -0.01633 0.59935 0.28326 0.24601 -0.19378
58 8PX -1.05856 -2.09038 0.23568 -0.60315 -2.01223
59 8PY 0.10823 -0.23944 -0.07750 -0.16369 -1.08551
60 8PZ 0.12092 0.16733 -1.66180 -0.61548 0.67193
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62 9PY 0.06184 -0.19533 -0.06622 0.06998 -0.07677
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65 10D+1 -0.00608 -0.01294 0.00346 -0.00141 0.01611
66 10D-1 0.00738 -0.01433 0.02512 -0.00164 0.01731
67 10D+2 -0.00001 -0.02301 -0.00508 -0.00178 -0.01817
68 10D-2 0.01749 0.02586 0.00905 -0.01159 -0.02145
69 11D 0 -0.03598 -0.21930 -0.02119 -0.16631 0.01630
70 11D+1 -0.13005 -0.04020 0.18608 0.05403 -0.08486
71 11D-1 0.15214 0.02546 0.10454 -0.06257 -0.18969
72 11D+2 0.03530 0.09837 0.15197 0.20555 -0.09417
73 11D-2 0.04023 -0.07258 -0.00220 -0.09359 -0.08404
74 12D 0 -0.07766 0.06544 -0.09789 -0.40784 0.41998
75 12D+1 -0.18861 -0.35307 0.15511 -0.03491 -0.42130
76 12D-1 -0.01545 -0.11688 -0.70957 0.02146 -0.00946
77 12D+2 0.25633 0.19821 -0.46562 0.30231 0.93944
78 12D-2 -0.43241 -0.72260 0.01132 0.01836 -0.73279
79 13F 0 -0.01597 0.00154 -0.02100 -0.00488 0.02816
80 13F+1 0.03203 0.00182 0.02329 0.04773 -0.01699
81 13F-1 -0.01245 -0.01663 -0.00462 0.04677 -0.02178
82 13F+2 -0.02749 -0.00116 0.01206 0.00380 0.01638
83 13F-2 0.01492 0.01063 0.00862 -0.02872 -0.00558
84 13F+3 -0.01289 -0.00701 -0.00975 0.00018 -0.02290
85 13F-3 0.01028 -0.01405 0.02351 -0.02515 -0.01936
86 14F 0 -0.01479 -0.11657 0.17727 -0.06251 -0.21980
87 14F+1 -0.04105 0.12874 0.06035 0.16795 0.04568
88 14F-1 0.15484 -0.02514 0.13916 -0.32643 0.15913
89 14F+2 0.10700 0.11879 0.01759 -0.02119 -0.02054
90 14F-2 -0.26767 -0.08232 0.03052 0.04252 0.21503
91 14F+3 0.09288 0.10751 -0.11047 -0.08381 0.43444
92 14F-3 -0.09837 -0.00973 -0.27091 0.22830 0.21179
93 3 H 1S -0.00788 0.11048 0.15181 0.02128 0.13117
94 2S -0.73719 -1.72615 -1.51013 0.03281 -1.56347
95 3S -0.29895 0.42334 0.33623 0.57461 0.23626
96 4S -0.01135 0.01111 0.02425 0.02347 0.04837
97 5PX 0.07252 -0.13797 -0.02841 -0.18837 0.12660
98 5PY -0.00120 0.17240 0.04189 0.11899 -0.23451
99 5PZ -0.14194 0.11041 0.05858 0.18675 0.14179
100 6PX -0.04396 0.31403 0.44875 0.52121 -0.08616
101 6PY 0.26036 0.00551 0.23013 -0.23481 0.05829
102 6PZ 0.29902 0.25298 -0.08224 -0.52755 -0.27698
103 7PX -0.00771 -0.01879 -0.09158 -0.09478 -0.12023
104 7PY 0.10288 -0.35198 -0.22543 -0.23989 -0.07825
105 7PZ 0.06945 -0.08378 -0.05741 -0.10508 -0.05515
106 8D 0 -0.00844 0.02578 0.64082 0.18073 0.42059
107 8D+1 -0.11227 -0.31502 -0.11620 -0.05102 -0.09893
108 8D-1 0.63453 -0.11933 -0.21363 0.67184 0.14073
109 8D+2 0.23096 0.44335 0.26862 -0.07083 0.29093
110 8D-2 -0.47156 0.06121 0.25352 -0.37261 0.31586
111 9D 0 -0.12637 -0.07317 -0.26931 0.01481 -0.17263
112 9D+1 0.03723 0.12570 0.09885 0.01636 0.28932
113 9D-1 -0.24527 0.06438 0.10665 -0.18998 -0.05247
114 9D+2 -0.06876 -0.40161 -0.34150 -0.19248 -0.07848
115 9D-2 0.07673 0.07967 -0.11995 0.23148 -0.08223
116 4 H 1S -0.00788 0.11048 -0.15181 -0.02128 0.13117
117 2S -0.73719 -1.72615 1.51013 -0.03281 -1.56347
118 3S -0.29895 0.42334 -0.33623 -0.57461 0.23626
119 4S -0.01135 0.01111 -0.02425 -0.02347 0.04837
120 5PX -0.07252 0.13797 -0.02841 -0.18837 -0.12660
121 5PY 0.00120 -0.17240 0.04189 0.11899 0.23451
122 5PZ -0.14194 0.11041 -0.05858 -0.18675 0.14179
123 6PX 0.04396 -0.31403 0.44875 0.52121 0.08616
124 6PY -0.26036 -0.00551 0.23013 -0.23481 -0.05829
125 6PZ 0.29902 0.25298 0.08224 0.52755 -0.27698
126 7PX 0.00771 0.01879 -0.09158 -0.09478 0.12023
127 7PY -0.10288 0.35198 -0.22543 -0.23989 0.07825
128 7PZ 0.06945 -0.08378 0.05741 0.10508 -0.05515
129 8D 0 -0.00844 0.02578 -0.64082 -0.18073 0.42059
130 8D+1 0.11227 0.31502 -0.11620 -0.05102 0.09893
131 8D-1 -0.63453 0.11933 -0.21363 0.67184 -0.14073
132 8D+2 0.23096 0.44335 -0.26862 0.07083 0.29093
133 8D-2 -0.47156 0.06121 -0.25352 0.37261 0.31586
134 9D 0 -0.12637 -0.07317 0.26931 -0.01481 -0.17263
135 9D+1 -0.03723 -0.12570 0.09885 0.01636 -0.28932
136 9D-1 0.24527 -0.06438 0.10665 -0.18998 0.05247
137 9D+2 -0.06876 -0.40161 0.34150 0.19248 -0.07848
138 9D-2 0.07673 0.07967 0.11995 -0.23148 -0.08223
96 97 98 99 100
V V V V V
Eigenvalues -- 4.32309 4.44361 4.46111 4.47309 4.55331
1 1 O 1S -0.00476 -0.00946 0.01504 -0.00802 -0.00151
2 2S -0.04121 0.09907 0.13494 0.00860 0.09357
3 3S -0.01901 0.08592 0.06183 0.03022 0.04944
4 4S 0.22054 2.29401 0.10269 1.18900 -0.26397
5 5S 0.08569 0.44299 -0.02852 0.34138 0.05549
6 6PX -0.10324 -0.03682 -0.25736 -0.02350 0.05554
7 6PY -0.02440 0.45050 0.03541 0.15273 0.02018
8 6PZ 0.14200 -0.35371 0.34227 -0.18730 -0.11701
9 7PX 0.22063 0.25314 0.46809 -0.02499 0.11365
10 7PY 0.08531 -0.73647 -0.03322 -0.24606 0.25088
11 7PZ -0.30207 0.47307 -0.31429 0.37781 0.22676
12 8PX 1.07993 0.29260 -0.65848 -0.91282 0.19548
13 8PY 0.87889 0.57454 -0.44511 0.62861 2.38785
14 8PZ -0.31371 -0.24860 -1.04936 1.11943 0.63547
15 9PX 0.02893 0.09811 0.02375 0.03622 0.00533
16 9PY 0.05205 0.19830 0.09568 0.14049 0.23405
17 9PZ 0.01994 -0.00808 -0.13563 0.12286 0.13374
18 10D 0 0.00579 0.01349 -0.02104 0.00923 -0.00714
19 10D+1 -0.00968 0.03634 0.00654 0.01880 -0.00714
20 10D-1 -0.00649 0.01143 0.05087 0.00764 -0.04125
21 10D+2 -0.00645 0.01782 0.02393 0.01271 -0.00309
22 10D-2 -0.00155 0.03246 0.02892 0.00674 0.01505
23 11D 0 -0.15417 -0.22635 0.35258 0.11213 -0.07622
24 11D+1 -0.03656 -0.16965 0.06800 0.03259 -0.01701
25 11D-1 -0.02804 -0.13577 0.37769 0.04481 0.04895
26 11D+2 0.04755 0.24191 -0.00609 -0.03427 -0.11139
27 11D-2 0.17287 0.44749 -0.35605 0.24872 0.23287
28 12D 0 -0.44082 -0.06748 -0.21741 0.62401 0.05924
29 12D+1 -0.04093 0.02775 -0.29402 0.44080 -0.06270
30 12D-1 -0.09050 0.15476 0.46287 0.19046 0.12154
31 12D+2 0.60213 0.62183 -0.25687 -0.11972 0.33192
32 12D-2 0.25782 0.39613 0.23962 0.55029 0.79891
33 13F 0 -0.02524 -0.00826 -0.04174 0.02287 0.00419
34 13F+1 -0.10708 -0.04220 -0.01726 0.09327 0.00815
35 13F-1 -0.01265 -0.00312 -0.01185 0.01369 -0.00709
36 13F+2 0.00049 0.02432 -0.02532 -0.01222 0.00210
37 13F-2 0.00295 -0.03473 0.01504 0.01930 0.10093
38 13F+3 0.03451 -0.01503 -0.00883 -0.05843 -0.04407
39 13F-3 0.03152 -0.00463 0.00028 -0.00604 0.06297
40 14F 0 -0.06950 0.10465 0.45767 0.10350 -0.18832
41 14F+1 -0.09300 -0.03803 0.17510 0.07910 -0.02894
42 14F-1 -0.19459 -0.09032 0.14894 -0.09747 0.08671
43 14F+2 0.00976 0.10019 0.37739 0.00996 -0.21645
44 14F-2 -0.00488 0.15178 0.03910 -0.00063 0.17610
45 14F+3 -0.06347 0.49850 0.29043 0.20844 0.04602
46 14F-3 0.10123 0.00155 -0.10904 0.07404 -0.11774
47 2 O 1S 0.00476 -0.00946 -0.01504 -0.00802 0.00151
48 2S 0.04121 0.09907 -0.13494 0.00860 -0.09357
49 3S 0.01901 0.08592 -0.06183 0.03022 -0.04944
50 4S -0.22054 2.29401 -0.10269 1.18900 0.26397
51 5S -0.08569 0.44299 0.02852 0.34138 -0.05549
52 6PX -0.10324 0.03682 -0.25736 0.02350 0.05554
53 6PY -0.02440 -0.45050 0.03541 -0.15273 0.02018
54 6PZ -0.14200 -0.35371 -0.34227 -0.18730 0.11701
55 7PX 0.22063 -0.25314 0.46809 0.02499 0.11365
56 7PY 0.08531 0.73647 -0.03322 0.24606 0.25088
57 7PZ 0.30207 0.47307 0.31429 0.37781 -0.22676
58 8PX 1.07993 -0.29260 -0.65848 0.91282 0.19548
59 8PY 0.87889 -0.57454 -0.44511 -0.62861 2.38785
60 8PZ 0.31371 -0.24860 1.04936 1.11943 -0.63547
61 9PX 0.02893 -0.09811 0.02375 -0.03622 0.00533
62 9PY 0.05205 -0.19830 0.09568 -0.14049 0.23405
63 9PZ -0.01994 -0.00808 0.13563 0.12286 -0.13374
64 10D 0 -0.00579 0.01349 0.02104 0.00923 0.00714
65 10D+1 -0.00968 -0.03634 0.00654 -0.01880 -0.00714
66 10D-1 -0.00649 -0.01143 0.05087 -0.00764 -0.04125
67 10D+2 0.00645 0.01782 -0.02393 0.01271 0.00309
68 10D-2 0.00155 0.03246 -0.02892 0.00674 -0.01505
69 11D 0 0.15417 -0.22635 -0.35258 0.11213 0.07622
70 11D+1 -0.03656 0.16965 0.06800 -0.03259 -0.01701
71 11D-1 -0.02804 0.13577 0.37769 -0.04481 0.04895
72 11D+2 -0.04755 0.24191 0.00609 -0.03427 0.11139
73 11D-2 -0.17287 0.44749 0.35605 0.24872 -0.23287
74 12D 0 0.44082 -0.06748 0.21741 0.62401 -0.05924
75 12D+1 -0.04093 -0.02775 -0.29402 -0.44080 -0.06270
76 12D-1 -0.09050 -0.15476 0.46287 -0.19046 0.12154
77 12D+2 -0.60213 0.62183 0.25687 -0.11972 -0.33192
78 12D-2 -0.25782 0.39613 -0.23962 0.55029 -0.79891
79 13F 0 0.02524 -0.00826 0.04174 0.02287 -0.00419
80 13F+1 -0.10708 0.04220 -0.01726 -0.09327 0.00815
81 13F-1 -0.01265 0.00312 -0.01185 -0.01369 -0.00709
82 13F+2 -0.00049 0.02432 0.02532 -0.01222 -0.00210
83 13F-2 -0.00295 -0.03473 -0.01504 0.01930 -0.10093
84 13F+3 0.03451 0.01503 -0.00883 0.05843 -0.04407
85 13F-3 0.03152 0.00463 0.00028 0.00604 0.06297
86 14F 0 0.06950 0.10465 -0.45767 0.10350 0.18832
87 14F+1 -0.09300 0.03803 0.17510 -0.07910 -0.02894
88 14F-1 -0.19459 0.09032 0.14894 0.09747 0.08671
89 14F+2 -0.00976 0.10019 -0.37739 0.00996 0.21645
90 14F-2 0.00488 0.15178 -0.03910 -0.00063 -0.17610
91 14F+3 -0.06347 -0.49850 0.29043 -0.20844 0.04602
92 14F-3 0.10123 -0.00155 -0.10904 -0.07404 -0.11774
93 3 H 1S 0.13597 -0.06372 -0.23172 0.00891 0.05002
94 2S -1.25423 -1.13748 1.08240 -0.70609 -0.93861
95 3S -0.00415 -1.23955 -0.34186 -0.72457 -0.66989
96 4S 0.01729 -0.03405 -0.05828 -0.02060 -0.04841
97 5PX 0.50117 -0.01484 -0.07945 -0.58658 -0.21060
98 5PY 0.17509 -0.31345 0.13734 0.05965 0.85090
99 5PZ -0.68339 -0.29538 -0.34698 0.67049 0.01602
100 6PX -0.67327 0.13339 0.22779 1.26267 0.68155
101 6PY -0.35447 0.34176 -0.04064 -0.29686 -1.84547
102 6PZ 1.45270 1.17104 0.09189 -1.09263 0.27829
103 7PX -0.17497 0.31806 0.15104 0.40174 0.30623
104 7PY -0.21989 0.08694 -0.00161 -0.08252 -0.44418
105 7PZ 0.21691 0.46889 0.15899 -0.17057 0.11771
106 8D 0 -0.19567 -0.58815 0.03137 0.04464 -0.01149
107 8D+1 -0.20655 -0.06559 0.29281 0.19607 -0.19997
108 8D-1 0.20245 -0.04915 -0.30009 0.24750 0.10675
109 8D+2 0.26659 -0.07877 -0.55940 -0.28771 -0.25520
110 8D-2 0.04401 -0.01433 -0.17551 -0.05741 0.45388
111 9D 0 -0.48103 -0.04443 -0.00102 0.43598 -0.05585
112 9D+1 -0.15217 -0.23380 -0.24199 0.08557 -0.04932
113 9D-1 0.03943 -0.29457 0.04248 0.12507 0.38615
114 9D+2 0.15011 0.07624 0.03301 -0.22797 -0.32552
115 9D-2 0.16249 -0.18375 -0.15123 -0.07729 0.31733
116 4 H 1S -0.13597 -0.06372 0.23172 0.00891 -0.05002
117 2S 1.25423 -1.13748 -1.08240 -0.70609 0.93861
118 3S 0.00415 -1.23955 0.34186 -0.72457 0.66989
119 4S -0.01729 -0.03405 0.05828 -0.02060 0.04841
120 5PX 0.50117 0.01484 -0.07945 0.58658 -0.21060
121 5PY 0.17509 0.31345 0.13734 -0.05965 0.85090
122 5PZ 0.68339 -0.29538 0.34698 0.67049 -0.01602
123 6PX -0.67327 -0.13339 0.22779 -1.26267 0.68155
124 6PY -0.35447 -0.34176 -0.04064 0.29686 -1.84547
125 6PZ -1.45270 1.17104 -0.09189 -1.09263 -0.27829
126 7PX -0.17497 -0.31806 0.15104 -0.40174 0.30623
127 7PY -0.21989 -0.08694 -0.00161 0.08252 -0.44418
128 7PZ -0.21691 0.46889 -0.15899 -0.17057 -0.11771
129 8D 0 0.19567 -0.58815 -0.03137 0.04464 0.01149
130 8D+1 -0.20655 0.06559 0.29281 -0.19607 -0.19997
131 8D-1 0.20245 0.04915 -0.30009 -0.24750 0.10675
132 8D+2 -0.26659 -0.07877 0.55940 -0.28771 0.25520
133 8D-2 -0.04401 -0.01433 0.17551 -0.05741 -0.45388
134 9D 0 0.48103 -0.04443 0.00102 0.43598 0.05585
135 9D+1 -0.15217 0.23380 -0.24199 -0.08557 -0.04932
136 9D-1 0.03943 0.29457 0.04248 -0.12507 0.38615
137 9D+2 -0.15011 0.07624 -0.03301 -0.22797 0.32552
138 9D-2 -0.16249 -0.18375 0.15123 -0.07729 -0.31733
101 102 103 104 105
V V V V V
Eigenvalues -- 4.73464 4.76212 4.90905 5.05092 5.19805
1 1 O 1S -0.01866 0.01873 -0.04713 -0.02777 0.04386
2 2S 0.25400 0.14626 -0.06725 0.12471 -0.75885
3 3S 0.19163 0.07242 -0.00280 0.01982 -0.41527
4 4S 4.26995 6.18393 -1.20917 6.25821 -4.90387
5 5S 1.39053 2.47100 -1.10161 2.35687 -1.49016
6 6PX -0.35159 -0.48905 0.38752 0.01491 -0.11316
7 6PY 0.01087 -0.08959 0.12582 0.21951 -0.10689
8 6PZ -0.12539 -0.41048 0.22340 -0.06634 -0.07366
9 7PX 0.85988 1.06024 -0.77038 0.51099 -1.26559
10 7PY 0.17416 0.14490 -0.33086 -0.28218 -0.00809
11 7PZ 0.44242 0.81912 -0.49296 0.60781 -0.80608
12 8PX 1.98067 0.02248 0.37619 0.53440 -2.13605
13 8PY 2.26643 -2.54279 1.68430 -2.12984 -0.00388
14 8PZ 0.54371 0.13087 -0.26362 0.22468 -1.52673
15 9PX 0.40258 0.17541 -0.06164 0.02844 -0.16687
16 9PY 0.38094 -0.19007 0.21915 -0.42179 0.10628
17 9PZ 0.05461 0.18294 -0.12095 0.01512 -0.20145
18 10D 0 -0.00688 -0.00261 0.04540 -0.02976 -0.00370
19 10D+1 0.03540 0.09451 -0.04807 -0.01524 0.11646
20 10D-1 0.01456 -0.00244 -0.00285 0.00000 0.04007
21 10D+2 0.01268 0.04969 -0.00851 -0.06438 0.06898
22 10D-2 -0.06090 0.01758 -0.03494 -0.02572 0.00079
23 11D 0 -0.07632 -0.14980 -0.28856 -0.15529 -0.01345
24 11D+1 -0.08269 -0.18315 0.00362 0.27182 -0.52792
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27 11D-2 0.10909 -0.00011 0.67802 0.62368 -0.00205
28 12D 0 0.04328 -0.36193 0.10311 -0.40281 -0.18644
29 12D+1 0.35334 -0.28544 0.31723 0.03072 -0.31201
30 12D-1 0.65333 -0.31575 0.45815 0.34255 0.19057
31 12D+2 0.43871 -0.79506 0.68109 -0.98539 -0.36118
32 12D-2 0.16869 -0.15275 0.55010 0.20854 0.32119
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39 13F-3 0.09491 0.01996 -0.00256 -0.05973 -0.12803
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41 14F+1 -0.16032 -0.15001 -0.07272 0.03453 0.02613
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44 14F-2 0.07211 -0.17521 0.10227 0.34163 0.17474
45 14F+3 -0.59601 -0.12707 0.33022 -0.44291 0.06160
46 14F-3 0.05099 0.03859 0.17065 0.70283 0.25507
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48 2S 0.25400 -0.14626 -0.06725 -0.12471 -0.75885
49 3S 0.19163 -0.07242 -0.00280 -0.01982 -0.41527
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79 13F 0 -0.03972 0.00813 0.04185 0.09075 0.12903
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82 13F+2 0.03522 -0.04243 0.01610 -0.07722 -0.19762
83 13F-2 0.07979 -0.01402 0.00802 -0.01391 -0.08768
84 13F+3 -0.02876 -0.00574 0.05434 0.17750 0.08666
85 13F-3 -0.09491 0.01996 0.00256 -0.05973 0.12803
86 14F 0 0.07440 -0.03477 -0.08245 -0.15278 -0.06827
87 14F+1 0.16032 -0.15001 0.07272 0.03453 -0.02613
88 14F-1 0.02362 -0.00707 0.15134 0.31622 -0.09341
89 14F+2 -0.17075 0.44992 0.14884 0.14031 0.16991
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93 3 H 1S 0.46318 0.59645 -0.51864 0.13330 -0.53834
94 2S -3.25174 -1.46687 0.40013 -2.09926 5.26851
95 3S -2.55905 -2.45253 1.80690 -1.19168 2.43106
96 4S -0.11227 -0.19197 0.07821 0.00388 0.08236
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100 6PX 1.64361 1.88722 -1.46492 1.53992 -2.46557
101 6PY -1.71048 0.57113 -1.68189 -0.56751 -1.23392
102 6PZ 1.45293 1.47921 -0.28119 0.64014 -1.33458
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109 8D+2 -0.23638 0.00843 -0.11024 -0.63957 0.56263
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113 9D-1 0.09557 -0.16667 0.17795 0.02755 0.09436
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115 9D-2 0.40239 -0.23195 0.43655 -0.01940 0.24892
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118 3S -2.55905 2.45253 1.80690 1.19168 2.43106
119 4S -0.11227 0.19197 0.07821 -0.00388 0.08236
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121 5PY -0.57731 -0.20260 -0.42768 -0.48524 -0.06420
122 5PZ -0.36440 0.38110 0.32058 0.03878 -0.18374
123 6PX -1.64361 1.88722 1.46492 1.53992 2.46557
124 6PY 1.71048 0.57113 1.68189 -0.56751 1.23392
125 6PZ 1.45293 -1.47921 -0.28119 -0.64014 -1.33458
126 7PX -0.78666 0.83912 0.57558 0.38985 0.52279
127 7PY 0.41408 0.20987 0.50714 0.09470 0.38496
128 7PZ 0.68943 -0.55647 -0.26720 -0.16901 -0.22681
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130 8D+1 0.33718 -0.13677 0.15322 -0.41867 -0.85909
131 8D-1 -0.29645 0.00293 -0.29777 0.35123 -0.25874
132 8D+2 -0.23638 -0.00843 -0.11024 0.63957 0.56263
133 8D-2 0.41240 0.03255 0.38122 -0.47713 0.47900
134 9D 0 -0.19293 -0.01205 -0.23171 -0.10325 -0.06094
135 9D+1 0.41843 -0.69555 -0.41981 -0.15616 -0.04931
136 9D-1 -0.09557 -0.16667 -0.17795 0.02755 -0.09436
137 9D+2 -0.47630 0.47616 0.19955 0.04822 0.09256
138 9D-2 0.40239 0.23195 0.43655 0.01940 0.24892
106 107 108 109 110
V V V V V
Eigenvalues -- 5.29308 5.30283 5.41678 5.41851 5.83593
1 1 O 1S 0.03768 0.02318 0.01677 0.00320 -0.01733
2 2S -0.63362 -0.03215 -0.40582 -0.07449 -0.38326
3 3S -0.37162 -0.07072 -0.25952 -0.05251 -0.31436
4 4S -4.39806 0.77001 -0.90895 0.67193 7.13265
5 5S -1.59347 0.54131 -0.29524 0.20200 3.40311
6 6PX 0.07300 -0.26078 -0.26484 0.22660 -0.30056
7 6PY -0.05397 -0.37583 0.13843 -0.27165 0.59955
8 6PZ -0.21195 0.22259 0.35569 -0.31696 -0.25951
9 7PX -1.43448 0.85352 -0.05817 -0.25195 0.97160
10 7PY -0.18028 1.19353 -0.41882 0.95208 -1.16090
11 7PZ -0.41066 -0.37112 -1.20414 0.81501 0.73334
12 8PX -2.35137 -0.02644 -1.19163 -0.51868 2.44304
13 8PY -0.20880 -0.82122 -1.28165 -0.04864 -1.60471
14 8PZ -1.26705 -0.36297 -1.80163 0.46528 1.96122
15 9PX -0.26178 -0.06821 -0.19504 -0.09111 0.19720
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18 10D 0 -0.00247 -0.02205 -0.03145 -0.01808 -0.11977
19 10D+1 0.09160 -0.01355 0.06768 -0.01968 0.02890
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21 10D+2 0.07741 -0.04731 0.00783 -0.02928 -0.18687
22 10D-2 0.05208 0.00746 0.04386 0.04235 0.03711
23 11D 0 0.37682 -0.59064 -0.77062 0.43874 -0.18074
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27 11D-2 -0.02689 0.49528 0.16709 0.57179 -0.11096
28 12D 0 0.17909 -0.56880 -0.59669 0.08074 -0.35991
29 12D+1 -0.30725 -0.48114 -0.54817 -0.04057 0.87430
30 12D-1 0.34487 -0.22332 0.24675 0.22331 -0.07955
31 12D+2 -0.55919 -0.56351 -0.52149 -0.57468 0.13085
32 12D-2 0.27400 0.09324 0.39830 0.24833 0.12393
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37 13F-2 -0.09759 -0.06006 -0.00689 -0.10012 -0.00871
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39 13F-3 -0.06844 -0.09926 -0.11621 -0.04913 -0.16553
40 14F 0 -0.03169 -0.18548 -0.14659 0.14939 -0.17251
41 14F+1 0.39778 -0.58604 -0.50020 0.46357 0.23327
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43 14F+2 0.18976 -0.35155 0.12585 -0.23266 0.33256
44 14F-2 0.33465 0.35872 0.21883 0.56071 -0.04783
45 14F+3 -0.08918 -0.01947 0.21755 -0.24455 0.37351
46 14F-3 0.26291 0.49020 0.54061 0.34819 0.26536
47 2 O 1S -0.03768 0.02318 -0.01677 0.00320 0.01733
48 2S 0.63362 -0.03215 0.40582 -0.07449 0.38326
49 3S 0.37162 -0.07072 0.25952 -0.05251 0.31436
50 4S 4.39806 0.77001 0.90895 0.67193 -7.13265
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53 6PY -0.05397 0.37583 0.13843 0.27165 0.59955
54 6PZ 0.21195 0.22259 -0.35569 -0.31696 0.25951
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56 7PY -0.18028 -1.19353 -0.41882 -0.95208 -1.16090
57 7PZ 0.41066 -0.37112 1.20414 0.81501 -0.73334
58 8PX -2.35137 0.02644 -1.19163 0.51868 2.44304
59 8PY -0.20880 0.82122 -1.28165 0.04864 -1.60471
60 8PZ 1.26705 -0.36297 1.80163 0.46528 -1.96122
61 9PX -0.26178 0.06821 -0.19504 0.09111 0.19720
62 9PY 0.03634 0.21974 -0.16127 0.03669 -0.50053
63 9PZ 0.07678 -0.00090 0.11308 0.01068 -0.18098
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65 10D+1 0.09160 0.01355 0.06768 0.01968 0.02890
66 10D-1 -0.00292 0.02351 0.05186 -0.01155 -0.01750
67 10D+2 -0.07741 -0.04731 -0.00783 -0.02928 0.18687
68 10D-2 -0.05208 0.00746 -0.04386 0.04235 -0.03711
69 11D 0 -0.37682 -0.59064 0.77062 0.43874 0.18074
70 11D+1 -0.26862 0.31050 -0.55779 -0.15734 0.58992
71 11D-1 0.17899 -0.22218 0.12398 -0.40489 -0.04800
72 11D+2 0.79435 0.16669 0.27175 -0.44020 -0.06145
73 11D-2 0.02689 0.49528 -0.16709 0.57179 0.11096
74 12D 0 -0.17909 -0.56880 0.59669 0.08074 0.35991
75 12D+1 -0.30725 0.48114 -0.54817 0.04057 0.87430
76 12D-1 0.34487 0.22332 0.24675 -0.22331 -0.07955
77 12D+2 0.55919 -0.56351 0.52149 -0.57468 -0.13085
78 12D-2 -0.27400 0.09324 -0.39830 0.24833 -0.12393
79 13F 0 -0.10500 0.03313 -0.06696 0.03781 -0.01840
80 13F+1 -0.09321 -0.09696 0.08289 0.07953 -0.08296
81 13F-1 -0.01585 -0.00692 -0.03082 0.08164 -0.17234
82 13F+2 0.16748 0.09330 0.11582 0.12056 0.03599
83 13F-2 0.09759 -0.06006 0.00689 -0.10012 0.00871
84 13F+3 -0.00722 0.00563 0.02640 -0.01220 -0.25049
85 13F-3 -0.06844 0.09926 -0.11621 0.04913 -0.16553
86 14F 0 0.03169 -0.18548 0.14659 0.14939 0.17251
87 14F+1 0.39778 0.58604 -0.50020 -0.46357 0.23327
88 14F-1 0.12478 -0.07863 0.12106 -0.32911 0.29187
89 14F+2 -0.18976 -0.35155 -0.12585 -0.23266 -0.33256
90 14F-2 -0.33465 0.35872 -0.21883 0.56071 0.04783
91 14F+3 -0.08918 0.01947 0.21755 0.24455 0.37351
92 14F-3 0.26291 -0.49020 0.54061 -0.34819 0.26536
93 3 H 1S -0.59607 0.23595 -0.43703 0.05341 -0.25567
94 2S 5.37417 -0.70337 3.53332 -0.59464 -5.00862
95 3S 2.35252 -0.72753 1.49922 -0.29577 -1.46660
96 4S 0.15730 -0.04708 0.14363 -0.02351 -0.01657
97 5PX -0.06232 -0.17759 -0.23300 0.18971 0.31849
98 5PY -0.02722 -0.56339 -0.11653 -0.43064 0.20036
99 5PZ -0.22882 0.26391 0.15831 -0.17487 0.17557
100 6PX -1.70754 0.41759 -1.81731 1.21016 1.02930
101 6PY -1.34377 0.05237 -1.11607 -0.60480 0.79266
102 6PZ -2.20303 1.36911 0.17461 -0.45468 0.58026
103 7PX -0.42578 0.18752 -0.31489 0.21921 0.13795
104 7PY -0.31952 0.25111 -0.23110 0.00643 -0.03278
105 7PZ -0.47513 0.24522 -0.13516 0.00131 0.12307
106 8D 0 0.33704 -0.49558 -0.73215 0.46178 0.12116
107 8D+1 0.94192 -0.50672 0.07105 0.05554 -0.04627
108 8D-1 0.45163 0.14463 0.09455 0.42118 -0.18490
109 8D+2 0.14944 0.15558 0.40472 -0.61198 0.02138
110 8D-2 0.40552 0.40473 0.53724 0.40222 -0.34787
111 9D 0 0.14273 -0.01616 -0.16784 0.19822 -0.03599
112 9D+1 0.17394 -0.31334 -0.04130 -0.05821 0.12550
113 9D-1 0.17127 -0.02985 0.10449 -0.00729 -0.01053
114 9D+2 0.00167 0.00522 0.12208 -0.15079 0.02217
115 9D-2 0.12988 -0.11540 0.03775 0.00663 0.01239
116 4 H 1S 0.59607 0.23595 0.43703 0.05341 0.25567
117 2S -5.37417 -0.70337 -3.53332 -0.59464 5.00862
118 3S -2.35252 -0.72753 -1.49922 -0.29577 1.46660
119 4S -0.15730 -0.04708 -0.14363 -0.02351 0.01657
120 5PX -0.06232 0.17759 -0.23300 -0.18971 0.31849
121 5PY -0.02722 0.56339 -0.11653 0.43064 0.20036
122 5PZ 0.22882 0.26391 -0.15831 -0.17487 -0.17557
123 6PX -1.70754 -0.41759 -1.81731 -1.21016 1.02930
124 6PY -1.34377 -0.05237 -1.11607 0.60480 0.79266
125 6PZ 2.20303 1.36911 -0.17461 -0.45468 -0.58026
126 7PX -0.42578 -0.18752 -0.31489 -0.21921 0.13795
127 7PY -0.31952 -0.25111 -0.23110 -0.00643 -0.03278
128 7PZ 0.47513 0.24522 0.13516 0.00131 -0.12307
129 8D 0 -0.33704 -0.49558 0.73215 0.46178 -0.12116
130 8D+1 0.94192 0.50672 0.07105 -0.05554 -0.04627
131 8D-1 0.45163 -0.14463 0.09455 -0.42118 -0.18490
132 8D+2 -0.14944 0.15558 -0.40472 -0.61198 -0.02138
133 8D-2 -0.40552 0.40473 -0.53724 0.40222 0.34787
134 9D 0 -0.14273 -0.01616 0.16784 0.19822 0.03599
135 9D+1 0.17394 0.31334 -0.04130 0.05821 0.12550
136 9D-1 0.17127 0.02985 0.10449 0.00729 -0.01053
137 9D+2 -0.00167 0.00522 -0.12208 -0.15079 -0.02217
138 9D-2 -0.12988 -0.11540 -0.03775 0.00663 -0.01239
111 112 113 114 115
V V V V V
Eigenvalues -- 6.17903 6.37385 6.39551 6.47010 6.62031
1 1 O 1S 0.06800 0.07290 -0.05808 0.02626 0.00768
2 2S 0.11192 -0.01600 0.00009 0.01158 -0.04557
3 3S 0.04114 -0.09625 0.10782 -0.01460 -0.06007
4 4S -7.49351 -5.38025 2.99170 -2.14136 1.65976
5 5S -1.71001 -2.44464 0.82502 -0.45302 0.08081
6 6PX 0.47089 0.43007 -0.15303 0.22215 0.03770
7 6PY 0.05929 0.26245 -0.05220 0.02894 0.16648
8 6PZ 0.37016 0.24886 -0.10811 0.09412 -0.06319
9 7PX -1.88864 -1.71574 0.57835 -0.80358 -0.10172
10 7PY -0.53840 -0.75780 -0.07740 -0.13569 -0.35244
11 7PZ -1.44214 -1.04175 0.41503 -0.33596 0.20093
12 8PX -4.04810 -3.26225 1.27404 -0.74514 0.33615
13 8PY -0.55905 -1.53056 0.47355 0.33718 -1.00875
14 8PZ -2.39255 -2.11724 1.09279 -0.67808 0.14090
15 9PX -0.27419 -0.26018 0.06751 0.01518 0.05803
16 9PY -0.10640 0.04767 0.00251 0.04816 -0.05871
17 9PZ -0.14412 -0.20734 0.10573 -0.04881 -0.08410
18 10D 0 -0.00056 -0.05471 -0.04237 -0.00461 -0.04047
19 10D+1 0.08723 0.12311 0.02168 0.03897 -0.00561
20 10D-1 -0.02538 -0.00340 0.04132 0.08867 -0.06132
21 10D+2 0.05093 -0.02847 -0.07605 0.02508 -0.05717
22 10D-2 0.01908 -0.06471 0.01261 0.04885 -0.13119
23 11D 0 0.09862 0.00972 0.02076 0.01112 0.01176
24 11D+1 -1.04839 -0.95550 0.37092 -0.42910 0.03940
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26 11D+2 -0.66324 -0.79628 0.33216 -0.29706 0.06384
27 11D-2 -0.36684 -0.31181 0.24633 0.01124 -0.01389
28 12D 0 0.01498 0.02884 0.15918 0.10706 -0.20484
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31 12D+2 -0.71113 -0.89498 0.64310 -0.05031 -0.16205
32 12D-2 0.02443 -0.47879 0.24058 -0.07859 -0.48527
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35 13F-1 0.16543 -0.20763 0.62312 -0.07172 -0.30872
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38 13F+3 0.06221 -0.11622 -0.01347 -0.01859 0.60925
39 13F-3 0.28145 -0.11455 0.43443 0.03144 0.18630
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45 14F+3 -0.22404 -0.13332 0.18106 -0.13236 -0.45351
46 14F-3 -0.38776 -0.01113 -0.26876 0.01437 -0.28994
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49 3S 0.04114 0.09625 0.10782 -0.01460 0.06007
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68 10D-2 0.01908 0.06471 0.01261 0.04885 0.13119
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70 11D+1 1.04839 -0.95550 -0.37092 0.42910 0.03940
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75 12D+1 1.13862 -0.96008 -0.42220 0.30393 0.20364
76 12D-1 0.27286 -0.31411 -0.01369 -0.24197 -0.06982
77 12D+2 -0.71113 0.89498 0.64310 -0.05031 0.16205
78 12D-2 0.02443 0.47879 0.24058 -0.07859 0.48527
79 13F 0 0.08869 0.18551 0.00583 -0.68717 -0.31959
80 13F+1 -0.03477 -0.02579 0.06194 -0.19774 0.19953
81 13F-1 -0.16543 -0.20763 -0.62312 0.07172 -0.30872
82 13F+2 0.33098 -0.24582 -0.14705 -0.38054 0.20824
83 13F-2 0.02642 -0.31916 -0.24806 -0.17842 -0.17103
84 13F+3 -0.06221 -0.11622 0.01347 0.01859 0.60925
85 13F-3 -0.28145 -0.11455 -0.43443 -0.03144 0.18630
86 14F 0 0.13558 -0.29130 -0.10901 0.53032 0.15618
87 14F+1 0.17212 -0.09269 -0.13047 0.16191 -0.09749
88 14F-1 0.21575 0.16874 0.39989 -0.02650 0.22421
89 14F+2 -0.57515 0.51825 0.26033 0.14566 -0.13637
90 14F-2 -0.14789 0.37185 0.30293 0.21432 0.29220
91 14F+3 0.22404 -0.13332 -0.18106 0.13236 -0.45351
92 14F-3 0.38776 -0.01113 0.26876 -0.01437 -0.28994
93 3 H 1S 0.34591 0.43024 -0.25506 0.09860 0.20230
94 2S 8.20187 7.21702 -2.87806 2.41716 -0.79535
95 3S 2.32630 2.35225 -1.27868 0.60400 -0.10104
96 4S 0.13293 0.14932 -0.05538 0.03635 -0.01577
97 5PX -0.60637 -0.58675 0.30235 -0.20241 -0.02537
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100 6PX -2.31670 -1.84993 0.61482 -0.73937 0.25356
101 6PY -0.64585 -0.13765 0.30628 -0.70555 0.75385
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103 7PX -0.47999 -0.42152 0.19784 -0.11428 -0.05981
104 7PY -0.03048 0.12251 0.26163 -0.14784 0.19906
105 7PZ -0.28827 -0.32383 0.12608 -0.07100 0.02583
106 8D 0 -0.08532 0.04988 -0.00381 -0.05906 0.08457
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109 8D+2 0.24954 0.33455 -0.14544 0.00504 0.10899
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113 9D-1 0.05754 -0.05456 0.00043 0.02238 -0.09474
114 9D+2 0.16616 0.00713 0.16461 -0.08815 0.12426
115 9D-2 0.09135 -0.10092 -0.10413 0.11152 0.00059
116 4 H 1S 0.34591 -0.43024 -0.25506 0.09860 -0.20230
117 2S 8.20187 -7.21702 -2.87806 2.41716 0.79535
118 3S 2.32630 -2.35225 -1.27868 0.60400 0.10104
119 4S 0.13293 -0.14932 -0.05538 0.03635 0.01577
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121 5PY 0.12468 -0.16576 0.06117 0.07693 0.05698
122 5PZ -0.40605 0.38610 0.22155 -0.17334 0.04613
123 6PX 2.31670 -1.84993 -0.61482 0.73937 0.25356
124 6PY 0.64585 -0.13765 -0.30628 0.70555 0.75385
125 6PZ -1.46581 1.35016 0.32372 -0.44566 -0.11019
126 7PX 0.47999 -0.42152 -0.19784 0.11428 -0.05981
127 7PY 0.03048 0.12251 -0.26163 0.14784 0.19906
128 7PZ -0.28827 0.32383 0.12608 -0.07100 -0.02583
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131 8D-1 -0.13194 0.05583 -0.01917 -0.12839 -0.14404
132 8D+2 0.24954 -0.33455 -0.14544 0.00504 -0.10899
133 8D-2 0.18250 -0.05064 0.04296 0.22331 0.24154
134 9D 0 0.07326 -0.02278 0.05732 -0.10128 -0.12648
135 9D+1 0.01284 0.04144 -0.10919 -0.08209 -0.09960
136 9D-1 -0.05754 -0.05456 -0.00043 -0.02238 -0.09474
137 9D+2 0.16616 -0.00713 0.16461 -0.08815 -0.12426
138 9D-2 0.09135 0.10092 -0.10413 0.11152 -0.00059
116 117 118 119 120
V V V V V
Eigenvalues -- 6.64893 6.74039 6.93014 6.94954 7.08029
1 1 O 1S 0.00146 0.01053 0.03705 0.05801 0.00838
2 2S -0.00380 0.03300 0.17264 0.15822 0.03139
3 3S 0.01739 -0.04338 -0.04251 -0.05557 -0.04984
4 4S -1.02098 1.85307 1.28243 0.03265 1.77279
5 5S -0.18830 0.50505 0.70313 -0.10910 0.71487
6 6PX 0.08622 -0.04718 -0.04281 0.15439 -0.06564
7 6PY 0.03213 -0.00686 -0.14606 0.01671 -0.08392
8 6PZ 0.04133 -0.05328 0.03010 0.06161 -0.11129
9 7PX -0.27832 0.24850 0.28927 -0.38706 0.25405
10 7PY -0.05643 0.03058 0.30418 -0.05927 0.16673
11 7PZ -0.12730 0.22740 0.03855 -0.14648 0.33484
12 8PX -0.80168 0.85783 0.46352 1.44824 0.34097
13 8PY 0.16071 -0.36130 -0.39284 0.24591 -1.05546
14 8PZ -0.22892 0.83927 0.92756 0.02286 -0.92538
15 9PX 0.08313 0.05594 0.01471 0.11138 0.04225
16 9PY 0.10251 -0.10055 -0.13602 0.05483 -0.18369
17 9PZ -0.00939 -0.03338 0.03163 -0.01343 -0.17150
18 10D 0 -0.00791 0.02891 0.21558 0.00213 0.06518
19 10D+1 -0.02095 -0.02749 -0.13208 -0.07270 -0.13767
20 10D-1 0.11931 0.00040 0.10319 0.18508 -0.03852
21 10D+2 0.03123 0.03582 0.14181 0.07199 0.15601
22 10D-2 -0.00593 -0.07656 0.21932 0.08866 -0.06798
23 11D 0 0.02672 0.01184 -0.21405 0.02241 0.04926
24 11D+1 -0.09753 0.14530 0.12092 -0.15761 0.30041
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26 11D+2 -0.12504 0.06635 -0.10416 -0.22404 -0.11415
27 11D-2 -0.03233 0.10998 0.04357 -0.14761 0.14914
28 12D 0 0.10255 0.06530 -0.06105 0.02420 -0.27431
29 12D+1 -0.07969 0.33115 0.10002 0.21067 -0.09545
30 12D-1 -0.00779 -0.32646 -0.42052 0.11214 0.55313
31 12D+2 -0.22359 0.06396 0.14965 0.29061 -0.07014
32 12D-2 0.26865 -0.16899 0.08866 -0.85448 -0.11804
33 13F 0 -0.19352 0.17970 0.37733 0.35029 -0.41971
34 13F+1 -0.21173 -0.25886 -0.21160 0.16454 0.47931
35 13F-1 0.51967 0.44264 -0.43092 0.02622 -0.10574
36 13F+2 0.06611 -0.12833 -0.01294 -0.52657 -0.44203
37 13F-2 0.23748 0.54167 0.30556 0.21764 0.31722
38 13F+3 0.07870 0.13037 -0.34133 0.48959 -0.20024
39 13F-3 -0.57391 -0.38846 0.15917 0.02110 -0.04683
40 14F 0 0.18977 -0.15044 -0.28772 -0.10700 0.35446
41 14F+1 0.14258 0.17739 0.08900 -0.17744 -0.18521
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43 14F+2 -0.08357 0.09763 -0.07946 0.22345 0.44112
44 14F-2 -0.19066 -0.32605 -0.03189 -0.16540 -0.10294
45 14F+3 -0.07950 -0.11355 0.22521 -0.55587 0.08022
46 14F-3 0.32658 0.26153 -0.01080 -0.05053 0.08440
47 2 O 1S 0.00146 -0.01053 -0.03705 0.05801 -0.00838
48 2S -0.00380 -0.03300 -0.17264 0.15822 -0.03139
49 3S 0.01739 0.04338 0.04251 -0.05557 0.04984
50 4S -1.02098 -1.85307 -1.28243 0.03265 -1.77279
51 5S -0.18830 -0.50505 -0.70313 -0.10910 -0.71487
52 6PX -0.08622 -0.04718 -0.04281 -0.15439 -0.06564
53 6PY -0.03213 -0.00686 -0.14606 -0.01671 -0.08392
54 6PZ 0.04133 0.05328 -0.03010 0.06161 0.11129
55 7PX 0.27832 0.24850 0.28927 0.38706 0.25405
56 7PY 0.05643 0.03058 0.30418 0.05927 0.16673
57 7PZ -0.12730 -0.22740 -0.03855 -0.14648 -0.33484
58 8PX 0.80168 0.85783 0.46352 -1.44824 0.34097
59 8PY -0.16071 -0.36130 -0.39284 -0.24591 -1.05546
60 8PZ -0.22892 -0.83927 -0.92756 0.02286 0.92538
61 9PX -0.08313 0.05594 0.01471 -0.11138 0.04225
62 9PY -0.10251 -0.10055 -0.13602 -0.05483 -0.18369
63 9PZ -0.00939 0.03338 -0.03163 -0.01343 0.17150
64 10D 0 -0.00791 -0.02891 -0.21558 0.00213 -0.06518
65 10D+1 0.02095 -0.02749 -0.13208 0.07270 -0.13767
66 10D-1 -0.11931 0.00040 0.10319 -0.18508 -0.03852
67 10D+2 0.03123 -0.03582 -0.14181 0.07199 -0.15601
68 10D-2 -0.00593 0.07656 -0.21932 0.08866 0.06798
69 11D 0 0.02672 -0.01184 0.21405 0.02241 -0.04926
70 11D+1 0.09753 0.14530 0.12092 0.15761 0.30041
71 11D-1 0.07830 0.00615 0.06577 0.10976 0.27834
72 11D+2 -0.12504 -0.06635 0.10416 -0.22404 0.11415
73 11D-2 -0.03233 -0.10998 -0.04357 -0.14761 -0.14914
74 12D 0 0.10255 -0.06530 0.06105 0.02420 0.27431
75 12D+1 0.07969 0.33115 0.10002 -0.21067 -0.09545
76 12D-1 0.00779 -0.32646 -0.42052 -0.11214 0.55313
77 12D+2 -0.22359 -0.06396 -0.14965 0.29061 0.07014
78 12D-2 0.26865 0.16899 -0.08866 -0.85448 0.11804
79 13F 0 -0.19352 -0.17970 -0.37733 0.35029 0.41971
80 13F+1 0.21173 -0.25886 -0.21160 -0.16454 0.47931
81 13F-1 -0.51967 0.44264 -0.43092 -0.02622 -0.10574
82 13F+2 0.06611 0.12833 0.01294 -0.52657 0.44203
83 13F-2 0.23748 -0.54167 -0.30556 0.21764 -0.31722
84 13F+3 -0.07870 0.13037 -0.34133 -0.48959 -0.20024
85 13F-3 0.57391 -0.38846 0.15917 -0.02110 -0.04683
86 14F 0 0.18977 0.15044 0.28772 -0.10700 -0.35446
87 14F+1 -0.14258 0.17739 0.08900 0.17744 -0.18521
88 14F-1 0.26725 -0.34935 0.31796 0.03774 0.10697
89 14F+2 -0.08357 -0.09763 0.07946 0.22345 -0.44112
90 14F-2 -0.19066 0.32605 0.03189 -0.16540 0.10294
91 14F+3 0.07950 -0.11355 0.22521 0.55587 0.08022
92 14F-3 -0.32658 0.26153 -0.01080 0.05053 0.08440
93 3 H 1S 0.05113 0.07356 0.02746 0.32240 -0.14829
94 2S 1.10536 -1.82743 -1.17633 -0.33176 -0.61457
95 3S 0.27589 -0.55038 -0.27780 0.15995 -0.19237
96 4S 0.01648 -0.03262 -0.00463 0.00888 -0.00302
97 5PX -0.12466 0.08314 -0.00444 -0.18065 0.25624
98 5PY 0.05731 -0.09857 -0.23996 -0.08705 -0.13156
99 5PZ -0.03674 0.03787 0.06761 -0.20196 -0.08212
100 6PX -0.10017 0.48571 0.39914 -0.03955 0.17001
101 6PY -0.34861 0.55382 0.10432 -0.08077 0.24295
102 6PZ -0.36042 0.27269 0.24471 0.10899 0.35773
103 7PX -0.02731 0.09650 0.05775 -0.08141 -0.03796
104 7PY -0.21605 0.25300 0.09135 -0.05416 0.14953
105 7PZ -0.06248 0.05724 0.05206 -0.01932 0.18068
106 8D 0 0.02038 0.03971 -0.06713 -0.01441 0.17185
107 8D+1 0.06166 -0.07914 -0.15626 0.00670 -0.00483
108 8D-1 -0.01159 -0.02070 0.15716 0.09399 0.09860
109 8D+2 -0.03270 -0.02606 -0.18174 -0.08224 -0.15752
110 8D-2 0.01692 -0.00814 0.25513 0.12295 0.07452
111 9D 0 -0.01777 0.02323 -0.00592 -0.03346 -0.08068
112 9D+1 -0.00032 -0.04731 -0.02257 -0.05052 -0.04728
113 9D-1 0.24537 0.06705 -0.07725 -0.02692 -0.10895
114 9D+2 -0.06039 0.09379 -0.05932 -0.05257 0.03058
115 9D-2 -0.04668 -0.15449 -0.11887 0.03371 -0.08758
116 4 H 1S 0.05113 -0.07356 -0.02746 0.32240 0.14829
117 2S 1.10536 1.82743 1.17633 -0.33176 0.61457
118 3S 0.27589 0.55038 0.27780 0.15995 0.19237
119 4S 0.01648 0.03262 0.00463 0.00888 0.00302
120 5PX 0.12466 0.08314 -0.00444 0.18065 0.25624
121 5PY -0.05731 -0.09857 -0.23996 0.08705 -0.13156
122 5PZ -0.03674 -0.03787 -0.06761 -0.20196 0.08212
123 6PX 0.10017 0.48571 0.39914 0.03955 0.17001
124 6PY 0.34861 0.55382 0.10432 0.08077 0.24295
125 6PZ -0.36042 -0.27269 -0.24471 0.10899 -0.35773
126 7PX 0.02731 0.09650 0.05775 0.08141 -0.03796
127 7PY 0.21605 0.25300 0.09135 0.05416 0.14953
128 7PZ -0.06248 -0.05724 -0.05206 -0.01932 -0.18068
129 8D 0 0.02038 -0.03971 0.06713 -0.01441 -0.17185
130 8D+1 -0.06166 -0.07914 -0.15626 -0.00670 -0.00483
131 8D-1 0.01159 -0.02070 0.15716 -0.09399 0.09860
132 8D+2 -0.03270 0.02606 0.18174 -0.08224 0.15752
133 8D-2 0.01692 0.00814 -0.25513 0.12295 -0.07452
134 9D 0 -0.01777 -0.02323 0.00592 -0.03346 0.08068
135 9D+1 0.00032 -0.04731 -0.02257 0.05052 -0.04728
136 9D-1 -0.24537 0.06705 -0.07725 0.02692 -0.10895
137 9D+2 -0.06039 -0.09379 0.05932 -0.05257 -0.03058
138 9D-2 -0.04668 0.15449 0.11887 0.03371 0.08758
121 122 123 124 125
V V V V V
Eigenvalues -- 7.17586 7.19328 7.22017 7.23620 7.24995
1 1 O 1S 0.02464 0.01051 0.00236 -0.07557 -0.02899
2 2S 0.03165 0.03359 0.00969 -0.16540 -0.07500
3 3S -0.05364 -0.00766 -0.03343 0.11793 0.02941
4 4S 0.25401 0.18172 1.25636 0.18638 0.31888
5 5S 0.00022 0.16110 0.51205 -0.01685 -0.08166
6 6PX -0.03832 0.06772 -0.11514 0.03454 -0.04334
7 6PY 0.00533 0.03852 -0.02952 -0.08881 -0.02656
8 6PZ 0.06949 -0.05915 0.03748 -0.04645 -0.04600
9 7PX 0.05782 -0.18498 0.38776 -0.07974 0.13180
10 7PY -0.01737 -0.10656 0.05747 0.22363 0.08143
11 7PZ -0.22960 0.16911 -0.08536 0.15246 0.15153
12 8PX 0.82550 0.42792 -0.02702 0.25160 0.44780
13 8PY 0.38237 0.69955 -0.38953 -0.05974 -0.37956
14 8PZ -0.05006 -0.05492 0.10633 0.23864 -0.47822
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16 9PY 0.03725 0.05505 -0.10585 -0.12773 -0.01109
17 9PZ 0.07281 0.00599 0.07251 0.04579 -0.06472
18 10D 0 0.53397 -0.08217 0.04231 -0.29823 0.46498
19 10D+1 0.19718 0.12269 -0.02751 0.22242 0.12539
20 10D-1 -0.36664 -0.54976 -0.10990 -0.29353 0.29948
21 10D+2 -0.28375 0.04570 0.10094 -0.08015 -0.29726
22 10D-2 0.17181 -0.00770 -0.11584 0.09643 0.01357
23 11D 0 -0.61241 0.25806 -0.30717 0.24464 -0.30242
24 11D+1 -0.31305 -0.05155 0.02749 -0.06037 0.06708
25 11D-1 0.23229 0.40201 0.18150 0.35250 -0.17878
26 11D+2 0.28114 -0.18541 0.12030 0.01411 0.27889
27 11D-2 -0.15065 -0.13375 0.18112 0.25570 0.05333
28 12D 0 0.17629 -0.07208 0.19744 0.02345 -0.21637
29 12D+1 0.17526 -0.00043 0.16358 0.36184 -0.06667
30 12D-1 -0.02948 -0.02289 0.39075 -0.10088 -0.10897
31 12D+2 0.08118 0.10072 -0.21271 0.12192 0.11846
32 12D-2 -0.18771 0.09209 -0.07018 -0.06654 -0.01581
33 13F 0 -0.08869 0.13638 -0.47237 -0.12121 0.07216
34 13F+1 -0.35826 0.53396 -0.64547 -0.02262 0.49800
35 13F-1 -0.04324 0.20078 -0.25327 0.02874 0.10986
36 13F+2 -0.11890 -0.04178 -0.20888 -0.16621 0.08426
37 13F-2 -0.02995 -0.23920 -0.01408 0.67585 0.24366
38 13F+3 0.27148 0.02605 0.24062 -0.21226 -0.28564
39 13F-3 0.01466 -0.29171 0.10742 0.22710 -0.01395
40 14F 0 0.00011 -0.02961 0.28839 0.07822 -0.08410
41 14F+1 -0.03010 -0.20857 0.22762 0.10620 -0.30797
42 14F-1 -0.04328 -0.09041 0.16791 0.02018 -0.07720
43 14F+2 0.04345 -0.02958 0.24441 0.12574 0.01780
44 14F-2 0.05799 0.21418 0.02453 -0.30766 -0.20333
45 14F+3 -0.25959 -0.21101 -0.08266 0.13215 0.28211
46 14F-3 0.06660 0.13091 -0.01626 -0.02743 0.04371
47 2 O 1S 0.02464 0.01051 -0.00236 -0.07557 -0.02899
48 2S 0.03165 0.03359 -0.00969 -0.16540 -0.07500
49 3S -0.05364 -0.00766 0.03343 0.11793 0.02941
50 4S 0.25401 0.18172 -1.25636 0.18638 0.31888
51 5S 0.00022 0.16110 -0.51205 -0.01685 -0.08166
52 6PX 0.03832 -0.06772 -0.11514 -0.03454 0.04334
53 6PY -0.00533 -0.03852 -0.02952 0.08881 0.02656
54 6PZ 0.06949 -0.05915 -0.03748 -0.04645 -0.04600
55 7PX -0.05782 0.18498 0.38776 0.07974 -0.13180
56 7PY 0.01737 0.10656 0.05747 -0.22363 -0.08143
57 7PZ -0.22960 0.16911 0.08536 0.15246 0.15153
58 8PX -0.82550 -0.42792 -0.02702 -0.25160 -0.44780
59 8PY -0.38237 -0.69955 -0.38953 0.05974 0.37956
60 8PZ -0.05006 -0.05492 -0.10633 0.23864 -0.47822
61 9PX 0.03808 -0.12779 -0.06249 -0.03195 0.04972
62 9PY -0.03725 -0.05505 -0.10585 0.12773 0.01109
63 9PZ 0.07281 0.00599 -0.07251 0.04579 -0.06472
64 10D 0 0.53397 -0.08217 -0.04231 -0.29823 0.46498
65 10D+1 -0.19718 -0.12269 -0.02751 -0.22242 -0.12539
66 10D-1 0.36664 0.54976 -0.10990 0.29353 -0.29948
67 10D+2 -0.28375 0.04570 -0.10094 -0.08015 -0.29726
68 10D-2 0.17181 -0.00770 0.11584 0.09643 0.01357
69 11D 0 -0.61241 0.25806 0.30717 0.24464 -0.30242
70 11D+1 0.31305 0.05155 0.02749 0.06037 -0.06708
71 11D-1 -0.23229 -0.40201 0.18150 -0.35250 0.17878
72 11D+2 0.28114 -0.18541 -0.12030 0.01411 0.27889
73 11D-2 -0.15065 -0.13375 -0.18112 0.25570 0.05333
74 12D 0 0.17629 -0.07208 -0.19744 0.02345 -0.21637
75 12D+1 -0.17526 0.00043 0.16358 -0.36184 0.06667
76 12D-1 0.02948 0.02289 0.39075 0.10088 0.10897
77 12D+2 0.08118 0.10072 0.21271 0.12192 0.11846
78 12D-2 -0.18771 0.09209 0.07018 -0.06654 -0.01581
79 13F 0 -0.08869 0.13638 0.47237 -0.12121 0.07216
80 13F+1 0.35826 -0.53396 -0.64547 0.02262 -0.49800
81 13F-1 0.04324 -0.20078 -0.25327 -0.02874 -0.10986
82 13F+2 -0.11890 -0.04178 0.20888 -0.16621 0.08426
83 13F-2 -0.02995 -0.23920 0.01408 0.67585 0.24366
84 13F+3 -0.27148 -0.02605 0.24062 0.21226 0.28564
85 13F-3 -0.01466 0.29171 0.10742 -0.22710 0.01395
86 14F 0 0.00011 -0.02961 -0.28839 0.07822 -0.08410
87 14F+1 0.03010 0.20857 0.22762 -0.10620 0.30797
88 14F-1 0.04328 0.09041 0.16791 -0.02018 0.07720
89 14F+2 0.04345 -0.02958 -0.24441 0.12574 0.01780
90 14F-2 0.05799 0.21418 -0.02453 -0.30766 -0.20333
91 14F+3 0.25959 0.21101 -0.08266 -0.13215 -0.28211
92 14F-3 -0.06660 -0.13091 -0.01626 0.02743 -0.04371
93 3 H 1S 0.06384 0.11629 -0.08224 -0.15893 -0.13184
94 2S -0.36723 -0.25422 -0.67991 -0.38344 -0.32554
95 3S 0.00226 -0.21183 -0.18966 0.07766 0.11227
96 4S 0.00123 -0.00455 0.01734 0.02287 -0.00111
97 5PX -0.16764 0.04975 -0.12020 0.22310 0.24351
98 5PY 0.00812 0.14790 -0.01674 -0.21405 -0.05037
99 5PZ 0.12847 -0.25296 0.37802 0.08872 -0.08997
100 6PX -0.11009 0.11291 0.44402 -0.04194 -0.37144
101 6PY -0.27375 -0.54529 0.03700 0.01856 0.38148
102 6PZ 0.26419 0.07462 -0.14200 -0.22161 0.60602
103 7PX 0.02873 -0.02298 0.23514 -0.10603 -0.13334
104 7PY -0.09578 -0.22622 0.01623 0.12775 0.09947
105 7PZ -0.07587 0.09298 -0.20964 -0.11129 0.20744
106 8D 0 -0.21947 0.27798 -0.32971 -0.01218 0.17126
107 8D+1 -0.09022 0.13826 -0.21119 -0.04348 0.05666
108 8D-1 -0.03136 -0.02957 -0.05515 0.19140 0.06537
109 8D+2 0.14014 -0.12931 0.15415 -0.21645 -0.10455
110 8D-2 0.10622 -0.10380 0.06482 0.30500 -0.02411
111 9D 0 -0.14577 -0.08611 0.18436 0.00476 -0.28249
112 9D+1 -0.03387 -0.03872 0.08022 0.14877 -0.10853
113 9D-1 0.07456 0.21064 0.03049 -0.02388 -0.12443
114 9D+2 -0.02459 -0.07202 -0.14777 0.03565 0.20991
115 9D-2 0.07164 0.21441 -0.00173 -0.07741 -0.10936
116 4 H 1S 0.06384 0.11629 0.08224 -0.15893 -0.13184
117 2S -0.36723 -0.25422 0.67991 -0.38344 -0.32554
118 3S 0.00226 -0.21183 0.18966 0.07766 0.11227
119 4S 0.00123 -0.00455 -0.01734 0.02287 -0.00111
120 5PX 0.16764 -0.04975 -0.12020 -0.22310 -0.24351
121 5PY -0.00812 -0.14790 -0.01674 0.21405 0.05037
122 5PZ 0.12847 -0.25296 -0.37802 0.08872 -0.08997
123 6PX 0.11009 -0.11291 0.44402 0.04194 0.37144
124 6PY 0.27375 0.54529 0.03700 -0.01856 -0.38148
125 6PZ 0.26419 0.07462 0.14200 -0.22161 0.60602
126 7PX -0.02873 0.02298 0.23514 0.10603 0.13334
127 7PY 0.09578 0.22622 0.01623 -0.12775 -0.09947
128 7PZ -0.07587 0.09298 0.20964 -0.11129 0.20744
129 8D 0 -0.21947 0.27798 0.32971 -0.01218 0.17126
130 8D+1 0.09022 -0.13826 -0.21119 0.04348 -0.05666
131 8D-1 0.03136 0.02957 -0.05515 -0.19140 -0.06537
132 8D+2 0.14014 -0.12931 -0.15415 -0.21645 -0.10455
133 8D-2 0.10622 -0.10380 -0.06482 0.30500 -0.02411
134 9D 0 -0.14577 -0.08611 -0.18436 0.00476 -0.28249
135 9D+1 0.03387 0.03872 0.08022 -0.14877 0.10853
136 9D-1 -0.07456 -0.21064 0.03049 0.02388 0.12443
137 9D+2 -0.02459 -0.07202 0.14777 0.03565 0.20991
138 9D-2 0.07164 0.21441 0.00173 -0.07741 -0.10936
126 127 128 129 130
V V V V V
Eigenvalues -- 7.26070 7.28451 7.34261 7.42301 7.55133
1 1 O 1S 0.02548 -0.01182 0.04496 0.16836 0.13255
2 2S -0.09712 0.05228 0.02849 0.30306 0.42466
3 3S -0.18907 0.07533 -0.19595 -0.32017 -0.07480
4 4S 2.17148 -0.94391 2.41438 -0.56032 -1.78440
5 5S 0.94003 -0.49609 1.05551 -0.17113 -0.22321
6 6PX -0.04950 -0.01902 -0.07285 0.03185 0.28437
7 6PY 0.16313 -0.15485 0.12956 -0.01919 0.05999
8 6PZ -0.11269 -0.03030 -0.02398 -0.01085 0.18337
9 7PX 0.03626 0.09927 0.19989 -0.33545 -0.79881
10 7PY -0.47518 0.40141 -0.46054 0.08956 -0.19980
11 7PZ 0.23980 0.09675 0.05778 -0.09887 -0.53668
12 8PX -0.18304 0.29352 0.45195 -0.26688 -1.88970
13 8PY -1.31241 1.73584 -0.55063 -0.12278 0.20508
14 8PZ 0.78279 0.99174 0.08992 -0.12384 -0.72702
15 9PX -0.07473 0.06562 0.02252 -0.14930 0.02404
16 9PY -0.18553 0.18098 -0.13186 -0.01772 0.06270
17 9PZ -0.03725 0.00604 0.00030 -0.00440 -0.02057
18 10D 0 -0.22425 -0.48193 0.60009 0.28217 0.01661
19 10D+1 -0.64143 0.09082 -0.02257 -0.56337 0.31839
20 10D-1 0.13781 0.24613 0.09854 -0.21714 0.03727
21 10D+2 0.37169 0.19137 0.15000 0.31383 -0.01965
22 10D-2 0.13778 -0.58111 -0.44984 0.15377 -0.37488
23 11D 0 0.17490 0.49202 -0.72480 -0.12198 -0.02514
24 11D+1 0.60782 0.01424 0.02934 0.27846 -0.92243
25 11D-1 -0.25125 -0.12204 -0.18061 0.19325 -0.08884
26 11D+2 -0.47755 -0.09492 -0.32267 -0.42591 -0.38722
27 11D-2 -0.19611 0.58062 0.36359 -0.12762 0.41894
28 12D 0 -0.04014 0.06908 -0.20646 0.20279 -0.00618
29 12D+1 -0.09708 0.24131 -0.04755 -0.19788 -0.22980
30 12D-1 -0.16387 -0.08941 0.04393 -0.13866 0.08550
31 12D+2 -0.36899 0.48453 -0.23790 0.12755 -0.15856
32 12D-2 0.00702 0.13484 0.19280 -0.06366 0.60237
33 13F 0 -0.03993 0.14569 0.07269 0.04477 0.25624
34 13F+1 0.03026 -0.05779 0.06446 -0.04716 -0.26672
35 13F-1 -0.01544 -0.06555 -0.13483 0.08096 0.00429
36 13F+2 0.24995 0.01079 0.14750 -0.18836 -0.40086
37 13F-2 -0.08256 0.02440 -0.23080 0.12807 -0.17134
38 13F+3 0.19060 -0.22899 0.02168 -0.38161 -0.47655
39 13F-3 -0.15915 0.07950 -0.33025 0.04448 -0.10411
40 14F 0 -0.03638 -0.20702 -0.18627 0.02655 0.04112
41 14F+1 0.14791 0.11686 -0.15639 0.06127 0.05652
42 14F-1 0.07678 -0.02464 0.19588 -0.02537 -0.06534
43 14F+2 -0.16988 -0.12256 -0.19369 0.03573 -0.10304
44 14F-2 0.01578 0.16332 0.18173 -0.11104 0.19529
45 14F+3 -0.14359 0.08589 -0.00996 0.06847 0.34913
46 14F-3 0.15825 0.05834 0.40650 -0.01374 -0.03150
47 2 O 1S -0.02548 0.01182 -0.04496 0.16836 0.13255
48 2S 0.09712 -0.05228 -0.02849 0.30306 0.42466
49 3S 0.18907 -0.07533 0.19595 -0.32017 -0.07480
50 4S -2.17148 0.94391 -2.41438 -0.56032 -1.78440
51 5S -0.94003 0.49609 -1.05551 -0.17113 -0.22321
52 6PX -0.04950 -0.01902 -0.07285 -0.03185 -0.28437
53 6PY 0.16313 -0.15485 0.12956 0.01919 -0.05999
54 6PZ 0.11269 0.03030 0.02398 -0.01085 0.18337
55 7PX 0.03626 0.09927 0.19989 0.33545 0.79881
56 7PY -0.47518 0.40141 -0.46054 -0.08956 0.19980
57 7PZ -0.23980 -0.09675 -0.05778 -0.09887 -0.53668
58 8PX -0.18304 0.29352 0.45195 0.26688 1.88970
59 8PY -1.31241 1.73584 -0.55063 0.12278 -0.20508
60 8PZ -0.78279 -0.99174 -0.08992 -0.12384 -0.72702
61 9PX -0.07473 0.06562 0.02252 0.14930 -0.02404
62 9PY -0.18553 0.18098 -0.13186 0.01772 -0.06270
63 9PZ 0.03725 -0.00604 -0.00030 -0.00440 -0.02057
64 10D 0 0.22425 0.48193 -0.60009 0.28217 0.01661
65 10D+1 -0.64143 0.09082 -0.02257 0.56337 -0.31839
66 10D-1 0.13781 0.24613 0.09854 0.21714 -0.03727
67 10D+2 -0.37169 -0.19137 -0.15000 0.31383 -0.01965
68 10D-2 -0.13778 0.58111 0.44984 0.15377 -0.37488
69 11D 0 -0.17490 -0.49202 0.72480 -0.12198 -0.02514
70 11D+1 0.60782 0.01424 0.02934 -0.27846 0.92243
71 11D-1 -0.25125 -0.12204 -0.18061 -0.19325 0.08884
72 11D+2 0.47755 0.09492 0.32267 -0.42591 -0.38722
73 11D-2 0.19611 -0.58062 -0.36359 -0.12762 0.41894
74 12D 0 0.04014 -0.06908 0.20646 0.20279 -0.00618
75 12D+1 -0.09708 0.24131 -0.04755 0.19788 0.22980
76 12D-1 -0.16387 -0.08941 0.04393 0.13866 -0.08550
77 12D+2 0.36899 -0.48453 0.23790 0.12755 -0.15856
78 12D-2 -0.00702 -0.13484 -0.19280 -0.06366 0.60237
79 13F 0 0.03993 -0.14569 -0.07269 0.04477 0.25624
80 13F+1 0.03026 -0.05779 0.06446 0.04716 0.26672
81 13F-1 -0.01544 -0.06555 -0.13483 -0.08096 -0.00429
82 13F+2 -0.24995 -0.01079 -0.14750 -0.18836 -0.40086
83 13F-2 0.08256 -0.02440 0.23080 0.12807 -0.17134
84 13F+3 0.19060 -0.22899 0.02168 0.38161 0.47655
85 13F-3 -0.15915 0.07950 -0.33025 -0.04448 0.10411
86 14F 0 0.03638 0.20702 0.18627 0.02655 0.04112
87 14F+1 0.14791 0.11686 -0.15639 -0.06127 -0.05652
88 14F-1 0.07678 -0.02464 0.19588 0.02537 0.06534
89 14F+2 0.16988 0.12256 0.19369 0.03573 -0.10304
90 14F-2 -0.01578 -0.16332 -0.18173 -0.11104 0.19529
91 14F+3 -0.14359 0.08589 -0.00996 -0.06847 -0.34913
92 14F-3 0.15825 0.05834 0.40650 0.01374 0.03150
93 3 H 1S -0.11464 -0.03841 -0.00131 0.08700 0.71491
94 2S -0.16571 -1.01441 -0.74660 0.69323 1.90391
95 3S -0.10284 -0.10175 -0.23154 0.16968 0.18234
96 4S 0.02089 -0.02945 0.02174 0.00008 0.01987
97 5PX 0.02002 0.09662 -0.04340 -0.18614 -0.61420
98 5PY 0.11681 -0.03928 0.14461 -0.12257 -0.25715
99 5PZ -0.00960 0.03532 -0.01636 -0.20891 -0.38158
100 6PX 0.39661 0.26949 0.09798 -0.03909 -0.17549
101 6PY 0.13439 -0.56417 -0.57672 -0.02716 -0.39392
102 6PZ -0.37620 -0.12586 0.58287 -0.19580 0.02735
103 7PX 0.20220 -0.01233 -0.01574 0.02561 -0.02626
104 7PY -0.03930 -0.15457 -0.25904 0.13239 -0.10082
105 7PZ -0.04844 -0.05298 0.17667 -0.04016 0.02078
106 8D 0 0.12208 -0.00373 -0.01169 0.08369 -0.08170
107 8D+1 0.10258 -0.04726 -0.02298 0.12419 0.01255
108 8D-1 -0.05591 0.17796 -0.04578 0.13248 0.06796
109 8D+2 0.13723 -0.15355 0.08017 0.03500 -0.04591
110 8D-2 -0.15037 0.12818 -0.07000 0.19125 0.11274
111 9D 0 0.17713 0.04127 -0.22455 0.00321 0.01276
112 9D+1 0.05694 0.09728 -0.14869 -0.03947 -0.21384
113 9D-1 0.02646 0.15758 0.09779 0.00581 -0.02034
114 9D+2 -0.17449 -0.10998 -0.04238 -0.13842 -0.03018
115 9D-2 -0.06528 0.18173 0.30955 -0.08399 0.04254
116 4 H 1S 0.11464 0.03841 0.00131 0.08700 0.71491
117 2S 0.16571 1.01441 0.74660 0.69323 1.90391
118 3S 0.10284 0.10175 0.23154 0.16968 0.18234
119 4S -0.02089 0.02945 -0.02174 0.00008 0.01987
120 5PX 0.02002 0.09662 -0.04340 0.18614 0.61420
121 5PY 0.11681 -0.03928 0.14461 0.12257 0.25715
122 5PZ 0.00960 -0.03532 0.01636 -0.20891 -0.38158
123 6PX 0.39661 0.26949 0.09798 0.03909 0.17549
124 6PY 0.13439 -0.56417 -0.57672 0.02716 0.39392
125 6PZ 0.37620 0.12586 -0.58287 -0.19580 0.02735
126 7PX 0.20220 -0.01233 -0.01574 -0.02561 0.02626
127 7PY -0.03930 -0.15457 -0.25904 -0.13239 0.10082
128 7PZ 0.04844 0.05298 -0.17667 -0.04016 0.02078
129 8D 0 -0.12208 0.00373 0.01169 0.08369 -0.08170
130 8D+1 0.10258 -0.04726 -0.02298 -0.12419 -0.01255
131 8D-1 -0.05591 0.17796 -0.04578 -0.13248 -0.06796
132 8D+2 -0.13723 0.15355 -0.08017 0.03500 -0.04591
133 8D-2 0.15037 -0.12818 0.07000 0.19125 0.11274
134 9D 0 -0.17713 -0.04127 0.22455 0.00321 0.01276
135 9D+1 0.05694 0.09728 -0.14869 0.03947 0.21384
136 9D-1 0.02646 0.15758 0.09779 -0.00581 0.02034
137 9D+2 0.17449 0.10998 0.04238 -0.13842 -0.03018
138 9D-2 0.06528 -0.18173 -0.30955 -0.08399 0.04254
131 132 133 134 135
V V V V V
Eigenvalues -- 7.58444 7.82775 8.01719 8.15772 8.46442
1 1 O 1S 0.02528 -0.09692 -0.00023 -0.18618 -0.04419
2 2S 0.22877 -0.31934 -0.16244 -0.30268 -0.58401
3 3S 0.08531 -0.01603 -0.15826 0.31157 -0.38742
4 4S -0.35473 5.12406 2.43830 6.28916 6.03586
5 5S -0.07931 1.72659 0.42780 2.19377 1.57765
6 6PX 0.19107 -0.35435 -0.05470 -0.09949 0.03995
7 6PY 0.05767 -0.16599 -0.10841 -0.00465 0.62791
8 6PZ 0.15644 -0.12898 -0.15418 -0.14926 0.05084
9 7PX -0.42564 1.27043 0.31162 1.02506 -0.12900
10 7PY -0.28460 0.50348 0.48314 0.12624 -1.53710
11 7PZ -0.28922 0.64975 0.44983 0.89264 -0.15016
12 8PX -1.09694 1.51794 0.73482 0.54645 -0.82001
13 8PY -0.51956 -0.94277 0.58489 -3.83734 -4.88019
14 8PZ -1.09521 1.20300 0.59153 0.82959 -0.24289
15 9PX -0.08315 0.03115 0.12372 -0.03606 -0.16711
16 9PY -0.00663 -0.29971 0.10042 -0.62916 -0.54609
17 9PZ 0.05787 0.09070 0.00884 -0.06595 -0.07689
18 10D 0 -0.17056 0.00096 0.17417 0.00507 0.24274
19 10D+1 0.20349 -0.01853 -0.15407 0.50602 0.06806
20 10D-1 -0.51713 -0.57723 -0.15363 0.38804 -0.04406
21 10D+2 0.44517 0.03263 0.05140 0.37533 0.52135
22 10D-2 0.10066 -0.14722 -0.82991 0.28074 -0.06137
23 11D 0 0.18198 -0.00163 -0.24811 -0.08688 -0.90685
24 11D+1 -0.44668 0.79328 0.43976 0.09231 -0.22163
25 11D-1 0.61000 1.03289 0.31327 -0.57851 0.15311
26 11D+2 -0.85845 0.49297 0.19920 0.06072 -1.84752
27 11D-2 -0.14368 0.43171 1.54793 -0.17766 0.20538
28 12D 0 -0.16457 -0.23222 -0.01624 -0.49813 -0.55040
29 12D+1 -0.28827 0.45524 0.25959 0.19744 -0.20883
30 12D-1 0.33508 -0.10241 0.19184 -0.40681 -0.16796
31 12D+2 -0.51003 -0.01310 0.19380 -0.74809 -1.07726
32 12D-2 0.26559 0.10729 0.28580 -0.34287 0.01819
33 13F 0 0.18520 -0.08988 -0.17273 -0.20872 0.03010
34 13F+1 -0.00029 0.12570 0.05828 0.13090 -0.03071
35 13F-1 -0.10517 -0.04220 0.00879 -0.10680 0.43953
36 13F+2 -0.21443 0.54684 0.03361 0.32563 -0.06340
37 13F-2 -0.25025 0.28922 0.19970 0.16410 0.06396
38 13F+3 -0.08870 0.05680 0.21546 0.31537 -0.11040
39 13F-3 -0.35331 0.15733 0.11363 -0.07507 0.64069
40 14F 0 0.22955 0.07704 -0.00381 -0.01278 0.00327
41 14F+1 -0.00219 0.08804 0.10388 -0.07228 -0.03054
42 14F-1 0.12763 0.11302 0.08676 0.06904 0.17592
43 14F+2 0.08563 0.25468 0.11774 -0.36887 -0.12461
44 14F-2 0.15192 0.06897 0.19396 -0.32402 0.04732
45 14F+3 -0.12943 0.11209 0.45498 -0.18109 -0.05790
46 14F-3 0.36729 0.04826 0.30533 -0.07910 0.25638
47 2 O 1S -0.02528 0.09692 -0.00023 0.18618 0.04419
48 2S -0.22877 0.31934 -0.16244 0.30268 0.58401
49 3S -0.08531 0.01603 -0.15826 -0.31157 0.38742
50 4S 0.35473 -5.12406 2.43830 -6.28916 -6.03586
51 5S 0.07931 -1.72659 0.42780 -2.19377 -1.57765
52 6PX 0.19107 -0.35435 0.05470 -0.09949 0.03995
53 6PY 0.05767 -0.16599 0.10841 -0.00465 0.62791
54 6PZ -0.15644 0.12898 -0.15418 0.14926 -0.05084
55 7PX -0.42564 1.27043 -0.31162 1.02506 -0.12900
56 7PY -0.28460 0.50348 -0.48314 0.12624 -1.53710
57 7PZ 0.28922 -0.64975 0.44983 -0.89264 0.15016
58 8PX -1.09694 1.51794 -0.73482 0.54645 -0.82001
59 8PY -0.51956 -0.94277 -0.58489 -3.83734 -4.88019
60 8PZ 1.09521 -1.20300 0.59153 -0.82959 0.24289
61 9PX -0.08315 0.03115 -0.12372 -0.03606 -0.16711
62 9PY -0.00663 -0.29971 -0.10042 -0.62916 -0.54609
63 9PZ -0.05787 -0.09070 0.00884 0.06595 0.07689
64 10D 0 0.17056 -0.00096 0.17417 -0.00507 -0.24274
65 10D+1 0.20349 -0.01853 0.15407 0.50602 0.06806
66 10D-1 -0.51713 -0.57723 0.15363 0.38804 -0.04406
67 10D+2 -0.44517 -0.03263 0.05140 -0.37533 -0.52135
68 10D-2 -0.10066 0.14722 -0.82991 -0.28074 0.06137
69 11D 0 -0.18198 0.00163 -0.24811 0.08688 0.90685
70 11D+1 -0.44668 0.79328 -0.43976 0.09231 -0.22163
71 11D-1 0.61000 1.03289 -0.31327 -0.57851 0.15311
72 11D+2 0.85845 -0.49297 0.19920 -0.06072 1.84752
73 11D-2 0.14368 -0.43171 1.54793 0.17766 -0.20538
74 12D 0 0.16457 0.23222 -0.01624 0.49813 0.55040
75 12D+1 -0.28827 0.45524 -0.25959 0.19744 -0.20883
76 12D-1 0.33508 -0.10241 -0.19184 -0.40681 -0.16796
77 12D+2 0.51003 0.01310 0.19380 0.74809 1.07726
78 12D-2 -0.26559 -0.10729 0.28580 0.34287 -0.01819
79 13F 0 -0.18520 0.08988 -0.17273 0.20872 -0.03010
80 13F+1 -0.00029 0.12570 -0.05828 0.13090 -0.03071
81 13F-1 -0.10517 -0.04220 -0.00879 -0.10680 0.43953
82 13F+2 0.21443 -0.54684 0.03361 -0.32563 0.06340
83 13F-2 0.25025 -0.28922 0.19970 -0.16410 -0.06396
84 13F+3 -0.08870 0.05680 -0.21546 0.31537 -0.11040
85 13F-3 -0.35331 0.15733 -0.11363 -0.07507 0.64069
86 14F 0 -0.22955 -0.07704 -0.00381 0.01278 -0.00327
87 14F+1 -0.00219 0.08804 -0.10388 -0.07228 -0.03054
88 14F-1 0.12763 0.11302 -0.08676 0.06904 0.17592
89 14F+2 -0.08563 -0.25468 0.11774 0.36887 0.12461
90 14F-2 -0.15192 -0.06897 0.19396 0.32402 -0.04732
91 14F+3 -0.12943 0.11209 -0.45498 -0.18109 -0.05790
92 14F-3 0.36729 0.04826 -0.30533 -0.07910 0.25638
93 3 H 1S 0.48995 -0.77998 -0.53199 0.12639 0.17801
94 2S 1.58629 -3.76306 -2.24593 -2.54259 0.89063
95 3S 0.43007 -0.53635 -0.67299 0.33560 1.51735
96 4S 0.05096 0.02966 -0.03566 0.12424 0.18231
97 5PX -0.30498 0.72711 0.28632 0.52218 -0.05576
98 5PY -0.09290 0.03679 -0.19673 0.21042 -0.18162
99 5PZ -0.29960 0.44217 0.23288 0.35215 -0.03920
100 6PX 0.14012 0.96066 0.56867 0.94837 -0.12842
101 6PY -0.61036 0.13300 -0.38263 0.98282 -0.37239
102 6PZ -0.16856 0.49714 0.52987 0.69416 -0.12556
103 7PX 0.00406 0.07123 0.18290 -0.17065 -0.39077
104 7PY -0.22328 -0.07146 -0.12683 0.07815 -0.25104
105 7PZ -0.09750 0.05864 0.15094 -0.06332 -0.22661
106 8D 0 0.06372 0.01752 -0.11920 0.07851 0.02199
107 8D+1 -0.03655 -0.14283 -0.03798 -0.46784 -0.06856
108 8D-1 -0.02503 -0.01612 0.15979 -0.21672 0.15576
109 8D+2 -0.13703 -0.23202 -0.11390 -0.19720 -0.04596
110 8D-2 -0.02147 0.05535 0.18076 -0.36785 0.21482
111 9D 0 0.11239 0.00023 -0.08960 -0.01069 -0.07336
112 9D+1 -0.11520 0.06649 -0.03903 -0.06767 -0.01889
113 9D-1 0.14595 0.06948 0.05974 -0.11642 0.06702
114 9D+2 -0.15064 -0.04470 -0.06558 0.00384 -0.15146
115 9D-2 0.05820 0.09145 0.12744 -0.07041 0.10701
116 4 H 1S -0.48995 0.77998 -0.53199 -0.12639 -0.17801
117 2S -1.58629 3.76306 -2.24593 2.54259 -0.89063
118 3S -0.43007 0.53635 -0.67299 -0.33560 -1.51735
119 4S -0.05096 -0.02966 -0.03566 -0.12424 -0.18231
120 5PX -0.30498 0.72711 -0.28632 0.52218 -0.05576
121 5PY -0.09290 0.03679 0.19673 0.21042 -0.18162
122 5PZ 0.29960 -0.44217 0.23288 -0.35215 0.03920
123 6PX 0.14012 0.96066 -0.56867 0.94837 -0.12842
124 6PY -0.61036 0.13300 0.38263 0.98282 -0.37239
125 6PZ 0.16856 -0.49714 0.52987 -0.69416 0.12556
126 7PX 0.00406 0.07123 -0.18290 -0.17065 -0.39077
127 7PY -0.22328 -0.07146 0.12683 0.07815 -0.25104
128 7PZ 0.09750 -0.05864 0.15094 0.06332 0.22661
129 8D 0 -0.06372 -0.01752 -0.11920 -0.07851 -0.02199
130 8D+1 -0.03655 -0.14283 0.03798 -0.46784 -0.06856
131 8D-1 -0.02503 -0.01612 -0.15979 -0.21672 0.15576
132 8D+2 0.13703 0.23202 -0.11390 0.19720 0.04596
133 8D-2 0.02147 -0.05535 0.18076 0.36785 -0.21482
134 9D 0 -0.11239 -0.00023 -0.08960 0.01069 0.07336
135 9D+1 -0.11520 0.06649 0.03903 -0.06767 -0.01889
136 9D-1 0.14595 0.06948 -0.05974 -0.11642 0.06702
137 9D+2 0.15064 0.04470 -0.06558 -0.00384 0.15146
138 9D-2 -0.05820 -0.09145 0.12744 0.07041 -0.10701
136 137 138
V V V
Eigenvalues -- 8.54407 14.28124 15.36434
1 1 O 1S 0.07511 1.21727 1.31092
2 2S 0.07382 4.66409 5.19564
3 3S -0.18572 -1.88466 -1.76778
4 4S -1.97051 1.67306 -7.30032
5 5S -0.45280 -0.16137 -3.91288
6 6PX 0.09106 -0.18975 -0.14196
7 6PY 0.11895 0.03947 -0.10725
8 6PZ 0.03363 -0.14884 -0.10736
9 7PX -1.05985 1.62096 1.47082
10 7PY -1.01891 -0.44701 0.59939
11 7PZ -0.59952 1.13815 1.06172
12 8PX -0.28670 0.74053 0.93908
13 8PY 0.45709 0.90115 7.71123
14 8PZ -0.29250 0.18634 0.31901
15 9PX 0.01963 -0.12673 0.21373
16 9PY 0.02104 0.09162 1.31098
17 9PZ -0.01667 -0.07067 0.05536
18 10D 0 -0.26641 -0.10997 -0.07258
19 10D+1 -0.47589 0.19197 0.18736
20 10D-1 -0.05881 0.05826 0.03151
21 10D+2 -0.76744 -0.04372 0.04149
22 10D-2 -0.06891 0.05420 0.07228
23 11D 0 0.26168 0.05129 0.29002
24 11D+1 0.10450 0.50574 0.45921
25 11D-1 -0.16053 0.05240 0.10261
26 11D+2 0.41376 0.52701 0.86857
27 11D-2 -0.14799 0.13640 0.16270
28 12D 0 0.23827 0.46338 1.07518
29 12D+1 0.04926 -0.15710 -0.10015
30 12D-1 -0.02017 -0.09592 0.16850
31 12D+2 0.44533 0.56936 1.76484
32 12D-2 -0.11188 -0.42229 0.01309
33 13F 0 0.07936 -0.16579 -0.14893
34 13F+1 -0.04419 0.10152 0.10241
35 13F-1 0.05574 0.10138 0.04835
36 13F+2 -0.16910 0.27738 0.23686
37 13F-2 -0.06859 0.12438 0.07370
38 13F+3 -0.08237 0.15581 0.16523
39 13F-3 -0.00176 0.19222 0.10091
40 14F 0 -0.03004 0.12736 0.13806
41 14F+1 0.10811 -0.05634 -0.10746
42 14F-1 -0.29088 -0.38788 -0.23804
43 14F+2 0.26725 -0.14722 -0.20499
44 14F-2 -0.18829 -0.19681 -0.03843
45 14F+3 0.25074 -0.05947 -0.17860
46 14F-3 -0.36566 -0.55875 -0.27124
47 2 O 1S 0.07511 1.21727 -1.31092
48 2S 0.07382 4.66409 -5.19564
49 3S -0.18572 -1.88466 1.76778
50 4S -1.97051 1.67306 7.30032
51 5S -0.45280 -0.16137 3.91288
52 6PX -0.09106 0.18975 -0.14196
53 6PY -0.11895 -0.03947 -0.10725
54 6PZ 0.03363 -0.14884 0.10736
55 7PX 1.05985 -1.62096 1.47082
56 7PY 1.01891 0.44701 0.59939
57 7PZ -0.59952 1.13815 -1.06172
58 8PX 0.28670 -0.74053 0.93908
59 8PY -0.45709 -0.90115 7.71123
60 8PZ -0.29250 0.18634 -0.31901
61 9PX -0.01963 0.12673 0.21373
62 9PY -0.02104 -0.09162 1.31098
63 9PZ -0.01667 -0.07067 -0.05536
64 10D 0 -0.26641 -0.10997 0.07258
65 10D+1 0.47589 -0.19197 0.18736
66 10D-1 0.05881 -0.05826 0.03151
67 10D+2 -0.76744 -0.04372 -0.04149
68 10D-2 -0.06891 0.05420 -0.07228
69 11D 0 0.26168 0.05129 -0.29002
70 11D+1 -0.10450 -0.50574 0.45921
71 11D-1 0.16053 -0.05240 0.10261
72 11D+2 0.41376 0.52701 -0.86857
73 11D-2 -0.14799 0.13640 -0.16270
74 12D 0 0.23827 0.46338 -1.07518
75 12D+1 -0.04926 0.15710 -0.10015
76 12D-1 0.02017 0.09592 0.16850
77 12D+2 0.44533 0.56936 -1.76484
78 12D-2 -0.11188 -0.42229 -0.01309
79 13F 0 0.07936 -0.16579 0.14893
80 13F+1 0.04419 -0.10152 0.10241
81 13F-1 -0.05574 -0.10138 0.04835
82 13F+2 -0.16910 0.27738 -0.23686
83 13F-2 -0.06859 0.12438 -0.07370
84 13F+3 0.08237 -0.15581 0.16523
85 13F-3 0.00176 -0.19222 0.10091
86 14F 0 -0.03004 0.12736 -0.13806
87 14F+1 -0.10811 0.05634 -0.10746
88 14F-1 0.29088 0.38788 -0.23804
89 14F+2 0.26725 -0.14722 0.20499
90 14F-2 -0.18829 -0.19681 0.03843
91 14F+3 -0.25074 0.05947 -0.17860
92 14F-3 0.36566 0.55875 -0.27124
93 3 H 1S -0.28747 -0.08775 0.10464
94 2S 2.23649 -2.97572 -3.31538
95 3S 0.63482 -0.33883 -2.57463
96 4S 0.04150 -0.01810 -0.41507
97 5PX -0.33924 0.56412 0.52705
98 5PY 0.13940 0.25716 0.11637
99 5PZ -0.26065 0.38621 0.34002
100 6PX -1.31981 1.79241 1.89169
101 6PY -0.00676 0.52966 0.25208
102 6PZ -0.83231 1.18337 1.34369
103 7PX -0.22654 0.37197 0.90217
104 7PY -0.02722 0.09346 0.35528
105 7PZ -0.14549 0.22325 0.59485
106 8D 0 -0.06824 0.02243 0.04992
107 8D+1 0.55055 -0.59465 -0.65365
108 8D-1 0.03627 -0.16275 -0.16039
109 8D+2 0.32856 -0.44566 -0.43252
110 8D-2 0.03063 -0.26970 -0.22621
111 9D 0 -0.04877 -0.03569 0.04875
112 9D+1 0.19285 -0.42374 -0.38542
113 9D-1 -0.03470 -0.11001 -0.10396
114 9D+2 0.10325 -0.41070 -0.19921
115 9D-2 -0.03325 -0.21088 -0.13928
116 4 H 1S -0.28747 -0.08775 -0.10464
117 2S 2.23649 -2.97572 3.31538
118 3S 0.63482 -0.33883 2.57463
119 4S 0.04150 -0.01810 0.41507
120 5PX 0.33924 -0.56412 0.52705
121 5PY -0.13940 -0.25716 0.11637
122 5PZ -0.26065 0.38621 -0.34002
123 6PX 1.31981 -1.79241 1.89169
124 6PY 0.00676 -0.52966 0.25208
125 6PZ -0.83231 1.18337 -1.34369
126 7PX 0.22654 -0.37197 0.90217
127 7PY 0.02722 -0.09346 0.35528
128 7PZ -0.14549 0.22325 -0.59485
129 8D 0 -0.06824 0.02243 -0.04992
130 8D+1 -0.55055 0.59465 -0.65365
131 8D-1 -0.03627 0.16275 -0.16039
132 8D+2 0.32856 -0.44566 0.43252
133 8D-2 0.03063 -0.26970 0.22621
134 9D 0 -0.04877 -0.03569 -0.04875
135 9D+1 -0.19285 0.42374 -0.38542
136 9D-1 0.03470 0.11001 -0.10396
137 9D+2 0.10325 -0.41070 0.19921
138 9D-2 -0.03325 -0.21088 0.13928
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.00032
2 2S -0.12294 0.28266
3 3S 0.01049 0.07883 0.02414
4 4S -0.08478 0.21374 0.06103 0.20406
5 5S -0.01127 0.02615 0.00762 0.03234 0.00707
6 6PX 0.00884 -0.02210 -0.00699 -0.06242 -0.01629
7 6PY -0.01075 0.02475 0.00818 0.04152 0.00984
8 6PZ 0.00666 -0.01722 -0.00544 -0.04774 -0.01126
9 7PX 0.00714 -0.02412 -0.00785 -0.07391 -0.01965
10 7PY -0.00894 0.02805 0.00967 0.05163 0.01262
11 7PZ 0.00535 -0.01895 -0.00615 -0.05673 -0.01353
12 8PX 0.00671 -0.02005 -0.00620 -0.04303 -0.01133
13 8PY -0.00684 0.01668 0.00565 0.02857 0.00705
14 8PZ 0.00447 -0.01357 -0.00426 -0.03289 -0.00835
15 9PX 0.00027 -0.00081 -0.00028 -0.00284 -0.00083
16 9PY -0.00075 0.00222 0.00070 0.00265 0.00049
17 9PZ 0.00032 -0.00088 -0.00030 -0.00303 -0.00105
18 10D 0 -0.00001 0.00015 0.00007 0.00057 0.00017
19 10D+1 -0.00017 0.00038 0.00008 -0.00127 -0.00044
20 10D-1 -0.00016 0.00041 0.00012 0.00043 -0.00002
21 10D+2 -0.00019 0.00070 0.00023 0.00023 -0.00003
22 10D-2 -0.00024 0.00062 0.00019 0.00071 0.00009
23 11D 0 0.00078 -0.00077 -0.00012 0.00037 0.00026
24 11D+1 -0.00116 0.00160 0.00039 -0.00153 -0.00073
25 11D-1 -0.00056 0.00128 0.00038 0.00174 -0.00005
26 11D+2 0.00009 0.00084 0.00036 0.00069 0.00007
27 11D-2 -0.00110 0.00234 0.00069 0.00336 0.00049
28 12D 0 -0.00008 -0.00033 -0.00007 -0.00067 -0.00014
29 12D+1 0.00018 -0.00067 -0.00016 0.00025 0.00009
30 12D-1 -0.00009 -0.00007 0.00000 0.00043 0.00016
31 12D+2 -0.00043 0.00017 0.00012 0.00094 0.00020
32 12D-2 -0.00047 0.00121 0.00035 0.00158 0.00039
33 13F 0 0.00007 -0.00010 -0.00002 0.00037 0.00009
34 13F+1 -0.00006 0.00013 0.00003 -0.00002 -0.00002
35 13F-1 -0.00014 0.00020 0.00003 -0.00020 -0.00009
36 13F+2 -0.00016 0.00037 0.00010 0.00000 -0.00010
37 13F-2 -0.00011 0.00031 0.00009 0.00023 0.00003
38 13F+3 -0.00013 0.00032 0.00009 0.00036 0.00004
39 13F-3 -0.00025 0.00046 0.00010 -0.00010 -0.00009
40 14F 0 0.00012 -0.00018 -0.00004 0.00010 -0.00001
41 14F+1 -0.00008 0.00012 0.00004 0.00021 0.00003
42 14F-1 -0.00029 0.00059 0.00014 0.00037 0.00000
43 14F+2 -0.00017 0.00021 0.00006 0.00016 -0.00008
44 14F-2 -0.00028 0.00056 0.00016 0.00056 0.00005
45 14F+3 -0.00011 0.00019 0.00006 0.00041 0.00003
46 14F-3 -0.00041 0.00065 0.00015 0.00036 -0.00002
47 2 O 1S -0.00142 0.00421 0.00158 0.01229 0.00304
48 2S 0.00421 -0.01296 -0.00502 -0.02992 -0.00372
49 3S 0.00158 -0.00502 -0.00178 -0.00898 -0.00097
50 4S 0.01229 -0.02992 -0.00898 -0.04045 -0.00661
51 5S 0.00304 -0.00372 -0.00097 -0.00661 -0.00130
52 6PX -0.00092 0.00275 0.00102 -0.00412 0.00286
53 6PY -0.00656 0.01477 0.00304 -0.00644 -0.00503
54 6PZ -0.00107 0.00273 0.00096 0.00797 0.01168
55 7PX -0.00120 0.00351 0.00131 -0.00462 0.00384
56 7PY -0.00783 0.01915 0.00393 -0.00941 -0.00679
57 7PZ -0.00132 0.00311 0.00111 0.00927 0.01455
58 8PX -0.00121 0.00364 0.00127 0.00235 0.00531
59 8PY 0.00330 -0.00756 -0.00309 -0.02585 -0.00735
60 8PZ -0.00187 0.00550 0.00181 0.01115 0.01100
61 9PX -0.00051 0.00136 0.00043 0.00213 0.00098
62 9PY 0.00130 -0.00244 -0.00076 -0.00485 -0.00112
63 9PZ -0.00048 0.00155 0.00048 0.00297 0.00158
64 10D 0 0.00042 -0.00094 -0.00024 -0.00036 0.00015
65 10D+1 -0.00004 0.00013 0.00004 -0.00018 -0.00018
66 10D-1 0.00001 -0.00005 -0.00003 -0.00051 -0.00010
67 10D+2 0.00080 -0.00184 -0.00048 -0.00071 0.00005
68 10D-2 0.00014 -0.00040 -0.00011 -0.00060 -0.00007
69 11D 0 0.00062 -0.00239 -0.00061 -0.00036 0.00054
70 11D+1 -0.00014 0.00034 0.00010 -0.00020 -0.00032
71 11D-1 0.00009 -0.00044 -0.00017 -0.00182 -0.00031
72 11D+2 0.00134 -0.00491 -0.00130 -0.00128 0.00028
73 11D-2 0.00059 -0.00155 -0.00044 -0.00252 -0.00044
74 12D 0 -0.00055 0.00073 0.00026 0.00243 0.00081
75 12D+1 0.00010 -0.00018 -0.00008 -0.00058 0.00003
76 12D-1 0.00032 -0.00069 -0.00022 -0.00133 -0.00011
77 12D+2 -0.00098 0.00161 0.00055 0.00391 0.00090
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132 8D+2 0.00084 0.00130 0.00021 -0.00001 0.00009
133 8D-2 0.00028 0.00056 0.00011 0.00000 0.00003
134 9D 0 -0.00004 -0.00015 -0.00015 -0.00002 -0.00004
135 9D+1 -0.00028 -0.00047 -0.00008 0.00001 0.00000
136 9D-1 0.00002 -0.00014 -0.00006 0.00000 0.00000
137 9D+2 0.00021 0.00047 0.00001 -0.00001 0.00004
138 9D-2 -0.00003 0.00015 0.00007 0.00000 -0.00001
121 122 123 124 125
121 5PY 0.00007
122 5PZ -0.00004 0.00021
123 6PX 0.00017 -0.00021 0.00178
124 6PY 0.00016 -0.00004 0.00039 0.00042
125 6PZ -0.00011 0.00045 -0.00053 -0.00024 0.00114
126 7PX -0.00003 0.00019 -0.00001 -0.00003 0.00039
127 7PY 0.00000 0.00006 -0.00017 -0.00001 0.00010
128 7PZ 0.00002 0.00003 0.00032 0.00003 0.00014
129 8D 0 -0.00001 -0.00003 -0.00010 -0.00002 -0.00007
130 8D+1 -0.00002 0.00009 -0.00020 -0.00004 0.00020
131 8D-1 -0.00002 0.00002 -0.00004 -0.00004 0.00005
132 8D+2 0.00001 -0.00003 0.00020 0.00001 -0.00005
133 8D-2 0.00003 -0.00001 0.00008 0.00007 -0.00003
134 9D 0 0.00001 -0.00005 -0.00011 0.00002 -0.00014
135 9D+1 0.00000 0.00004 -0.00001 -0.00001 0.00012
136 9D-1 -0.00003 -0.00001 -0.00003 -0.00008 0.00000
137 9D+2 0.00002 0.00001 0.00012 0.00005 0.00002
138 9D-2 0.00004 0.00000 0.00002 0.00010 -0.00003
126 127 128 129 130
126 7PX 0.00021
127 7PY 0.00005 0.00004
128 7PZ 0.00004 -0.00003 0.00017
129 8D 0 -0.00004 0.00000 -0.00004 0.00002
130 8D+1 0.00006 0.00003 -0.00001 0.00000 0.00004
131 8D-1 0.00001 0.00000 0.00000 0.00000 0.00001
132 8D+2 0.00000 -0.00002 0.00004 -0.00001 -0.00003
133 8D-2 0.00000 0.00000 0.00001 0.00000 -0.00001
134 9D 0 -0.00007 0.00000 -0.00006 0.00002 -0.00001
135 9D+1 0.00004 0.00001 0.00003 -0.00001 0.00002
136 9D-1 -0.00001 -0.00001 0.00000 0.00000 0.00000
137 9D+2 0.00002 -0.00001 0.00003 -0.00001 0.00000
138 9D-2 0.00000 0.00001 -0.00001 0.00000 0.00000
131 132 133 134 135
131 8D-1 0.00001
132 8D+2 0.00000 0.00003
133 8D-2 -0.00001 0.00000 0.00001
134 9D 0 -0.00001 -0.00002 0.00000 0.00004
135 9D+1 0.00000 0.00000 0.00000 -0.00002 0.00002
136 9D-1 0.00001 0.00000 -0.00001 0.00000 0.00000
137 9D+2 0.00000 0.00001 0.00001 -0.00001 0.00001
138 9D-2 -0.00001 -0.00001 0.00002 0.00001 0.00000
136 137 138
136 9D-1 0.00002
137 9D+2 -0.00001 0.00002
138 9D-2 -0.00002 0.00001 0.00003
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.00032
2 2S -0.12294 0.28266
3 3S 0.01049 0.07883 0.02414
4 4S -0.08478 0.21374 0.06103 0.20406
5 5S -0.01127 0.02615 0.00762 0.03234 0.00707
6 6PX 0.00884 -0.02210 -0.00699 -0.06242 -0.01629
7 6PY -0.01075 0.02475 0.00818 0.04152 0.00984
8 6PZ 0.00666 -0.01722 -0.00544 -0.04774 -0.01126
9 7PX 0.00714 -0.02412 -0.00785 -0.07391 -0.01965
10 7PY -0.00894 0.02805 0.00967 0.05163 0.01262
11 7PZ 0.00535 -0.01895 -0.00615 -0.05673 -0.01353
12 8PX 0.00671 -0.02005 -0.00620 -0.04303 -0.01133
13 8PY -0.00684 0.01668 0.00565 0.02857 0.00705
14 8PZ 0.00447 -0.01357 -0.00426 -0.03289 -0.00835
15 9PX 0.00027 -0.00081 -0.00028 -0.00284 -0.00083
16 9PY -0.00075 0.00222 0.00070 0.00265 0.00049
17 9PZ 0.00032 -0.00088 -0.00030 -0.00303 -0.00105
18 10D 0 -0.00001 0.00015 0.00007 0.00057 0.00017
19 10D+1 -0.00017 0.00038 0.00008 -0.00127 -0.00044
20 10D-1 -0.00016 0.00041 0.00012 0.00043 -0.00002
21 10D+2 -0.00019 0.00070 0.00023 0.00023 -0.00003
22 10D-2 -0.00024 0.00062 0.00019 0.00071 0.00009
23 11D 0 0.00078 -0.00077 -0.00012 0.00037 0.00026
24 11D+1 -0.00116 0.00160 0.00039 -0.00153 -0.00073
25 11D-1 -0.00056 0.00128 0.00038 0.00174 -0.00005
26 11D+2 0.00009 0.00084 0.00036 0.00069 0.00007
27 11D-2 -0.00110 0.00234 0.00069 0.00336 0.00049
28 12D 0 -0.00008 -0.00033 -0.00007 -0.00067 -0.00014
29 12D+1 0.00018 -0.00067 -0.00016 0.00025 0.00009
30 12D-1 -0.00009 -0.00007 0.00000 0.00043 0.00016
31 12D+2 -0.00043 0.00017 0.00012 0.00094 0.00020
32 12D-2 -0.00047 0.00121 0.00035 0.00158 0.00039
33 13F 0 0.00007 -0.00010 -0.00002 0.00037 0.00009
34 13F+1 -0.00006 0.00013 0.00003 -0.00002 -0.00002
35 13F-1 -0.00014 0.00020 0.00003 -0.00020 -0.00009
36 13F+2 -0.00016 0.00037 0.00010 0.00000 -0.00010
37 13F-2 -0.00011 0.00031 0.00009 0.00023 0.00003
38 13F+3 -0.00013 0.00032 0.00009 0.00036 0.00004
39 13F-3 -0.00025 0.00046 0.00010 -0.00010 -0.00009
40 14F 0 0.00012 -0.00018 -0.00004 0.00010 -0.00001
41 14F+1 -0.00008 0.00012 0.00004 0.00021 0.00003
42 14F-1 -0.00029 0.00059 0.00014 0.00037 0.00000
43 14F+2 -0.00017 0.00021 0.00006 0.00016 -0.00008
44 14F-2 -0.00028 0.00056 0.00016 0.00056 0.00005
45 14F+3 -0.00011 0.00019 0.00006 0.00041 0.00003
46 14F-3 -0.00041 0.00065 0.00015 0.00036 -0.00002
47 2 O 1S -0.00142 0.00421 0.00158 0.01229 0.00304
48 2S 0.00421 -0.01296 -0.00502 -0.02992 -0.00372
49 3S 0.00158 -0.00502 -0.00178 -0.00898 -0.00097
50 4S 0.01229 -0.02992 -0.00898 -0.04045 -0.00661
51 5S 0.00304 -0.00372 -0.00097 -0.00661 -0.00130
52 6PX -0.00092 0.00275 0.00102 -0.00412 0.00286
53 6PY -0.00656 0.01477 0.00304 -0.00644 -0.00503
54 6PZ -0.00107 0.00273 0.00096 0.00797 0.01168
55 7PX -0.00120 0.00351 0.00131 -0.00462 0.00384
56 7PY -0.00783 0.01915 0.00393 -0.00941 -0.00679
57 7PZ -0.00132 0.00311 0.00111 0.00927 0.01455
58 8PX -0.00121 0.00364 0.00127 0.00235 0.00531
59 8PY 0.00330 -0.00756 -0.00309 -0.02585 -0.00735
60 8PZ -0.00187 0.00550 0.00181 0.01115 0.01100
61 9PX -0.00051 0.00136 0.00043 0.00213 0.00098
62 9PY 0.00130 -0.00244 -0.00076 -0.00485 -0.00112
63 9PZ -0.00048 0.00155 0.00048 0.00297 0.00158
64 10D 0 0.00042 -0.00094 -0.00024 -0.00036 0.00015
65 10D+1 -0.00004 0.00013 0.00004 -0.00018 -0.00018
66 10D-1 0.00001 -0.00005 -0.00003 -0.00051 -0.00010
67 10D+2 0.00080 -0.00184 -0.00048 -0.00071 0.00005
68 10D-2 0.00014 -0.00040 -0.00011 -0.00060 -0.00007
69 11D 0 0.00062 -0.00239 -0.00061 -0.00036 0.00054
70 11D+1 -0.00014 0.00034 0.00010 -0.00020 -0.00032
71 11D-1 0.00009 -0.00044 -0.00017 -0.00182 -0.00031
72 11D+2 0.00134 -0.00491 -0.00130 -0.00128 0.00028
73 11D-2 0.00059 -0.00155 -0.00044 -0.00252 -0.00044
74 12D 0 -0.00055 0.00073 0.00026 0.00243 0.00081
75 12D+1 0.00010 -0.00018 -0.00008 -0.00058 0.00003
76 12D-1 0.00032 -0.00069 -0.00022 -0.00133 -0.00011
77 12D+2 -0.00098 0.00161 0.00055 0.00391 0.00090
78 12D-2 -0.00013 0.00092 0.00027 0.00073 0.00030
79 13F 0 -0.00001 0.00010 0.00003 0.00014 -0.00002
80 13F+1 0.00000 0.00001 0.00000 0.00006 -0.00007
81 13F-1 0.00018 -0.00063 -0.00017 -0.00024 0.00000
82 13F+2 -0.00001 0.00002 0.00000 0.00015 -0.00001
83 13F-2 0.00005 -0.00014 -0.00004 -0.00005 0.00003
84 13F+3 -0.00005 0.00016 0.00005 0.00046 0.00010
85 13F-3 0.00021 -0.00073 -0.00019 -0.00029 0.00002
86 14F 0 -0.00002 -0.00010 -0.00003 0.00009 -0.00002
87 14F+1 -0.00006 0.00018 0.00005 0.00018 0.00000
88 14F-1 -0.00001 -0.00057 -0.00015 -0.00011 0.00008
89 14F+2 0.00000 -0.00005 -0.00001 0.00032 0.00004
90 14F-2 -0.00001 0.00016 0.00005 0.00026 0.00008
91 14F+3 -0.00019 0.00053 0.00015 0.00068 0.00009
92 14F-3 -0.00008 -0.00063 -0.00017 0.00006 0.00013
93 3 H 1S -0.01167 0.02783 0.00740 -0.00833 -0.00637
94 2S -0.00061 0.00238 -0.00010 -0.04996 -0.01525
95 3S 0.00862 -0.02210 -0.00640 -0.02569 -0.00572
96 4S 0.00052 -0.00130 -0.00037 -0.00056 -0.00008
97 5PX 0.00171 -0.00449 -0.00123 -0.00089 0.00030
98 5PY 0.00008 -0.00033 -0.00005 0.00120 0.00041
99 5PZ 0.00116 -0.00307 -0.00085 -0.00080 0.00018
100 6PX -0.00079 0.00026 0.00014 0.00709 0.00191
101 6PY -0.00055 0.00186 0.00065 0.00487 0.00114
102 6PZ -0.00049 -0.00004 0.00003 0.00419 0.00123
103 7PX -0.00175 0.00392 0.00108 0.00203 0.00010
104 7PY -0.00035 0.00137 0.00040 0.00047 0.00005
105 7PZ -0.00112 0.00245 0.00067 0.00096 -0.00007
106 8D 0 -0.00003 0.00006 0.00002 0.00023 0.00005
107 8D+1 -0.00030 0.00054 0.00014 -0.00057 -0.00024
108 8D-1 -0.00001 -0.00001 -0.00002 -0.00042 -0.00013
109 8D+2 -0.00029 0.00051 0.00014 -0.00020 -0.00012
110 8D-2 -0.00003 0.00004 -0.00001 -0.00058 -0.00019
111 9D 0 -0.00005 0.00030 0.00008 0.00018 0.00003
112 9D+1 0.00052 -0.00049 -0.00012 -0.00060 -0.00011
113 9D-1 0.00015 -0.00029 -0.00010 -0.00072 -0.00018
114 9D+2 0.00038 -0.00005 -0.00001 -0.00048 -0.00005
115 9D-2 0.00019 -0.00040 -0.00014 -0.00090 -0.00021
116 4 H 1S 0.00181 -0.00474 -0.00142 0.00065 0.00243
117 2S 0.00181 -0.00521 -0.00154 0.00437 0.00453
118 3S 0.00004 -0.00192 -0.00054 -0.00118 0.00013
119 4S -0.00010 0.00028 0.00008 -0.00035 -0.00012
120 5PX 0.00024 -0.00057 -0.00017 -0.00008 0.00040
121 5PY -0.00004 0.00022 0.00003 -0.00022 -0.00008
122 5PZ -0.00021 0.00054 0.00017 0.00028 0.00015
123 6PX 0.00001 -0.00020 -0.00005 0.00102 0.00112
124 6PY -0.00067 0.00170 0.00042 0.00104 0.00010
125 6PZ -0.00016 0.00054 0.00018 -0.00038 0.00028
126 7PX -0.00006 -0.00006 0.00000 -0.00047 0.00008
127 7PY -0.00002 -0.00018 -0.00006 -0.00046 -0.00018
128 7PZ -0.00032 0.00104 0.00031 0.00170 0.00070
129 8D 0 0.00004 -0.00003 -0.00001 -0.00002 -0.00012
130 8D+1 -0.00011 0.00029 0.00008 -0.00001 -0.00005
131 8D-1 0.00002 -0.00010 -0.00002 -0.00001 0.00003
132 8D+2 0.00013 -0.00023 -0.00006 0.00000 0.00014
133 8D-2 -0.00003 0.00014 0.00003 -0.00003 -0.00001
134 9D 0 0.00008 -0.00010 -0.00004 -0.00010 -0.00019
135 9D+1 0.00006 -0.00021 -0.00006 -0.00035 0.00001
136 9D-1 0.00007 -0.00032 -0.00008 0.00000 0.00004
137 9D+2 0.00003 0.00018 0.00005 0.00005 0.00010
138 9D-2 -0.00012 0.00040 0.00009 -0.00020 -0.00014
6 7 8 9 10
6 6PX 0.11079
7 6PY -0.00776 0.06047
8 6PZ -0.01792 -0.00427 0.12620
9 7PX 0.13679 -0.00948 -0.02508 0.16901
10 7PY -0.01077 0.07890 -0.00575 -0.01320 0.10303
11 7PZ -0.02491 -0.00495 0.15806 -0.03442 -0.00671
12 8PX 0.08739 -0.00546 -0.03393 0.10836 -0.00756
13 8PY -0.00325 0.04893 -0.00526 -0.00393 0.06396
14 8PZ -0.02976 -0.00269 0.10689 -0.03915 -0.00350
15 9PX 0.00825 -0.00057 -0.00410 0.01026 -0.00082
16 9PY -0.00012 0.00378 -0.00105 -0.00012 0.00496
17 9PZ -0.00387 -0.00035 0.01160 -0.00502 -0.00043
18 10D 0 -0.00101 0.00108 0.00115 -0.00128 0.00142
19 10D+1 0.00187 0.00009 0.00201 0.00227 0.00008
20 10D-1 0.00038 0.00054 -0.00054 0.00049 0.00071
21 10D+2 0.00185 0.00192 0.00029 0.00227 0.00248
22 10D-2 -0.00028 0.00061 0.00044 -0.00035 0.00079
23 11D 0 -0.00182 0.00329 0.00324 -0.00234 0.00433
24 11D+1 0.00347 0.00060 0.00364 0.00422 0.00071
25 11D-1 0.00032 0.00141 -0.00184 0.00047 0.00185
26 11D+2 0.00438 0.00617 0.00021 0.00538 0.00803
27 11D-2 -0.00188 0.00176 0.00028 -0.00230 0.00226
28 12D 0 0.00072 0.00257 0.00226 0.00082 0.00337
29 12D+1 0.00102 0.00139 -0.00206 0.00130 0.00183
30 12D-1 0.00127 0.00115 -0.00245 0.00161 0.00151
31 12D+2 0.00205 0.00519 -0.00090 0.00253 0.00679
32 12D-2 -0.00298 0.00000 0.00143 -0.00370 0.00000
33 13F 0 -0.00046 -0.00002 -0.00069 -0.00055 -0.00001
34 13F+1 -0.00053 -0.00002 0.00105 -0.00068 -0.00003
35 13F-1 -0.00005 -0.00071 0.00028 -0.00006 -0.00093
36 13F+2 0.00079 -0.00002 -0.00036 0.00099 -0.00003
37 13F-2 0.00007 0.00035 0.00021 0.00008 0.00045
38 13F+3 -0.00028 -0.00007 0.00008 -0.00034 -0.00010
39 13F-3 0.00033 -0.00069 -0.00002 0.00041 -0.00091
40 14F 0 0.00005 0.00009 -0.00060 0.00007 0.00013
41 14F+1 -0.00023 0.00020 0.00023 -0.00028 0.00025
42 14F-1 -0.00038 -0.00093 -0.00039 -0.00045 -0.00122
43 14F+2 0.00066 0.00046 -0.00049 0.00083 0.00060
44 14F-2 -0.00049 0.00007 0.00013 -0.00060 0.00008
45 14F+3 -0.00039 0.00036 0.00040 -0.00049 0.00046
46 14F-3 -0.00028 -0.00103 -0.00037 -0.00032 -0.00136
47 2 O 1S 0.00092 0.00656 -0.00107 0.00120 0.00783
48 2S -0.00275 -0.01477 0.00273 -0.00351 -0.01915
49 3S -0.00102 -0.00304 0.00096 -0.00131 -0.00393
50 4S 0.00412 0.00644 0.00797 0.00462 0.00941
51 5S -0.00286 0.00503 0.01168 -0.00384 0.00679
52 6PX -0.00885 0.00219 -0.00048 -0.01115 0.00371
53 6PY 0.00219 -0.05504 -0.00055 0.00309 -0.07240
54 6PZ 0.00048 0.00055 -0.01166 0.00035 0.00016
55 7PX -0.01115 0.00309 -0.00035 -0.01406 0.00506
56 7PY 0.00371 -0.07240 -0.00016 0.00506 -0.09524
57 7PZ 0.00079 0.00062 -0.01452 0.00066 0.00013
58 8PX -0.01765 0.00165 0.00179 -0.02206 0.00276
59 8PY 0.01117 -0.04799 0.00440 0.01378 -0.06288
60 8PZ 0.00225 0.00138 -0.02239 0.00286 0.00145
61 9PX -0.00308 0.00057 -0.00088 -0.00380 0.00080
62 9PY 0.00300 -0.00393 0.00206 0.00364 -0.00515
63 9PZ 0.00002 0.00020 -0.00563 0.00011 0.00023
64 10D 0 -0.00006 0.00093 -0.00004 -0.00009 0.00124
65 10D+1 -0.00020 -0.00013 0.00033 -0.00025 -0.00014
66 10D-1 -0.00021 -0.00052 0.00120 -0.00028 -0.00068
67 10D+2 0.00033 0.00165 -0.00003 0.00038 0.00216
68 10D-2 0.00108 0.00045 -0.00024 0.00133 0.00059
69 11D 0 -0.00046 0.00310 -0.00025 -0.00062 0.00410
70 11D+1 -0.00092 -0.00053 0.00109 -0.00114 -0.00065
71 11D-1 -0.00108 -0.00134 0.00494 -0.00145 -0.00177
72 11D+2 0.00053 0.00556 -0.00034 0.00059 0.00732
73 11D-2 0.00423 0.00108 -0.00133 0.00522 0.00142
74 12D 0 -0.00102 0.00284 -0.00123 -0.00124 0.00371
75 12D+1 -0.00073 -0.00148 0.00074 -0.00092 -0.00194
76 12D-1 0.00089 -0.00127 -0.00005 0.00108 -0.00166
77 12D+2 -0.00046 0.00549 -0.00208 -0.00052 0.00716
78 12D-2 -0.00108 -0.00008 0.00019 -0.00134 -0.00009
79 13F 0 -0.00003 -0.00001 -0.00035 -0.00002 -0.00001
80 13F+1 -0.00014 0.00003 0.00014 -0.00017 0.00004
81 13F-1 0.00000 0.00064 0.00008 -0.00001 0.00085
82 13F+2 0.00020 -0.00004 -0.00057 0.00027 -0.00006
83 13F-2 0.00011 0.00029 -0.00002 0.00013 0.00038
84 13F+3 -0.00062 0.00016 0.00011 -0.00077 0.00021
85 13F-3 -0.00003 0.00064 0.00005 -0.00005 0.00085
86 14F 0 0.00025 0.00010 -0.00071 0.00032 0.00013
87 14F+1 -0.00031 -0.00015 0.00019 -0.00038 -0.00019
88 14F-1 -0.00001 0.00094 0.00030 -0.00003 0.00124
89 14F+2 0.00046 0.00045 -0.00113 0.00059 0.00059
90 14F-2 0.00000 0.00001 -0.00063 0.00001 0.00002
91 14F+3 -0.00113 -0.00023 0.00049 -0.00140 -0.00030
92 14F-3 -0.00035 0.00106 0.00026 -0.00045 0.00139
93 3 H 1S 0.04282 0.00738 0.02880 0.05240 0.00866
94 2S 0.07189 0.00158 0.05574 0.08739 0.00108
95 3S 0.01354 -0.00299 0.01358 0.01623 -0.00379
96 4S -0.00086 -0.00026 0.00037 -0.00107 -0.00033
97 5PX -0.00215 -0.00096 -0.00421 -0.00260 -0.00114
98 5PY -0.00126 0.00165 -0.00084 -0.00154 0.00218
99 5PZ -0.00410 -0.00062 0.00124 -0.00511 -0.00073
100 6PX -0.00591 -0.00008 -0.01216 -0.00701 0.00000
101 6PY -0.00281 0.00417 -0.00218 -0.00341 0.00546
102 6PZ -0.01102 0.00002 0.00277 -0.01365 0.00011
103 7PX 0.00327 0.00044 -0.00263 0.00412 0.00051
104 7PY 0.00082 0.00071 0.00066 0.00101 0.00090
105 7PZ -0.00136 0.00039 0.00367 -0.00173 0.00048
106 8D 0 0.00064 0.00010 -0.00133 0.00082 0.00013
107 8D+1 0.00190 0.00032 0.00047 0.00234 0.00039
108 8D-1 0.00054 -0.00042 0.00005 0.00067 -0.00055
109 8D+2 0.00052 0.00047 0.00139 0.00061 0.00059
110 8D-2 0.00043 -0.00067 0.00054 0.00052 -0.00089
111 9D 0 0.00121 -0.00025 -0.00190 0.00154 -0.00034
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116 4 H 1S 0.00052 0.00011 0.00023 -0.00025 0.00014
117 2S 0.00081 0.00015 0.00023 -0.00031 0.00013
118 3S 0.00000 0.00005 -0.00005 -0.00053 0.00015
119 4S -0.00003 -0.00003 -0.00002 -0.00007 -0.00005
120 5PX 0.00003 0.00002 0.00002 0.00000 0.00000
121 5PY 0.00002 0.00002 -0.00004 0.00002 0.00002
122 5PZ -0.00007 0.00000 -0.00002 0.00001 -0.00001
123 6PX 0.00005 0.00000 0.00002 0.00001 -0.00007
124 6PY 0.00005 0.00005 -0.00009 0.00008 0.00010
125 6PZ -0.00017 0.00001 -0.00003 -0.00001 -0.00002
126 7PX -0.00007 -0.00003 -0.00002 -0.00004 -0.00010
127 7PY -0.00002 0.00001 -0.00002 -0.00002 0.00003
128 7PZ -0.00002 0.00007 0.00002 0.00002 0.00020
129 8D 0 0.00001 0.00000 0.00000 0.00000 0.00001
130 8D+1 -0.00003 0.00000 -0.00001 0.00000 0.00000
131 8D-1 -0.00001 -0.00001 0.00001 0.00000 -0.00001
132 8D+2 0.00000 0.00000 0.00001 -0.00001 -0.00001
133 8D-2 0.00001 0.00001 -0.00002 0.00000 0.00001
134 9D 0 0.00003 0.00000 0.00000 0.00002 0.00001
135 9D+1 -0.00002 0.00001 -0.00001 0.00000 -0.00001
136 9D-1 0.00000 -0.00001 0.00003 -0.00001 -0.00002
137 9D+2 0.00000 -0.00001 -0.00001 0.00002 -0.00005
138 9D-2 0.00001 -0.00001 -0.00004 0.00000 -0.00003
101 102 103 104 105
101 6PY 0.00042
102 6PZ 0.00024 0.00114
103 7PX -0.00003 -0.00039 0.00021
104 7PY -0.00001 -0.00010 0.00005 0.00004
105 7PZ -0.00003 0.00014 -0.00004 0.00003 0.00017
106 8D 0 0.00002 -0.00007 0.00004 0.00000 -0.00004
107 8D+1 -0.00004 -0.00020 0.00006 0.00003 0.00001
108 8D-1 -0.00004 -0.00005 0.00001 0.00000 0.00000
109 8D+2 -0.00001 -0.00005 0.00000 0.00002 0.00004
110 8D-2 -0.00007 -0.00003 0.00000 0.00000 0.00001
111 9D 0 -0.00002 -0.00014 0.00007 0.00000 -0.00006
112 9D+1 -0.00001 -0.00012 0.00004 0.00001 -0.00003
113 9D-1 -0.00008 0.00000 -0.00001 -0.00001 0.00000
114 9D+2 -0.00005 0.00002 -0.00002 0.00001 0.00003
115 9D-2 -0.00010 -0.00003 0.00000 -0.00001 -0.00001
116 4 H 1S 0.00089 -0.00044 -0.00029 -0.00002 -0.00092
117 2S 0.00126 -0.00048 -0.00062 -0.00010 -0.00164
118 3S 0.00010 -0.00134 0.00035 0.00001 -0.00073
119 4S -0.00005 -0.00017 0.00007 0.00002 -0.00002
120 5PX 0.00005 -0.00001 -0.00003 0.00001 -0.00007
121 5PY -0.00009 0.00003 -0.00002 -0.00002 -0.00002
122 5PZ -0.00008 -0.00001 0.00004 0.00002 0.00002
123 6PX 0.00010 0.00002 -0.00010 0.00003 -0.00020
124 6PY -0.00016 0.00020 -0.00008 -0.00006 -0.00004
125 6PZ -0.00020 -0.00012 0.00015 0.00007 0.00006
126 7PX -0.00008 -0.00015 0.00007 0.00004 -0.00002
127 7PY -0.00006 -0.00007 0.00004 -0.00001 -0.00001
128 7PZ 0.00004 0.00006 0.00002 0.00001 -0.00005
129 8D 0 0.00002 0.00000 0.00000 -0.00001 0.00001
130 8D+1 -0.00005 0.00000 0.00002 0.00001 0.00003
131 8D-1 0.00002 -0.00001 0.00001 0.00001 0.00001
132 8D+2 0.00003 -0.00002 0.00000 0.00001 -0.00002
133 8D-2 -0.00003 0.00001 -0.00001 -0.00001 -0.00001
134 9D 0 0.00001 0.00007 -0.00003 -0.00002 0.00002
135 9D+1 -0.00004 -0.00002 0.00001 0.00001 0.00000
136 9D-1 0.00006 -0.00001 0.00000 0.00001 0.00001
137 9D+2 -0.00002 0.00005 -0.00003 0.00001 0.00001
138 9D-2 -0.00008 0.00000 -0.00001 -0.00001 0.00000
106 107 108 109 110
106 8D 0 0.00002
107 8D+1 0.00000 0.00004
108 8D-1 0.00000 0.00001 0.00001
109 8D+2 -0.00001 0.00003 0.00000 0.00003
110 8D-2 0.00000 0.00001 0.00001 0.00000 0.00001
111 9D 0 0.00002 0.00001 0.00001 -0.00002 0.00000
112 9D+1 0.00001 0.00002 0.00000 0.00000 0.00000
113 9D-1 0.00000 0.00000 0.00001 0.00000 0.00001
114 9D+2 -0.00001 0.00000 0.00000 0.00001 0.00001
115 9D-2 0.00000 0.00000 0.00001 -0.00001 0.00002
116 4 H 1S 0.00009 0.00007 -0.00005 0.00005 -0.00010
117 2S 0.00010 0.00009 -0.00007 0.00008 -0.00011
118 3S 0.00015 0.00018 0.00004 -0.00001 -0.00001
119 4S 0.00001 0.00003 0.00001 0.00000 0.00001
120 5PX 0.00000 0.00000 -0.00001 0.00000 -0.00001
121 5PY 0.00000 -0.00001 0.00001 -0.00001 0.00002
122 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
123 6PX -0.00001 0.00000 -0.00001 0.00001 -0.00001
124 6PY -0.00002 -0.00005 0.00002 -0.00003 0.00003
125 6PZ 0.00000 0.00000 0.00001 -0.00002 0.00001
126 7PX 0.00000 0.00002 0.00001 0.00000 0.00001
127 7PY 0.00001 0.00001 0.00001 -0.00001 0.00001
128 7PZ 0.00001 -0.00003 -0.00001 -0.00002 -0.00001
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
132 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
133 8D-2 0.00000 0.00000 0.00000 -0.00001 0.00001
134 9D 0 -0.00001 -0.00001 0.00000 0.00000 0.00000
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
136 9D-1 0.00000 0.00001 -0.00001 0.00001 -0.00001
137 9D+2 -0.00001 -0.00001 0.00000 0.00000 0.00000
138 9D-2 0.00000 0.00000 0.00001 0.00000 0.00002
111 112 113 114 115
111 9D 0 0.00004
112 9D+1 0.00002 0.00002
113 9D-1 0.00000 0.00000 0.00002
114 9D+2 -0.00001 -0.00001 0.00001 0.00002
115 9D-2 0.00001 0.00000 0.00002 0.00001 0.00003
116 4 H 1S -0.00003 0.00010 -0.00014 -0.00005 0.00004
117 2S -0.00004 0.00006 -0.00016 -0.00001 0.00015
118 3S 0.00024 0.00014 -0.00004 -0.00008 0.00007
119 4S 0.00003 0.00002 0.00000 0.00000 0.00001
120 5PX 0.00000 0.00001 -0.00001 0.00001 0.00001
121 5PY 0.00000 -0.00001 0.00003 0.00001 0.00004
122 5PZ 0.00002 0.00000 0.00001 0.00002 0.00000
123 6PX -0.00001 -0.00001 -0.00002 0.00005 0.00003
124 6PY -0.00001 -0.00004 0.00006 0.00002 0.00008
125 6PZ 0.00007 0.00002 0.00001 0.00005 0.00000
126 7PX 0.00003 0.00001 0.00000 0.00003 0.00001
127 7PY 0.00002 0.00001 0.00001 -0.00001 0.00001
128 7PZ 0.00002 0.00000 -0.00001 0.00001 0.00000
129 8D 0 -0.00001 0.00000 0.00000 -0.00001 0.00000
130 8D+1 0.00001 0.00000 0.00001 0.00001 0.00000
131 8D-1 0.00000 0.00000 -0.00001 0.00000 -0.00001
132 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
133 8D-2 0.00000 0.00000 0.00001 0.00000 0.00002
134 9D 0 -0.00002 -0.00001 0.00000 -0.00001 0.00000
135 9D+1 0.00001 0.00000 0.00001 0.00001 0.00001
136 9D-1 0.00000 0.00001 -0.00002 -0.00001 -0.00002
137 9D+2 -0.00001 -0.00001 0.00001 0.00002 0.00001
138 9D-2 0.00000 -0.00001 0.00002 0.00001 0.00003
116 117 118 119 120
116 4 H 1S 0.03477
117 2S 0.05274 0.08728
118 3S 0.00755 0.01576 0.00633
119 4S -0.00047 -0.00059 0.00021 0.00004
120 5PX 0.00315 0.00458 0.00048 -0.00004 0.00034
121 5PY 0.00067 0.00126 0.00020 -0.00001 0.00006
122 5PZ -0.00209 -0.00281 -0.00019 0.00005 -0.00015
123 6PX 0.00666 0.01143 0.00203 -0.00006 0.00068
124 6PY 0.00111 0.00268 0.00050 -0.00003 0.00008
125 6PZ -0.00435 -0.00689 -0.00095 0.00012 -0.00023
126 7PX -0.00132 -0.00143 0.00025 0.00007 -0.00008
127 7PY -0.00088 -0.00122 0.00002 0.00003 -0.00009
128 7PZ 0.00093 0.00131 0.00007 -0.00001 0.00016
129 8D 0 -0.00009 -0.00024 -0.00007 -0.00001 -0.00003
130 8D+1 -0.00118 -0.00182 -0.00026 0.00002 -0.00009
131 8D-1 -0.00021 -0.00039 -0.00007 0.00000 -0.00001
132 8D+2 0.00084 0.00130 0.00021 -0.00001 0.00009
133 8D-2 0.00028 0.00056 0.00011 0.00000 0.00003
134 9D 0 -0.00004 -0.00015 -0.00015 -0.00002 -0.00004
135 9D+1 -0.00028 -0.00047 -0.00008 0.00001 0.00000
136 9D-1 0.00002 -0.00014 -0.00006 0.00000 0.00000
137 9D+2 0.00021 0.00047 0.00001 -0.00001 0.00004
138 9D-2 -0.00003 0.00015 0.00007 0.00000 -0.00001
121 122 123 124 125
121 5PY 0.00007
122 5PZ -0.00004 0.00021
123 6PX 0.00017 -0.00021 0.00178
124 6PY 0.00016 -0.00004 0.00039 0.00042
125 6PZ -0.00011 0.00045 -0.00053 -0.00024 0.00114
126 7PX -0.00003 0.00019 -0.00001 -0.00003 0.00039
127 7PY 0.00000 0.00006 -0.00017 -0.00001 0.00010
128 7PZ 0.00002 0.00003 0.00032 0.00003 0.00014
129 8D 0 -0.00001 -0.00003 -0.00010 -0.00002 -0.00007
130 8D+1 -0.00002 0.00009 -0.00020 -0.00004 0.00020
131 8D-1 -0.00002 0.00002 -0.00004 -0.00004 0.00005
132 8D+2 0.00001 -0.00003 0.00020 0.00001 -0.00005
133 8D-2 0.00003 -0.00001 0.00008 0.00007 -0.00003
134 9D 0 0.00001 -0.00005 -0.00011 0.00002 -0.00014
135 9D+1 0.00000 0.00004 -0.00001 -0.00001 0.00012
136 9D-1 -0.00003 -0.00001 -0.00003 -0.00008 0.00000
137 9D+2 0.00002 0.00001 0.00012 0.00005 0.00002
138 9D-2 0.00004 0.00000 0.00002 0.00010 -0.00003
126 127 128 129 130
126 7PX 0.00021
127 7PY 0.00005 0.00004
128 7PZ 0.00004 -0.00003 0.00017
129 8D 0 -0.00004 0.00000 -0.00004 0.00002
130 8D+1 0.00006 0.00003 -0.00001 0.00000 0.00004
131 8D-1 0.00001 0.00000 0.00000 0.00000 0.00001
132 8D+2 0.00000 -0.00002 0.00004 -0.00001 -0.00003
133 8D-2 0.00000 0.00000 0.00001 0.00000 -0.00001
134 9D 0 -0.00007 0.00000 -0.00006 0.00002 -0.00001
135 9D+1 0.00004 0.00001 0.00003 -0.00001 0.00002
136 9D-1 -0.00001 -0.00001 0.00000 0.00000 0.00000
137 9D+2 0.00002 -0.00001 0.00003 -0.00001 0.00000
138 9D-2 0.00000 0.00001 -0.00001 0.00000 0.00000
131 132 133 134 135
131 8D-1 0.00001
132 8D+2 0.00000 0.00003
133 8D-2 -0.00001 0.00000 0.00001
134 9D 0 -0.00001 -0.00002 0.00000 0.00004
135 9D+1 0.00000 0.00000 0.00000 -0.00002 0.00002
136 9D-1 0.00001 0.00000 -0.00001 0.00000 0.00000
137 9D+2 0.00000 0.00001 0.00001 -0.00001 0.00001
138 9D-2 -0.00001 -0.00001 0.00002 0.00001 0.00000
136 137 138
136 9D-1 0.00002
137 9D+2 -0.00001 0.00002
138 9D-2 -0.00002 0.00001 0.00003
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.00064
2 2S -0.02523 0.56533
3 3S 0.01112 0.11896 0.04829
4 4S -0.02506 0.35456 0.06388 0.40812
5 5S -0.00142 0.02445 0.00377 0.05066 0.01415
6 6PX 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 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
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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 O 1S 0.00000 0.00002 0.00000 0.00064 0.00022
48 2S 0.00002 -0.00224 -0.00023 -0.01349 -0.00212
49 3S 0.00000 -0.00023 -0.00001 -0.00196 -0.00028
50 4S 0.00064 -0.01349 -0.00196 -0.03323 -0.00680
51 5S 0.00022 -0.00212 -0.00028 -0.00680 -0.00197
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 6PY 0.00000 0.00077 0.00001 -0.00078 -0.00027
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 7PY -0.00015 0.00666 0.00050 -0.00461 -0.00158
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 8PY 0.00047 -0.00691 -0.00165 -0.02961 -0.00516
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 9PY 0.00012 -0.00163 -0.00027 -0.00519 -0.00128
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 10D 0 0.00000 0.00003 0.00000 0.00001 0.00000
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
67 10D+2 0.00000 0.00011 0.00000 0.00004 0.00000
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
69 11D 0 -0.00002 0.00061 0.00009 0.00007 -0.00002
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
72 11D+2 -0.00007 0.00216 0.00033 0.00041 -0.00002
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
74 12D 0 0.00006 -0.00037 -0.00009 -0.00107 -0.00011
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
77 12D+2 0.00017 -0.00140 -0.00033 -0.00298 -0.00020
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
81 13F-1 0.00000 0.00006 0.00001 0.00001 0.00000
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
85 13F-3 0.00000 0.00009 0.00001 0.00001 0.00000
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
88 14F-1 0.00000 0.00023 0.00005 0.00002 0.00000
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
92 14F-3 0.00001 0.00032 0.00008 -0.00001 0.00000
93 3 H 1S -0.00027 0.01202 0.00122 -0.00519 -0.00304
94 2S -0.00008 0.00211 -0.00005 -0.06194 -0.01705
95 3S 0.00099 -0.01857 -0.00286 -0.03552 -0.00971
96 4S 0.00003 -0.00055 -0.00008 -0.00047 -0.00012
97 5PX -0.00008 0.00210 0.00035 0.00027 -0.00002
98 5PY 0.00000 0.00003 0.00000 -0.00008 -0.00001
99 5PZ -0.00004 0.00096 0.00016 0.00016 -0.00001
100 6PX 0.00017 -0.00025 -0.00010 -0.00587 -0.00058
101 6PY 0.00003 -0.00041 -0.00010 -0.00089 -0.00008
102 6PZ 0.00007 0.00002 -0.00001 -0.00232 -0.00025
103 7PX 0.00019 -0.00272 -0.00044 -0.00187 -0.00007
104 7PY 0.00001 -0.00021 -0.00004 -0.00010 -0.00001
105 7PZ 0.00008 -0.00114 -0.00018 -0.00059 0.00003
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
107 8D+1 -0.00005 0.00024 0.00007 -0.00009 0.00000
108 8D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
109 8D+2 -0.00003 0.00016 0.00005 -0.00002 0.00000
110 8D-2 0.00000 0.00001 0.00000 -0.00003 0.00000
111 9D 0 0.00000 -0.00001 0.00000 -0.00001 0.00000
112 9D+1 0.00010 -0.00035 -0.00007 -0.00028 -0.00001
113 9D-1 0.00001 -0.00005 -0.00001 -0.00008 0.00000
114 9D+2 0.00005 -0.00003 0.00000 -0.00016 0.00000
115 9D-2 0.00001 -0.00009 -0.00003 -0.00014 -0.00001
116 4 H 1S 0.00000 -0.00004 0.00000 0.00006 0.00061
117 2S 0.00001 -0.00061 -0.00006 0.00151 0.00290
118 3S 0.00000 -0.00071 -0.00010 -0.00084 0.00015
119 4S 0.00000 0.00010 0.00001 -0.00023 -0.00016
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00002
121 5PY 0.00000 0.00000 0.00000 -0.00002 -0.00001
122 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
123 6PX 0.00000 -0.00002 0.00000 0.00021 0.00019
124 6PY -0.00001 0.00036 0.00003 0.00045 0.00003
125 6PZ 0.00000 -0.00004 0.00000 0.00005 -0.00003
126 7PX 0.00000 -0.00002 0.00000 -0.00022 0.00004
127 7PY 0.00000 -0.00011 -0.00002 -0.00045 -0.00017
128 7PZ 0.00001 -0.00021 -0.00003 -0.00054 -0.00022
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
132 8D+2 0.00000 0.00001 0.00000 0.00000 0.00000
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
134 9D 0 0.00000 0.00002 0.00001 0.00003 0.00002
135 9D+1 0.00000 0.00003 0.00000 0.00005 0.00000
136 9D-1 0.00000 0.00009 0.00001 0.00000 0.00000
137 9D+2 0.00000 -0.00006 -0.00001 -0.00002 -0.00001
138 9D-2 -0.00001 0.00017 0.00002 -0.00010 -0.00003
6 7 8 9 10
6 6PX 0.22157
7 6PY 0.00000 0.12094
8 6PZ 0.00000 0.00000 0.25239
9 7PX 0.16420 0.00000 0.00000 0.33803
10 7PY 0.00000 0.09470 0.00000 0.00000 0.20607
11 7PZ 0.00000 0.00000 0.18973 0.00000 0.00000
12 8PX 0.03568 0.00000 0.00000 0.14095 0.00000
13 8PY 0.00000 0.01998 0.00000 0.00000 0.08321
14 8PZ 0.00000 0.00000 0.04365 0.00000 0.00000
15 9PX 0.00080 0.00000 0.00000 0.00426 0.00000
16 9PY 0.00000 0.00036 0.00000 0.00000 0.00206
17 9PZ 0.00000 0.00000 0.00112 0.00000 0.00000
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Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.96267 0.98133 0.98133 0.00000
2 2S 1.01297 0.50648 0.50648 0.00000
3 3S 0.24000 0.12000 0.12000 0.00000
4 4S 0.63832 0.31916 0.31916 0.00000
5 5S 0.04439 0.02219 0.02219 0.00000
6 6PX 0.44923 0.22462 0.22462 0.00000
7 6PY 0.26054 0.13027 0.13027 0.00000
8 6PZ 0.50199 0.25100 0.25100 0.00000
9 7PX 0.74770 0.37385 0.37385 0.00000
10 7PY 0.50806 0.25403 0.25403 0.00000
11 7PZ 0.82053 0.41026 0.41026 0.00000
12 8PX 0.37168 0.18584 0.18584 0.00000
13 8PY 0.22748 0.11374 0.11374 0.00000
14 8PZ 0.42347 0.21173 0.21173 0.00000
15 9PX 0.01299 0.00649 0.00649 0.00000
16 9PY 0.00165 0.00082 0.00082 0.00000
17 9PZ 0.01563 0.00782 0.00782 0.00000
18 10D 0 0.00041 0.00021 0.00021 0.00000
19 10D+1 0.00095 0.00048 0.00048 0.00000
20 10D-1 0.00031 0.00015 0.00015 0.00000
21 10D+2 0.00150 0.00075 0.00075 0.00000
22 10D-2 0.00030 0.00015 0.00015 0.00000
23 11D 0 0.00399 0.00200 0.00200 0.00000
24 11D+1 0.00504 0.00252 0.00252 0.00000
25 11D-1 0.00592 0.00296 0.00296 0.00000
26 11D+2 0.01463 0.00732 0.00732 0.00000
27 11D-2 0.00522 0.00261 0.00261 0.00000
28 12D 0 -0.00022 -0.00011 -0.00011 0.00000
29 12D+1 -0.00027 -0.00013 -0.00013 0.00000
30 12D-1 -0.00020 -0.00010 -0.00010 0.00000
31 12D+2 -0.00058 -0.00029 -0.00029 0.00000
32 12D-2 -0.00353 -0.00176 -0.00176 0.00000
33 13F 0 0.00020 0.00010 0.00010 0.00000
34 13F+1 0.00010 0.00005 0.00005 0.00000
35 13F-1 0.00029 0.00014 0.00014 0.00000
36 13F+2 0.00030 0.00015 0.00015 0.00000
37 13F-2 0.00006 0.00003 0.00003 0.00000
38 13F+3 0.00019 0.00010 0.00010 0.00000
39 13F-3 0.00039 0.00019 0.00019 0.00000
40 14F 0 0.00081 0.00041 0.00041 0.00000
41 14F+1 0.00017 0.00008 0.00008 0.00000
42 14F-1 0.00076 0.00038 0.00038 0.00000
43 14F+2 0.00172 0.00086 0.00086 0.00000
44 14F-2 -0.00009 -0.00005 -0.00005 0.00000
45 14F+3 0.00190 0.00095 0.00095 0.00000
46 14F-3 0.00099 0.00050 0.00050 0.00000
47 2 O 1S 1.96267 0.98133 0.98133 0.00000
48 2S 1.01297 0.50648 0.50648 0.00000
49 3S 0.24000 0.12000 0.12000 0.00000
50 4S 0.63832 0.31916 0.31916 0.00000
51 5S 0.04439 0.02219 0.02219 0.00000
52 6PX 0.44923 0.22462 0.22462 0.00000
53 6PY 0.26054 0.13027 0.13027 0.00000
54 6PZ 0.50199 0.25100 0.25100 0.00000
55 7PX 0.74770 0.37385 0.37385 0.00000
56 7PY 0.50806 0.25403 0.25403 0.00000
57 7PZ 0.82053 0.41026 0.41026 0.00000
58 8PX 0.37168 0.18584 0.18584 0.00000
59 8PY 0.22748 0.11374 0.11374 0.00000
60 8PZ 0.42347 0.21173 0.21173 0.00000
61 9PX 0.01299 0.00649 0.00649 0.00000
62 9PY 0.00165 0.00082 0.00082 0.00000
63 9PZ 0.01563 0.00782 0.00782 0.00000
64 10D 0 0.00041 0.00021 0.00021 0.00000
65 10D+1 0.00095 0.00048 0.00048 0.00000
66 10D-1 0.00031 0.00015 0.00015 0.00000
67 10D+2 0.00150 0.00075 0.00075 0.00000
68 10D-2 0.00030 0.00015 0.00015 0.00000
69 11D 0 0.00399 0.00200 0.00200 0.00000
70 11D+1 0.00504 0.00252 0.00252 0.00000
71 11D-1 0.00592 0.00296 0.00296 0.00000
72 11D+2 0.01463 0.00732 0.00732 0.00000
73 11D-2 0.00522 0.00261 0.00261 0.00000
74 12D 0 -0.00022 -0.00011 -0.00011 0.00000
75 12D+1 -0.00027 -0.00013 -0.00013 0.00000
76 12D-1 -0.00020 -0.00010 -0.00010 0.00000
77 12D+2 -0.00058 -0.00029 -0.00029 0.00000
78 12D-2 -0.00353 -0.00176 -0.00176 0.00000
79 13F 0 0.00020 0.00010 0.00010 0.00000
80 13F+1 0.00010 0.00005 0.00005 0.00000
81 13F-1 0.00029 0.00014 0.00014 0.00000
82 13F+2 0.00030 0.00015 0.00015 0.00000
83 13F-2 0.00006 0.00003 0.00003 0.00000
84 13F+3 0.00019 0.00010 0.00010 0.00000
85 13F-3 0.00039 0.00019 0.00019 0.00000
86 14F 0 0.00081 0.00041 0.00041 0.00000
87 14F+1 0.00017 0.00008 0.00008 0.00000
88 14F-1 0.00076 0.00038 0.00038 0.00000
89 14F+2 0.00172 0.00086 0.00086 0.00000
90 14F-2 -0.00009 -0.00005 -0.00005 0.00000
91 14F+3 0.00190 0.00095 0.00095 0.00000
92 14F-3 0.00099 0.00050 0.00050 0.00000
93 3 H 1S 0.24909 0.12454 0.12454 0.00000
94 2S 0.39071 0.19536 0.19536 0.00000
95 3S -0.01107 -0.00553 -0.00553 0.00000
96 4S -0.00168 -0.00084 -0.00084 0.00000
97 5PX 0.01045 0.00522 0.00522 0.00000
98 5PY 0.00260 0.00130 0.00130 0.00000
99 5PZ 0.00708 0.00354 0.00354 0.00000
100 6PX 0.01474 0.00737 0.00737 0.00000
101 6PY 0.01514 0.00757 0.00757 0.00000
102 6PZ 0.01999 0.01000 0.01000 0.00000
103 7PX 0.00152 0.00076 0.00076 0.00000
104 7PY -0.00028 -0.00014 -0.00014 0.00000
105 7PZ 0.00365 0.00183 0.00183 0.00000
106 8D 0 0.00189 0.00094 0.00094 0.00000
107 8D+1 0.00191 0.00096 0.00096 0.00000
108 8D-1 0.00058 0.00029 0.00029 0.00000
109 8D+2 0.00166 0.00083 0.00083 0.00000
110 8D-2 0.00125 0.00062 0.00062 0.00000
111 9D 0 0.00439 0.00219 0.00219 0.00000
112 9D+1 0.00003 0.00001 0.00001 0.00000
113 9D-1 0.00199 0.00099 0.00099 0.00000
114 9D+2 -0.00026 -0.00013 -0.00013 0.00000
115 9D-2 0.00406 0.00203 0.00203 0.00000
116 4 H 1S 0.24909 0.12454 0.12454 0.00000
117 2S 0.39071 0.19536 0.19536 0.00000
118 3S -0.01107 -0.00553 -0.00553 0.00000
119 4S -0.00168 -0.00084 -0.00084 0.00000
120 5PX 0.01045 0.00522 0.00522 0.00000
121 5PY 0.00260 0.00130 0.00130 0.00000
122 5PZ 0.00708 0.00354 0.00354 0.00000
123 6PX 0.01474 0.00737 0.00737 0.00000
124 6PY 0.01514 0.00757 0.00757 0.00000
125 6PZ 0.01999 0.01000 0.01000 0.00000
126 7PX 0.00152 0.00076 0.00076 0.00000
127 7PY -0.00028 -0.00014 -0.00014 0.00000
128 7PZ 0.00365 0.00183 0.00183 0.00000
129 8D 0 0.00189 0.00094 0.00094 0.00000
130 8D+1 0.00191 0.00096 0.00096 0.00000
131 8D-1 0.00058 0.00029 0.00029 0.00000
132 8D+2 0.00166 0.00083 0.00083 0.00000
133 8D-2 0.00125 0.00062 0.00062 0.00000
134 9D 0 0.00439 0.00219 0.00219 0.00000
135 9D+1 0.00003 0.00001 0.00001 0.00000
136 9D-1 0.00199 0.00099 0.00099 0.00000
137 9D+2 -0.00026 -0.00013 -0.00013 0.00000
138 9D-2 0.00406 0.00203 0.00203 0.00000
Condensed to atoms (all electrons):
1 2 3 4
1 O 8.132731 -0.087400 0.245875 -0.010639
2 O -0.087400 8.132731 -0.010639 0.245875
3 H 0.245875 -0.010639 0.479061 0.005135
4 H -0.010639 0.245875 0.005135 0.479061
Atomic-Atomic Spin Densities.
1 2 3 4
1 O 0.000000 0.000000 0.000000 0.000000
2 O 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 O -0.280568 0.000000
2 O -0.280568 0.000000
3 H 0.280568 0.000000
4 H 0.280568 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O 0.000000 0.000000
2 O 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 66.0807
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 1.8831 Tot= 1.8831
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -9.5185 YY= -11.4411 ZZ= -11.6134
XY= 3.0499 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.3392 YY= -0.5834 ZZ= -0.7558
XY= 3.0499 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1136 XYY= 0.0000
XXY= 0.0000 XXZ= 1.6067 XZZ= 0.0000 YZZ= 0.0000
YYZ= 2.0135 XYZ= 1.8177
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -10.1496 YYYY= -45.2334 ZZZZ= -10.8987 XXXY= 0.4567
XXXZ= 0.0000 YYYX= 1.3063 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -8.3910 XXZZ= -3.1288 YYZZ= -9.9419
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1678
N-N= 3.690322761405D+01 E-N=-4.320390920413D+02 KE= 1.505639630093D+02
Symmetry A KE= 7.702439685607D+01
Symmetry B KE= 7.353956615326D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -20.633398 29.197484
2 O -20.633110 29.199576
3 O -1.478698 2.578473
4 O -1.214461 2.914850
5 O -0.716277 1.977563
6 O -0.711594 2.072842
7 O -0.611641 2.262656
8 O -0.518463 2.496023
9 O -0.487510 2.582515
10 V 0.032542 0.100637
11 V 0.041718 0.097995
12 V 0.110632 0.289712
13 V 0.131759 0.250665
14 V 0.157526 0.542230
15 V 0.170280 0.324935
16 V 0.187304 0.312386
17 V 0.194161 0.264479
18 V 0.199182 0.275674
19 V 0.226393 0.375426
20 V 0.251396 0.316843
21 V 0.275577 2.081724
22 V 0.323291 0.452153
23 V 0.342293 0.445709
24 V 0.343943 0.462011
25 V 0.369815 0.558235
26 V 0.372332 0.972232
27 V 0.434439 0.997610
28 V 0.450516 1.211581
29 V 0.616391 0.926393
30 V 0.644480 0.898671
31 V 0.699573 0.846715
32 V 0.723415 1.005544
33 V 0.765325 0.977058
34 V 0.781316 1.145633
35 V 0.786811 1.183535
36 V 0.795270 0.976871
37 V 0.806246 1.216602
38 V 0.836722 1.329164
39 V 0.863089 1.014228
40 V 0.902667 0.986187
41 V 0.935022 1.042034
42 V 0.938631 1.237207
43 V 0.955210 1.231369
44 V 0.990500 1.675925
45 V 0.998498 1.798434
46 V 1.013792 1.235104
47 V 1.017831 1.417843
48 V 1.025957 1.439700
49 V 1.048199 1.327879
50 V 1.103974 1.636463
51 V 1.156483 1.706591
52 V 1.238180 1.392387
53 V 1.308602 1.671107
54 V 1.352494 1.642710
55 V 1.378365 1.832485
56 V 1.449822 2.015985
57 V 1.527423 1.833327
58 V 1.546366 1.919149
59 V 1.565403 1.847847
60 V 1.676681 2.363754
61 V 1.831642 2.468965
62 V 1.940395 2.790264
63 V 1.993571 3.021215
64 V 2.030563 2.526193
65 V 2.117066 2.700877
66 V 2.119714 2.720544
67 V 2.241676 2.734117
68 V 2.248507 2.832927
69 V 2.265562 2.906436
70 V 2.309287 2.805196
71 V 2.363788 2.853941
72 V 2.392672 2.775555
73 V 2.438719 2.998358
74 V 2.490357 2.812273
75 V 2.534105 3.094893
76 V 2.574053 3.231163
77 V 2.591256 3.169422
78 V 2.650766 3.084056
79 V 2.711453 3.340632
80 V 2.724822 3.132775
81 V 2.791414 3.197871
82 V 2.813032 3.177756
83 V 2.935548 3.397934
84 V 2.939030 3.715402
85 V 3.156845 4.661238
86 V 3.199785 4.865014
87 V 3.216425 4.093965
88 V 3.282549 3.996463
89 V 3.724864 4.770367
90 V 3.814356 4.867351
91 V 4.110465 4.468784
92 V 4.166705 7.258339
93 V 4.208149 5.653666
94 V 4.225932 5.324764
95 V 4.270931 6.807645
96 V 4.323094 5.051120
97 V 4.443612 6.966356
98 V 4.461110 6.080747
99 V 4.473093 5.367444
100 V 4.553312 5.209946
101 V 4.734640 6.213944
102 V 4.762125 7.982495
103 V 4.909055 6.903914
104 V 5.050921 6.105853
105 V 5.198050 6.995271
106 V 5.293077 6.875807
107 V 5.302829 7.150430
108 V 5.416777 7.286149
109 V 5.418509 7.081214
110 V 5.835926 9.198418
111 V 6.179029 8.559670
112 V 6.373846 8.717494
113 V 6.395514 7.648853
114 V 6.470102 7.679088
115 V 6.620307 7.781129
116 V 6.648933 7.697252
117 V 6.740386 7.755095
118 V 6.930139 8.379401
119 V 6.949541 8.279233
120 V 7.080294 8.296024
121 V 7.175858 9.342467
122 V 7.193276 8.924246
123 V 7.220170 8.360219
124 V 7.236203 8.920823
125 V 7.249951 9.180824
126 V 7.260696 9.717260
127 V 7.284512 9.733748
128 V 7.342612 9.712868
129 V 7.423006 10.336698
130 V 7.551327 9.849000
131 V 7.584445 9.830857
132 V 7.827749 10.272619
133 V 8.017186 10.356476
134 V 8.157724 11.300096
135 V 8.464416 11.330519
136 V 8.544068 11.204684
137 V 14.281245 36.718951
138 V 15.364338 40.244269
Total kinetic energy from orbitals= 1.505639630093D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 O(17) 0.00000 0.00000 0.00000 0.00000
2 O(17) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 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
3 Atom 0.000000 0.000000 0.000000
4 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
3 Atom 0.000000 0.000000 0.000000
4 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 O(17) 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 O(17) 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
3 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
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 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 06:16:02 2019, MaxMem= 13421772800 cpu: 13.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H2O2\LOOS\05-Apr-2019
\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\O\O,1,1.4458278
4\H,1,0.9672488,2,100.44937014\H,2,0.9672488,1,100.44937014,3,112.3367
9746,0\\Version=ES64L-G09RevD.01\State=1-A\HF=-150.8394883\MP2=-151.34
79341\MP3=-151.3496005\PUHF=-150.8394883\PMP2-0=-151.3479341\MP4SDQ=-1
51.3553647\CCSD=-151.3541168\CCSD(T)=-151.3741931\RMSD=4.346e-09\PG=C0
2 [X(H2O2)]\\@
The chemist is a guest at the physicist's table and
frequently dines well.
-- Richard Bersohn
Job cpu time: 0 days 4 hours 39 minutes 20.7 seconds.
File lengths (MBytes): RWF= 625 Int= 0 D2E= 0 Chk= 3 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 06:16:02 2019.
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