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srDFT_G2/G09/Small_core/Molecules/vtz/N2H4.out

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added Small core data CC
2019-03-28 00:25:00 +01:00
Entering Gaussian System, Link 0=g09
Input=N2H4.inp
Output=N2H4.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-735.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 736.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 19:53:28 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N
N 1 AA
H 1 AH4 2 H4AA
H 1 AH5 2 H5AA 3 H4AH5 1
H 2 AH4 1 H4AA 3 H4AAH7 0
H 2 AH5 1 H5AA 5 H4AH5 1
Variables:
AA 1.43688
AH4 1.01893
AH5 1.01495
H4AA 111.61362
H5AA 106.79854
H4AH5 106.6473
H4AAH7 27.66512
NAtoms= 6 NQM= 6 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 5 6
IAtWgt= 14 14 1 1 1 1
AtmWgt= 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 2 2 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Wed Mar 27 19:53:28 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.000000
2 7 0 0.000000 0.000000 1.436877
3 1 0 0.947289 0.000000 -0.375319
4 1 0 -0.428970 0.871819 -0.293328
5 1 0 0.838991 0.439829 1.812196
6 1 0 0.024859 -0.971321 1.730205
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 N 1.436877 0.000000
3 H 1.018931 2.044849 0.000000
4 H 1.014950 1.984362 1.631220 0.000000
5 H 2.044849 1.018931 2.233920 2.495510 0.000000
6 H 1.984362 1.014950 2.495510 2.774493 1.631220
6
6 H 0.000000
Stoichiometry H4N2
Framework group C2[X(H4N2)]
Deg. of freedom 7
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 7 0 0.000000 0.718439 -0.079081
2 7 0 0.000000 -0.718439 -0.079081
3 1 0 0.226483 1.093757 0.840735
4 1 0 -0.949095 1.011767 -0.287171
5 1 0 -0.226483 -1.093757 0.840735
6 1 0 0.949095 -1.011767 -0.287171
---------------------------------------------------------------------
Rotational constants (GHZ): 143.2866596 24.3216295 24.2396954
Leave Link 202 at Wed Mar 27 19:53:28 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 6 primitive shells out of 84 were deleted.
AO basis set (Overlap normalization):
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.357652065013 -0.149440791602
0.1142000000D+05 0.5345638595D-03
0.1712000000D+04 0.4134356596D-02
0.3893000000D+03 0.2123353578D-01
0.1100000000D+03 0.8250062241D-01
0.3557000000D+02 0.2381388709D+00
0.1254000000D+02 0.4425515469D+00
0.4644000000D+01 0.3537574220D+00
Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 1.357652065013 -0.149440791602
0.3893000000D+03 -0.4898673501D-04
0.1100000000D+03 -0.1195273230D-02
0.3557000000D+02 -0.1034907144D-01
0.1254000000D+02 -0.6486801896D-01
0.4644000000D+01 -0.1715524774D+00
0.5118000000D+00 0.1072895678D+01
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.357652065013 -0.149440791602
0.1293000000D+01 0.1000000000D+01
Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.357652065013 -0.149440791602
0.1787000000D+00 0.1000000000D+01
Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 1.357652065013 -0.149440791602
0.2663000000D+02 0.3980721230D-01
0.5948000000D+01 0.2490026605D+00
0.1742000000D+01 0.8104797267D+00
Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 1.357652065013 -0.149440791602
0.5550000000D+00 0.1000000000D+01
Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 1.357652065013 -0.149440791602
0.1725000000D+00 0.1000000000D+01
Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 1.357652065013 -0.149440791602
0.1654000000D+01 0.1000000000D+01
Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 1.357652065013 -0.149440791602
0.4690000000D+00 0.1000000000D+01
Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 1.357652065013 -0.149440791602
0.1093000000D+01 0.1000000000D+01
Atom N2 Shell 11 S 7 bf 31 - 31 0.000000000000 -1.357652065013 -0.149440791602
0.1142000000D+05 0.5345638595D-03
0.1712000000D+04 0.4134356596D-02
0.3893000000D+03 0.2123353578D-01
0.1100000000D+03 0.8250062241D-01
0.3557000000D+02 0.2381388709D+00
0.1254000000D+02 0.4425515469D+00
0.4644000000D+01 0.3537574220D+00
Atom N2 Shell 12 S 6 bf 32 - 32 0.000000000000 -1.357652065013 -0.149440791602
0.3893000000D+03 -0.4898673501D-04
0.1100000000D+03 -0.1195273230D-02
0.3557000000D+02 -0.1034907144D-01
0.1254000000D+02 -0.6486801896D-01
0.4644000000D+01 -0.1715524774D+00
0.5118000000D+00 0.1072895678D+01
Atom N2 Shell 13 S 1 bf 33 - 33 0.000000000000 -1.357652065013 -0.149440791602
0.1293000000D+01 0.1000000000D+01
Atom N2 Shell 14 S 1 bf 34 - 34 0.000000000000 -1.357652065013 -0.149440791602
0.1787000000D+00 0.1000000000D+01
Atom N2 Shell 15 P 3 bf 35 - 37 0.000000000000 -1.357652065013 -0.149440791602
0.2663000000D+02 0.3980721230D-01
0.5948000000D+01 0.2490026605D+00
0.1742000000D+01 0.8104797267D+00
Atom N2 Shell 16 P 1 bf 38 - 40 0.000000000000 -1.357652065013 -0.149440791602
0.5550000000D+00 0.1000000000D+01
Atom N2 Shell 17 P 1 bf 41 - 43 0.000000000000 -1.357652065013 -0.149440791602
0.1725000000D+00 0.1000000000D+01
Atom N2 Shell 18 D 1 bf 44 - 48 0.000000000000 -1.357652065013 -0.149440791602
0.1654000000D+01 0.1000000000D+01
Atom N2 Shell 19 D 1 bf 49 - 53 0.000000000000 -1.357652065013 -0.149440791602
0.4690000000D+00 0.1000000000D+01
Atom N2 Shell 20 F 1 bf 54 - 60 0.000000000000 -1.357652065013 -0.149440791602
0.1093000000D+01 0.1000000000D+01
Atom H3 Shell 21 S 3 bf 61 - 61 0.427990445146 2.066901491959 1.588759742658
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 22 S 1 bf 62 - 62 0.427990445146 2.066901491959 1.588759742658
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 23 S 1 bf 63 - 63 0.427990445146 2.066901491959 1.588759742658
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 24 P 1 bf 64 - 66 0.427990445146 2.066901491959 1.588759742658
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 25 P 1 bf 67 - 69 0.427990445146 2.066901491959 1.588759742658
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 26 D 1 bf 70 - 74 0.427990445146 2.066901491959 1.588759742658
0.1057000000D+01 0.1000000000D+01
Atom H4 Shell 27 S 3 bf 75 - 75 -1.793529597451 1.911962076662 -0.542674201445
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H4 Shell 28 S 1 bf 76 - 76 -1.793529597451 1.911962076662 -0.542674201445
0.3258000000D+00 0.1000000000D+01
Atom H4 Shell 29 S 1 bf 77 - 77 -1.793529597451 1.911962076662 -0.542674201445
0.1027000000D+00 0.1000000000D+01
Atom H4 Shell 30 P 1 bf 78 - 80 -1.793529597451 1.911962076662 -0.542674201445
0.1407000000D+01 0.1000000000D+01
Atom H4 Shell 31 P 1 bf 81 - 83 -1.793529597451 1.911962076662 -0.542674201445
0.3880000000D+00 0.1000000000D+01
Atom H4 Shell 32 D 1 bf 84 - 88 -1.793529597451 1.911962076662 -0.542674201445
0.1057000000D+01 0.1000000000D+01
Atom H5 Shell 33 S 3 bf 89 - 89 -0.427990445146 -2.066901491959 1.588759742658
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H5 Shell 34 S 1 bf 90 - 90 -0.427990445146 -2.066901491959 1.588759742658
0.3258000000D+00 0.1000000000D+01
Atom H5 Shell 35 S 1 bf 91 - 91 -0.427990445146 -2.066901491959 1.588759742658
0.1027000000D+00 0.1000000000D+01
Atom H5 Shell 36 P 1 bf 92 - 94 -0.427990445146 -2.066901491959 1.588759742658
0.1407000000D+01 0.1000000000D+01
Atom H5 Shell 37 P 1 bf 95 - 97 -0.427990445146 -2.066901491959 1.588759742658
0.3880000000D+00 0.1000000000D+01
Atom H5 Shell 38 D 1 bf 98 - 102 -0.427990445146 -2.066901491959 1.588759742658
0.1057000000D+01 0.1000000000D+01
Atom H6 Shell 39 S 3 bf 103 - 103 1.793529597451 -1.911962076662 -0.542674201445
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H6 Shell 40 S 1 bf 104 - 104 1.793529597451 -1.911962076662 -0.542674201445
0.3258000000D+00 0.1000000000D+01
Atom H6 Shell 41 S 1 bf 105 - 105 1.793529597451 -1.911962076662 -0.542674201445
0.1027000000D+00 0.1000000000D+01
Atom H6 Shell 42 P 1 bf 106 - 108 1.793529597451 -1.911962076662 -0.542674201445
0.1407000000D+01 0.1000000000D+01
Atom H6 Shell 43 P 1 bf 109 - 111 1.793529597451 -1.911962076662 -0.542674201445
0.3880000000D+00 0.1000000000D+01
Atom H6 Shell 44 D 1 bf 112 - 116 1.793529597451 -1.911962076662 -0.542674201445
0.1057000000D+01 0.1000000000D+01
There are 65 symmetry adapted cartesian basis functions of A symmetry.
There are 65 symmetry adapted cartesian basis functions of B symmetry.
There are 58 symmetry adapted basis functions of A symmetry.
There are 58 symmetry adapted basis functions of B symmetry.
116 basis functions, 172 primitive gaussians, 130 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 41.4730057452 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= 6 NActive= 6 NUniq= 3 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 Wed Mar 27 19:53:28 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 116 RedAO= T EigKep= 8.04D-04 NBF= 58 58
NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 58 58
Leave Link 302 at Wed Mar 27 19:53:28 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 19:53:28 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -111.401295636951
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A)
(A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B)
(A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B)
(A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B)
(A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A)
(B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B)
(B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A)
(B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B)
(A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B)
The electronic state of the initial guess is 1-A.
Leave Link 401 at Wed Mar 27 19:53:28 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
IVT= 71146 IEndB= 71146 NGot= 33554432 MDV= 33516957
LenX= 33516957 LenY= 33499616
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.
Fock matrices will be formed incrementally for 20 cycles.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 990000000 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.
E= -111.109551445323
DIIS: error= 5.01D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -111.109551445323 IErMin= 1 ErrMin= 5.01D-02
ErrMax= 5.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-01 BMatP= 2.51D-01
IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.480 Goal= None Shift= 0.000
GapD= 0.480 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.60D-03 MaxDP=3.97D-02 OVMax= 9.85D-02
Cycle 2 Pass 0 IDiag 1:
RMSU= 2.59D-03 CP: 9.89D-01
E= -111.198059509899 Delta-E= -0.088508064576 Rises=F Damp=F
DIIS: error= 2.38D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -111.198059509899 IErMin= 2 ErrMin= 2.38D-02
ErrMax= 2.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-02 BMatP= 2.51D-01
IDIUse=3 WtCom= 7.62D-01 WtEn= 2.38D-01
Coeff-Com: 0.203D+00 0.797D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.154D+00 0.846D+00
Gap= 0.577 Goal= None Shift= 0.000
RMSDP=1.21D-03 MaxDP=2.14D-02 DE=-8.85D-02 OVMax= 4.82D-02
Cycle 3 Pass 0 IDiag 1:
RMSU= 5.71D-04 CP: 1.00D+00 5.97D-01
E= -111.220937237638 Delta-E= -0.022877727739 Rises=F Damp=F
DIIS: error= 6.67D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -111.220937237638 IErMin= 3 ErrMin= 6.67D-03
ErrMax= 6.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-03 BMatP= 3.39D-02
IDIUse=3 WtCom= 9.33D-01 WtEn= 6.67D-02
Coeff-Com: -0.252D-01 0.210D+00 0.815D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.235D-01 0.196D+00 0.827D+00
Gap= 0.547 Goal= None Shift= 0.000
RMSDP=2.45D-04 MaxDP=3.53D-03 DE=-2.29D-02 OVMax= 1.28D-02
Cycle 4 Pass 0 IDiag 1:
RMSU= 1.04D-04 CP: 1.00D+00 6.76D-01 8.59D-01
E= -111.223571575496 Delta-E= -0.002634337858 Rises=F Damp=F
DIIS: error= 7.44D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -111.223571575496 IErMin= 4 ErrMin= 7.44D-04
ErrMax= 7.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 3.35D-03
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.44D-03
Coeff-Com: -0.833D-03-0.237D-01-0.231D-01 0.105D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.827D-03-0.235D-01-0.229D-01 0.105D+01
Gap= 0.549 Goal= None Shift= 0.000
RMSDP=6.21D-05 MaxDP=8.88D-04 DE=-2.63D-03 OVMax= 1.67D-03
Cycle 5 Pass 0 IDiag 1:
RMSU= 2.46D-05 CP: 1.00D+00 6.63D-01 8.95D-01 1.38D+00
E= -111.223605384994 Delta-E= -0.000033809498 Rises=F Damp=F
DIIS: error= 1.54D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -111.223605384994 IErMin= 5 ErrMin= 1.54D-04
ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 2.20D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03
Coeff-Com: 0.177D-02-0.110D-01-0.521D-01-0.200D+00 0.126D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.177D-02-0.110D-01-0.520D-01-0.200D+00 0.126D+01
Gap= 0.549 Goal= None Shift= 0.000
RMSDP=3.18D-05 MaxDP=5.13D-04 DE=-3.38D-05 OVMax= 8.41D-04
Cycle 6 Pass 0 IDiag 1:
RMSU= 5.89D-06 CP: 1.00D+00 6.57D-01 9.05D-01 1.60D+00 1.50D+00
E= -111.223609224247 Delta-E= -0.000003839253 Rises=F Damp=F
DIIS: error= 2.10D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -111.223609224247 IErMin= 6 ErrMin= 2.10D-05
ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-08 BMatP= 1.54D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.322D-03 0.269D-02 0.120D-01 0.167D-01-0.283D+00 0.125D+01
Coeff: -0.322D-03 0.269D-02 0.120D-01 0.167D-01-0.283D+00 0.125D+01
Gap= 0.549 Goal= None Shift= 0.000
RMSDP=6.73D-06 MaxDP=1.14D-04 DE=-3.84D-06 OVMax= 1.71D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 7 Pass 1 IDiag 1:
E= -111.223609221311 Delta-E= 0.000000002936 Rises=F Damp=F
DIIS: error= 4.17D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -111.223609221311 IErMin= 1 ErrMin= 4.17D-06
ErrMax= 4.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.19D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.549 Goal= None Shift= 0.000
RMSDP=6.73D-06 MaxDP=1.14D-04 DE= 2.94D-09 OVMax= 2.65D-05
Cycle 8 Pass 1 IDiag 1:
RMSU= 8.15D-07 CP: 1.00D+00
E= -111.223609224327 Delta-E= -0.000000003015 Rises=F Damp=F
DIIS: error= 1.69D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -111.223609224327 IErMin= 2 ErrMin= 1.69D-06
ErrMax= 1.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 1.19D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.185D+00 0.119D+01
Coeff: -0.185D+00 0.119D+01
Gap= 0.549 Goal= None Shift= 0.000
RMSDP=4.04D-07 MaxDP=6.43D-06 DE=-3.02D-09 OVMax= 1.50D-05
Cycle 9 Pass 1 IDiag 1:
RMSU= 8.23D-08 CP: 1.00D+00 1.48D+00
E= -111.223609224970 Delta-E= -0.000000000643 Rises=F Damp=F
DIIS: error= 7.13D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -111.223609224970 IErMin= 3 ErrMin= 7.13D-07
ErrMax= 7.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-11 BMatP= 2.19D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.175D+00 0.171D+00 0.100D+01
Coeff: -0.175D+00 0.171D+00 0.100D+01
Gap= 0.549 Goal= None Shift= 0.000
RMSDP=1.66D-07 MaxDP=2.56D-06 DE=-6.43D-10 OVMax= 7.17D-06
Cycle 10 Pass 1 IDiag 1:
RMSU= 3.21D-08 CP: 1.00D+00 1.68D+00 1.08D+00
E= -111.223609225075 Delta-E= -0.000000000105 Rises=F Damp=F
DIIS: error= 2.66D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -111.223609225075 IErMin= 4 ErrMin= 2.66D-07
ErrMax= 2.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 3.78D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.193D-01-0.113D+00 0.442D-01 0.105D+01
Coeff: 0.193D-01-0.113D+00 0.442D-01 0.105D+01
Gap= 0.549 Goal= None Shift= 0.000
RMSDP=3.50D-08 MaxDP=5.69D-07 DE=-1.05D-10 OVMax= 1.83D-06
Cycle 11 Pass 1 IDiag 1:
RMSU= 7.16D-09 CP: 1.00D+00 1.72D+00 1.22D+00 1.32D+00
E= -111.223609225083 Delta-E= -0.000000000008 Rises=F Damp=F
DIIS: error= 4.48D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -111.223609225083 IErMin= 5 ErrMin= 4.48D-08
ErrMax= 4.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 2.72D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.138D-01-0.394D-02-0.878D-01-0.176D+00 0.125D+01
Coeff: 0.138D-01-0.394D-02-0.878D-01-0.176D+00 0.125D+01
Gap= 0.549 Goal= None Shift= 0.000
RMSDP=8.85D-09 MaxDP=1.45D-07 DE=-8.07D-12 OVMax= 6.02D-07
SCF Done: E(ROHF) = -111.223609225 A.U. after 11 cycles
NFock= 11 Conv=0.88D-08 -V/T= 2.0017
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.110397257508D+02 PE=-3.441504115302D+02 EE= 8.041407080911D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 19:53:36 2019, MaxMem= 33554432 cpu: 7.6
(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
Range of M.O.s used for correlation: 1 116
NBasis= 116 NAE= 9 NBE= 9 NFC= 0 NFV= 0
NROrb= 116 NOA= 9 NOB= 9 NVA= 107 NVB= 107
Singles contribution to E2= -0.1195893950D-13
Leave Link 801 at Wed Mar 27 19:53:37 2019, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 9 LenV= 32999506
LASXX= 3314164 LTotXX= 3314164 LenRXX= 6734424
LTotAB= 3420260 MaxLAS= 4741848 LenRXY= 0
NonZer= 10048588 LenScr= 15335424 LnRSAI= 4741848
LnScr1= 7667712 LExtra= 0 Total= 34479408
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 9.
(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= 9 LenV= 32999506
LASXX= 3314164 LTotXX= 3314164 LenRXX= 6226384
LTotAB= 2912220 MaxLAS= 4741848 LenRXY= 0
NonZer= 9540548 LenScr= 14745600 LnRSAI= 4741848
LnScr1= 7667712 LExtra= 0 Total= 33381544
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 9.
(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 = 0.1496432721D-01 E2= -0.5410010319D-01
alpha-beta T2 = 0.9185206564D-01 E2= -0.3608178384D+00
beta-beta T2 = 0.1496432721D-01 E2= -0.5410010319D-01
ANorm= 0.1059141501D+01
E2 = -0.4690180448D+00 EUMP2 = -0.11169262726987D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.11122360923D+03 E(PMP2)= -0.11169262727D+03
Leave Link 804 at Wed Mar 27 19:53:43 2019, MaxMem= 33554432 cpu: 5.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
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.
Would need an additional 1011954 words for in-memory AO integral storage.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 990000000 NMat= 234 IRICut= 382 DoRegI=T DoRafI=T 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= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 234 NMatS0= 0 NMatT0= 81 NMatD0= 234 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
MP4(R+Q)= 0.25787513D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 9.0119395D-02 conv= 1.00D-05.
RLE energy= -0.4597795548
E3= -0.16363391D-01 EROMP3= -0.11170899066D+03
E4(SDQ)= -0.22763733D-02 ROMP4(SDQ)= -0.11171126703D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.45959392 E(Corr)= -111.68320315
NORM(A)= 0.10563065D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
Norm of the A-vectors is 4.5330891D-01 conv= 1.00D-05.
RLE energy= -0.4631674056
DE(Corr)= -0.47563686 E(CORR)= -111.69924608 Delta=-1.60D-02
NORM(A)= 0.10571721D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
Norm of the A-vectors is 3.7570488D-01 conv= 1.00D-05.
RLE energy= -0.4759543941
DE(Corr)= -0.47765937 E(CORR)= -111.70126859 Delta=-2.02D-03
NORM(A)= 0.10614939D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
Norm of the A-vectors is 1.9525616D-01 conv= 1.00D-05.
RLE energy= -0.4881555098
DE(Corr)= -0.48224652 E(CORR)= -111.70585574 Delta=-4.59D-03
NORM(A)= 0.10671431D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
Norm of the A-vectors is 1.7929879D-02 conv= 1.00D-05.
RLE energy= -0.4876019759
DE(Corr)= -0.48766079 E(CORR)= -111.71127001 Delta=-5.41D-03
NORM(A)= 0.10669327D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
Norm of the A-vectors is 5.8136263D-03 conv= 1.00D-05.
RLE energy= -0.4872679251
DE(Corr)= -0.48739711 E(CORR)= -111.71100633 Delta= 2.64D-04
NORM(A)= 0.10667829D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
Norm of the A-vectors is 8.7929929D-04 conv= 1.00D-05.
RLE energy= -0.4872617972
DE(Corr)= -0.48726341 E(CORR)= -111.71087263 Delta= 1.34D-04
NORM(A)= 0.10667843D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
Norm of the A-vectors is 4.1837938D-04 conv= 1.00D-05.
RLE energy= -0.4872645522
DE(Corr)= -0.48726583 E(CORR)= -111.71087505 Delta=-2.42D-06
NORM(A)= 0.10667846D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
Norm of the A-vectors is 1.5263620D-04 conv= 1.00D-05.
RLE energy= -0.4872645316
DE(Corr)= -0.48726345 E(CORR)= -111.71087267 Delta= 2.38D-06
NORM(A)= 0.10667857D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
Norm of the A-vectors is 6.4540538D-05 conv= 1.00D-05.
RLE energy= -0.4872641347
DE(Corr)= -0.48726407 E(CORR)= -111.71087330 Delta=-6.26D-07
NORM(A)= 0.10667857D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
Norm of the A-vectors is 1.5053787D-05 conv= 1.00D-05.
RLE energy= -0.4872640100
DE(Corr)= -0.48726400 E(CORR)= -111.71087323 Delta= 7.06D-08
NORM(A)= 0.10667856D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
Norm of the A-vectors is 4.4582139D-06 conv= 1.00D-05.
RLE energy= -0.4872639926
DE(Corr)= -0.48726400 E(CORR)= -111.71087322 Delta= 6.05D-09
NORM(A)= 0.10667856D+01
CI/CC converged in 12 iterations to DelEn= 6.05D-09 Conv= 1.00D-07 ErrA1= 4.46D-06 Conv= 1.00D-05
Largest amplitude= 3.41D-02
Time for triples= 155.62 seconds.
T4(CCSD)= -0.17183149D-01
T5(CCSD)= 0.36760165D-03
CCSD(T)= -0.11172768877D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 20:05:36 2019, MaxMem= 33554432 cpu: 250.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A)
Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A)
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B)
(A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
(B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A)
(B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B)
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B)
(B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B)
(B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -15.56584 -15.56539 -1.24992 -1.00572 -0.67010
Alpha occ. eigenvalues -- -0.66205 -0.59906 -0.41324 -0.40996
Alpha virt. eigenvalues -- 0.13948 0.16979 0.21289 0.21443 0.39954
Alpha virt. eigenvalues -- 0.49358 0.54238 0.56032 0.58923 0.61464
Alpha virt. eigenvalues -- 0.62145 0.66190 0.72320 0.72393 0.75285
Alpha virt. eigenvalues -- 0.77604 0.78106 0.83161 0.91238 1.09974
Alpha virt. eigenvalues -- 1.15505 1.15512 1.17718 1.30624 1.35238
Alpha virt. eigenvalues -- 1.40755 1.48547 1.51907 1.52414 1.63550
Alpha virt. eigenvalues -- 1.64521 1.72135 1.78038 1.82736 1.87424
Alpha virt. eigenvalues -- 1.95209 1.95608 2.12415 2.13175 2.52072
Alpha virt. eigenvalues -- 2.69214 2.84868 2.96498 3.26137 3.38683
Alpha virt. eigenvalues -- 3.39109 3.44295 3.46905 3.52032 3.53795
Alpha virt. eigenvalues -- 3.54600 3.57677 3.62477 3.65526 3.72873
Alpha virt. eigenvalues -- 3.74604 3.79134 3.84060 3.84532 3.85358
Alpha virt. eigenvalues -- 3.89393 3.97511 4.04003 4.06954 4.13281
Alpha virt. eigenvalues -- 4.16350 4.17473 4.21257 4.25853 4.27614
Alpha virt. eigenvalues -- 4.33018 4.42660 4.49472 4.50065 4.55979
Alpha virt. eigenvalues -- 4.56417 4.64759 4.66915 4.69760 4.90028
Alpha virt. eigenvalues -- 4.96486 5.12729 5.19239 5.20155 5.35176
Alpha virt. eigenvalues -- 5.48184 5.52474 5.59701 5.60562 5.83331
Alpha virt. eigenvalues -- 5.91150 5.95202 5.99422 5.99462 6.19760
Alpha virt. eigenvalues -- 6.21075 6.23008 6.24086 6.33365 6.42940
Alpha virt. eigenvalues -- 6.51062 6.61723 7.05857 7.16757 7.31711
Alpha virt. eigenvalues -- 12.04337 13.14750
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -15.56584 -15.56539 -1.24992 -1.00572 -0.67010
1 1 N 1S 0.69145 0.69140 -0.13746 -0.12673 0.01129
2 2S -0.00522 -0.00601 0.33358 0.30970 -0.03746
3 3S 0.02979 0.03005 0.08118 0.07832 -0.00891
4 4S 0.00222 0.00171 0.13947 0.19592 -0.04008
5 5PX -0.00086 -0.00085 -0.01306 -0.03305 0.04458
6 5PY -0.00078 -0.00081 -0.03897 0.06044 0.08218
7 5PZ 0.00098 0.00098 0.01643 0.02470 0.16293
8 6PX 0.00033 0.00025 -0.01974 -0.04491 0.04726
9 6PY 0.00021 0.00184 -0.05818 0.07252 0.10877
10 6PZ -0.00042 -0.00044 0.02434 0.03482 0.20019
11 7PX -0.00031 -0.00017 0.00063 -0.01104 0.00955
12 7PY -0.00021 0.00021 -0.01026 0.02038 0.04161
13 7PZ 0.00025 0.00028 0.00403 0.00754 0.09423
14 8D 0 0.00000 0.00009 -0.00257 0.00275 0.01019
15 8D+1 0.00005 0.00006 0.00164 0.00257 0.00028
16 8D-1 0.00006 0.00004 0.00060 0.00283 0.00092
17 8D+2 0.00002 0.00018 -0.00410 0.00552 0.00168
18 8D-2 -0.00003 -0.00003 -0.00080 -0.00136 0.00167
19 9D 0 0.00003 0.00036 -0.00471 0.00390 0.01604
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33 3S 0.02979 -0.03005 0.08118 -0.07832 -0.00891
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42 7PY 0.00021 0.00021 0.01026 0.02038 -0.04161
43 7PZ 0.00025 -0.00028 0.00403 -0.00754 0.09423
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46 8D-1 -0.00006 0.00004 -0.00060 0.00283 -0.00092
47 8D+2 0.00002 -0.00018 -0.00410 -0.00552 0.00168
48 8D-2 -0.00003 0.00003 -0.00080 0.00136 0.00167
49 9D 0 0.00003 -0.00036 -0.00471 -0.00390 0.01604
50 9D+1 -0.00004 -0.00001 -0.00167 0.00174 0.00063
51 9D-1 0.00016 0.00015 0.00075 0.00578 0.00508
52 9D+2 0.00006 -0.00063 -0.00742 -0.00859 0.00731
53 9D-2 0.00005 -0.00002 -0.00091 0.00272 -0.00022
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90 2S -0.00020 0.00021 0.05304 -0.08460 0.19200
91 3S -0.00026 0.00019 0.00309 -0.01214 0.05996
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96 5PY -0.00018 -0.00012 0.00557 -0.00155 0.00853
97 5PZ -0.00003 -0.00007 -0.00531 0.00625 -0.01904
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99 6D+1 0.00003 -0.00006 -0.00033 0.00064 -0.00220
100 6D-1 0.00016 -0.00010 -0.00101 0.00092 -0.00262
101 6D+2 0.00007 0.00005 -0.00050 -0.00004 -0.00052
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104 2S -0.00025 0.00023 0.05150 -0.08712 -0.07552
105 3S -0.00030 0.00018 0.00268 -0.01036 -0.02290
106 4PX 0.00013 -0.00015 -0.00566 0.00925 0.00509
107 4PY -0.00004 -0.00001 0.00279 -0.00207 -0.00382
108 4PZ 0.00002 0.00000 0.00149 -0.00229 0.00242
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110 5PY -0.00009 -0.00002 0.00321 -0.00035 -0.00803
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116 6D-2 0.00012 -0.00008 -0.00092 0.00082 0.00224
6 7 8 9 10
O O O O V
Eigenvalues -- -0.66205 -0.59906 -0.41324 -0.40996 0.13948
1 1 N 1S -0.01778 -0.00154 0.04440 -0.03248 -0.04442
2 2S 0.04825 -0.00423 -0.12489 0.08557 0.10677
3 3S 0.01328 0.00211 -0.03677 0.02583 0.02598
4 4S 0.04502 -0.00731 -0.08172 0.13880 1.54548
5 5PX 0.16911 -0.09200 -0.09409 0.17640 -0.01190
6 5PY 0.01474 0.18166 -0.02858 0.09330 0.04202
7 5PZ 0.06980 -0.04162 0.19199 -0.10399 0.03893
8 6PX 0.20803 -0.11009 -0.12819 0.22258 -0.08842
9 6PY 0.01875 0.24213 -0.03485 0.12257 0.12925
10 6PZ 0.07814 -0.05194 0.24460 -0.13831 0.12756
11 7PX 0.10292 -0.05784 -0.13419 0.21278 -0.22002
12 7PY 0.01515 0.12879 -0.09055 0.10585 0.30802
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18 8D-2 -0.00112 -0.00557 0.00393 0.00443 0.00018
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20 9D+1 0.00397 0.00207 -0.00363 0.00765 0.03433
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27 10F+2 0.00098 -0.00033 -0.00001 0.00274 -0.00498
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33 3S -0.01328 0.00211 0.03677 0.02583 0.02598
34 4S -0.04502 -0.00731 0.08172 0.13880 1.54548
35 5PX 0.16911 0.09200 -0.09409 -0.17640 0.01190
36 5PY 0.01474 -0.18166 -0.02858 -0.09330 -0.04202
37 5PZ -0.06980 -0.04162 -0.19199 -0.10399 0.03893
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39 6PY 0.01875 -0.24213 -0.03485 -0.12257 -0.12925
40 6PZ -0.07814 -0.05194 -0.24460 -0.13831 0.12756
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42 7PY 0.01515 -0.12879 -0.09055 -0.10585 -0.30802
43 7PZ -0.02642 -0.02958 -0.22928 -0.14245 0.34437
44 8D 0 -0.00716 0.00122 -0.00506 0.00375 -0.00146
45 8D+1 0.00095 -0.00138 -0.00192 -0.00233 -0.00078
46 8D-1 0.00404 -0.00287 0.00591 -0.00517 0.00210
47 8D+2 0.00505 0.01284 0.00030 -0.00206 -0.00160
48 8D-2 0.00112 -0.00557 -0.00393 0.00443 0.00018
49 9D 0 -0.00925 0.00666 -0.00790 0.00355 0.02358
50 9D+1 0.00397 -0.00207 -0.00363 -0.00765 -0.03433
51 9D-1 0.00388 -0.00945 0.00748 -0.01327 -0.03891
52 9D+2 0.00638 0.02638 0.00128 -0.00362 0.03478
53 9D-2 0.00972 -0.00850 -0.00985 0.00174 -0.03255
54 10F 0 0.00062 0.00096 -0.00159 0.00053 0.00402
55 10F+1 -0.00036 -0.00020 0.00257 0.00086 -0.00618
56 10F-1 0.00019 0.00304 0.00173 0.00125 -0.00573
57 10F+2 -0.00098 -0.00033 0.00001 0.00274 -0.00498
58 10F-2 -0.00023 0.00055 0.00137 0.00185 0.00240
59 10F+3 -0.00250 0.00017 0.00180 -0.00122 0.00409
60 10F-3 -0.00046 0.00345 0.00123 0.00175 -0.00735
61 3 H 1S 0.08406 0.00797 0.08510 0.01870 -0.00492
62 2S 0.13922 0.00614 0.13103 0.04609 -0.31235
63 3S 0.04632 0.00199 0.06781 0.02580 -0.98119
64 4PX 0.00113 -0.00218 -0.00520 0.00441 -0.00293
65 4PY -0.00365 0.00428 -0.00429 0.00259 -0.00202
66 4PZ -0.00917 -0.00163 -0.00390 -0.00496 -0.00753
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91 3S -0.04632 0.00199 -0.06781 0.02580 -0.98119
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93 4PY -0.00365 -0.00428 -0.00429 -0.00259 0.00202
94 4PZ 0.00917 -0.00163 0.00390 -0.00496 -0.00753
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96 5PY -0.00810 -0.01125 0.00000 -0.00379 -0.07815
97 5PZ 0.01795 -0.00041 -0.00363 -0.01130 0.16947
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99 6D+1 0.00046 -0.00090 0.00256 0.00140 0.00685
100 6D-1 0.00276 0.00189 0.00123 0.00030 0.01050
101 6D+2 0.00060 0.00145 -0.00047 0.00007 0.00190
102 6D-2 -0.00001 -0.00041 -0.00075 -0.00048 -0.00173
103 6 H 1S 0.09950 0.10788 0.00740 -0.06898 -0.00005
104 2S 0.16134 0.17002 0.04352 -0.11501 -0.30355
105 3S 0.04803 0.06303 0.00711 -0.03644 -0.55414
106 4PX -0.00942 -0.01131 -0.00417 0.00379 -0.00200
107 4PY 0.00499 -0.00092 -0.00150 -0.00488 -0.00158
108 4PZ 0.00141 0.00184 -0.00511 -0.00512 0.00347
109 5PX -0.01766 -0.01641 -0.01336 -0.00038 0.14690
110 5PY 0.00800 -0.00411 0.00133 -0.00253 -0.03720
111 5PZ 0.00557 0.00550 -0.01240 -0.01320 -0.05506
112 6D 0 -0.00217 -0.00152 -0.00164 -0.00011 0.00601
113 6D+1 -0.00155 -0.00175 0.00190 0.00254 0.00587
114 6D-1 0.00068 -0.00018 -0.00029 -0.00063 -0.00185
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116 6D-2 -0.00268 0.00010 -0.00027 0.00145 0.00756
11 12 13 14 15
V V V V V
Eigenvalues -- 0.16979 0.21289 0.21443 0.39954 0.49358
1 1 N 1S -0.05243 0.01111 0.01361 0.05762 -0.00633
2 2S 0.13258 -0.02605 -0.02491 -0.10954 0.00125
3 3S 0.02572 -0.00717 -0.00355 -0.01514 0.00480
4 4S 1.93088 -0.35165 -0.49691 -1.52789 -0.23506
5 5PX -0.03600 0.06942 -0.06811 -0.02583 0.00604
6 5PY -0.00942 -0.00366 0.00556 0.17056 0.02549
7 5PZ 0.02332 0.06675 -0.05764 0.02552 -0.00498
8 6PX -0.13238 0.14036 -0.13814 -0.04527 0.23040
9 6PY 0.02099 -0.02170 -0.00053 0.29325 0.07941
10 6PZ 0.08576 0.10151 -0.16074 0.06626 0.17653
11 7PX -0.43574 0.66612 -0.57613 -0.07773 1.52066
12 7PY 0.12049 -0.02430 0.04599 2.08613 -0.08862
13 7PZ 0.30991 0.44906 -0.75574 0.24430 0.73748
14 8D 0 0.00245 -0.00340 -0.00066 -0.01338 -0.01466
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16 8D-1 -0.00084 -0.00401 -0.00338 -0.00118 -0.00700
17 8D+2 0.00436 0.00313 -0.00223 -0.02416 0.01471
18 8D-2 0.00303 0.00172 0.00274 0.00165 0.00957
19 9D 0 0.00196 0.04911 -0.07709 0.08236 0.16960
20 9D+1 0.03528 -0.00430 -0.01084 0.00559 0.00111
21 9D-1 0.03518 0.01300 -0.01770 0.04791 0.08202
22 9D+2 0.04052 -0.03983 0.05068 0.10553 -0.13176
23 9D-2 -0.03285 0.01759 -0.01889 -0.00820 0.02604
24 10F 0 0.00502 -0.00222 -0.00203 0.00300 0.00577
25 10F+1 0.00599 -0.00076 -0.00148 0.00358 -0.00452
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27 10F+2 -0.00269 -0.00016 -0.00086 -0.00086 0.00479
28 10F-2 0.00211 -0.00004 -0.00111 0.00360 0.00243
29 10F+3 -0.00211 0.00164 -0.00001 0.00200 0.01139
30 10F-3 0.00457 -0.00394 -0.00143 -0.01069 -0.01702
31 2 N 1S 0.05243 0.01111 -0.01361 -0.05762 -0.00633
32 2S -0.13258 -0.02605 0.02491 0.10954 0.00125
33 3S -0.02572 -0.00717 0.00355 0.01514 0.00480
34 4S -1.93088 -0.35165 0.49691 1.52789 -0.23506
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36 5PY -0.00942 0.00366 0.00556 0.17056 -0.02549
37 5PZ -0.02332 0.06675 0.05764 -0.02552 -0.00498
38 6PX -0.13238 -0.14036 -0.13814 -0.04527 -0.23040
39 6PY 0.02099 0.02170 -0.00053 0.29325 -0.07941
40 6PZ -0.08576 0.10151 0.16074 -0.06626 0.17653
41 7PX -0.43574 -0.66612 -0.57613 -0.07773 -1.52066
42 7PY 0.12049 0.02430 0.04599 2.08613 0.08862
43 7PZ -0.30991 0.44906 0.75574 -0.24430 0.73748
44 8D 0 -0.00245 -0.00340 0.00066 0.01338 -0.01466
45 8D+1 -0.00193 0.00061 -0.00002 -0.00357 0.00095
46 8D-1 -0.00084 0.00401 -0.00338 -0.00118 0.00700
47 8D+2 -0.00436 0.00313 0.00223 0.02416 0.01471
48 8D-2 -0.00303 0.00172 -0.00274 -0.00165 0.00957
49 9D 0 -0.00196 0.04911 0.07709 -0.08236 0.16960
50 9D+1 0.03528 0.00430 -0.01084 0.00559 -0.00111
51 9D-1 0.03518 -0.01300 -0.01770 0.04791 -0.08202
52 9D+2 -0.04052 -0.03983 -0.05068 -0.10553 -0.13176
53 9D-2 0.03285 0.01759 0.01889 0.00820 0.02604
54 10F 0 -0.00502 -0.00222 0.00203 -0.00300 0.00577
55 10F+1 0.00599 0.00076 -0.00148 0.00358 0.00452
56 10F-1 0.00410 -0.00128 -0.00332 -0.00634 -0.02204
57 10F+2 0.00269 -0.00016 0.00086 0.00086 0.00479
58 10F-2 -0.00211 -0.00004 0.00111 -0.00360 0.00243
59 10F+3 -0.00211 -0.00164 -0.00001 0.00200 -0.01139
60 10F-3 0.00457 0.00394 -0.00143 -0.01069 0.01702
61 3 H 1S -0.00556 -0.01530 0.00118 -0.00916 -0.04528
62 2S -0.29828 -0.06583 0.26685 -0.19853 -1.20443
63 3S -0.86358 -1.08405 1.63258 -0.69581 0.15333
64 4PX -0.00650 0.00156 0.00035 0.00108 0.01678
65 4PY -0.00300 -0.00383 0.00780 0.01400 0.00219
66 4PZ -0.00519 -0.00924 0.01110 -0.00245 0.03568
67 5PX 0.07102 0.01010 -0.03330 -0.00978 0.05011
68 5PY 0.03894 0.03108 -0.10020 0.02099 0.17012
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75 4 H 1S -0.00888 0.00997 -0.00551 -0.02664 0.01970
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77 3S -1.15883 1.46539 -1.27216 -0.30689 -0.12947
78 4PX 0.00757 -0.01231 0.01069 -0.00002 0.03632
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81 5PX -0.21137 0.14314 -0.12877 -0.01076 0.22230
82 5PY 0.05823 -0.05066 0.06233 -0.00788 -0.19498
83 5PZ -0.07043 0.03196 -0.01447 0.00933 0.11033
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87 6D+2 -0.01151 0.00656 -0.00392 0.00023 0.01668
88 6D-2 0.00743 -0.00537 0.00643 0.00715 -0.02221
89 5 H 1S 0.00556 -0.01530 -0.00118 0.00916 -0.04528
90 2S 0.29828 -0.06583 -0.26685 0.19853 -1.20443
91 3S 0.86358 -1.08405 -1.63258 0.69581 0.15333
92 4PX -0.00650 -0.00156 0.00035 0.00108 -0.01678
93 4PY -0.00300 0.00383 0.00780 0.01400 -0.00219
94 4PZ 0.00519 -0.00924 -0.01110 0.00245 0.03568
95 5PX 0.07102 -0.01010 -0.03330 -0.00978 -0.05011
96 5PY 0.03894 -0.03108 -0.10020 0.02099 -0.17012
97 5PZ -0.14936 0.06932 0.19181 -0.06686 0.13648
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99 6D+1 -0.00518 0.00338 0.00689 0.00004 0.01786
100 6D-1 -0.00560 0.00140 0.01161 -0.00950 0.01885
101 6D+2 0.00086 0.00026 0.00254 0.00205 0.01279
102 6D-2 0.00148 -0.00097 -0.00338 0.00111 -0.00808
103 6 H 1S 0.00888 0.00997 0.00551 0.02664 0.01970
104 2S 0.39844 0.18450 0.12850 0.14746 1.49267
105 3S 1.15883 1.46539 1.27216 0.30689 -0.12947
106 4PX 0.00757 0.01231 0.01069 -0.00002 -0.03632
107 4PY -0.00454 -0.00313 -0.00493 0.01383 0.00618
108 4PZ -0.00494 -0.00053 0.00142 0.00028 0.01019
109 5PX -0.21137 -0.14314 -0.12877 -0.01076 -0.22230
110 5PY 0.05823 0.05066 0.06233 -0.00788 0.19498
111 5PZ 0.07043 0.03196 0.01447 -0.00933 0.11033
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113 6D+1 -0.00678 -0.00566 -0.00536 0.00109 -0.01619
114 6D-1 0.00062 0.00197 0.00213 -0.00051 0.01209
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116 6D-2 -0.00743 -0.00537 -0.00643 -0.00715 -0.02221
16 17 18 19 20
V V V V V
Eigenvalues -- 0.54238 0.56032 0.58923 0.61464 0.62145
1 1 N 1S -0.00978 -0.03000 -0.01088 0.06243 0.04068
2 2S 0.17642 0.09555 0.01934 -0.19391 0.00983
3 3S 0.01285 0.00117 -0.05595 -0.09083 -0.03326
4 4S 1.01346 1.74612 4.56545 2.83746 2.32125
5 5PX 0.01090 -0.00625 0.07827 0.07376 0.12655
6 5PY -0.03847 -0.00281 0.01749 0.09058 -0.05971
7 5PZ 0.01640 -0.08577 -0.04745 -0.11883 -0.12024
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9 6PY -0.26289 0.05904 0.18711 0.20136 0.11395
10 6PZ 0.05264 -0.15820 0.03685 -0.12783 -0.06407
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12 7PY 0.94630 -0.58184 -1.09902 -0.59580 0.41924
13 7PZ 0.31638 -0.31870 1.69063 0.59863 0.96341
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36 5PY 0.03847 -0.00281 0.01749 0.09058 0.05971
37 5PZ 0.01640 0.08577 0.04745 0.11883 -0.12024
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39 6PY 0.26289 0.05904 0.18711 0.20136 -0.11395
40 6PZ 0.05264 0.15820 -0.03685 0.12783 -0.06407
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43 7PZ 0.31638 0.31870 -1.69063 -0.59863 0.96341
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45 8D+1 0.01138 -0.00445 -0.00979 0.00981 -0.01034
46 8D-1 0.01251 0.00623 0.01005 0.00704 0.00316
47 8D+2 -0.02673 0.00734 -0.01100 -0.00556 -0.00565
48 8D-2 0.00083 -0.01421 0.00879 -0.00097 -0.00511
49 9D 0 0.00371 0.08118 -0.08294 0.06155 0.07946
50 9D+1 -0.04561 0.02698 0.12321 0.08952 -0.08359
51 9D-1 -0.02885 -0.05952 0.03311 0.02369 -0.18086
52 9D+2 0.04974 -0.07434 -0.04011 0.05577 0.10493
53 9D-2 -0.02233 0.05294 0.06954 0.10484 0.00243
54 10F 0 0.00533 -0.00286 -0.02397 -0.00262 0.01162
55 10F+1 -0.00779 0.01143 0.02263 0.00770 -0.01282
56 10F-1 -0.00190 -0.00809 0.01577 0.00904 -0.01892
57 10F+2 -0.00737 0.00713 0.01209 0.00596 -0.00543
58 10F-2 0.00285 -0.00758 -0.01669 0.00435 -0.00074
59 10F+3 0.00396 -0.00690 -0.01377 -0.00349 0.00388
60 10F-3 -0.00153 0.01253 0.01102 0.01881 -0.00753
61 3 H 1S -0.05077 0.04226 -0.01071 0.08037 0.05846
62 2S -0.93988 0.19047 -2.02380 -0.07054 -0.94911
63 3S 0.18344 -0.00339 0.09730 -0.68498 -0.71733
64 4PX -0.00234 -0.00161 0.01566 -0.01626 -0.00580
65 4PY 0.01017 -0.01080 0.00603 -0.00667 -0.00911
66 4PZ 0.01578 -0.01323 0.03223 -0.00955 0.01069
67 5PX 0.01624 -0.08221 -0.01463 0.27201 0.30980
68 5PY 0.01394 0.12149 0.35363 0.22315 0.28278
69 5PZ -0.00029 0.08717 0.34687 0.36100 0.56294
70 6D 0 0.00020 0.00082 -0.02381 -0.01070 -0.02956
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73 6D+2 -0.00372 -0.00009 0.00657 -0.00302 0.00340
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76 2S -0.83616 -1.59583 -0.97876 -0.48675 -0.61180
77 3S -0.00038 0.27701 -0.37739 -0.64842 -0.44360
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79 4PY 0.01277 0.01064 -0.01015 -0.00447 -0.00407
80 4PZ -0.00144 -0.01502 -0.00267 0.01196 0.00737
81 5PX -0.06079 -0.10683 -0.43144 -0.40193 -0.43428
82 5PY 0.03994 0.00668 0.30458 0.15948 0.20703
83 5PZ 0.02694 -0.02113 0.01448 -0.30122 -0.23199
84 6D 0 -0.00739 0.01243 0.01858 0.01034 0.00236
85 6D+1 0.00278 -0.01166 -0.00378 -0.01767 -0.01858
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87 6D+2 -0.00288 -0.01628 -0.02600 -0.02088 -0.01124
88 6D-2 0.00469 0.00896 0.02445 0.00787 0.01874
89 5 H 1S -0.05077 -0.04226 0.01071 -0.08037 0.05846
90 2S -0.93988 -0.19047 2.02380 0.07054 -0.94911
91 3S 0.18344 0.00339 -0.09730 0.68498 -0.71733
92 4PX 0.00234 -0.00161 0.01566 -0.01626 0.00580
93 4PY -0.01017 -0.01080 0.00603 -0.00667 0.00911
94 4PZ 0.01578 0.01323 -0.03223 0.00955 0.01069
95 5PX -0.01624 -0.08221 -0.01463 0.27201 -0.30980
96 5PY -0.01394 0.12149 0.35363 0.22315 -0.28278
97 5PZ -0.00029 -0.08717 -0.34687 -0.36100 0.56294
98 6D 0 0.00020 -0.00082 0.02381 0.01070 -0.02956
99 6D+1 -0.00134 0.00311 -0.01027 -0.01371 0.02526
100 6D-1 0.00418 -0.00842 -0.03577 -0.01157 0.02524
101 6D+2 -0.00372 0.00009 -0.00657 0.00302 0.00340
102 6D-2 0.00042 -0.00797 0.00633 0.00744 -0.01296
103 6 H 1S -0.02279 0.08147 -0.04921 -0.05896 0.06208
104 2S -0.83616 1.59583 0.97876 0.48675 -0.61180
105 3S -0.00038 -0.27701 0.37739 0.64842 -0.44360
106 4PX 0.01019 -0.03736 -0.01075 -0.00352 -0.00389
107 4PY -0.01277 0.01064 -0.01015 -0.00447 0.00407
108 4PZ -0.00144 0.01502 0.00267 -0.01196 0.00737
109 5PX 0.06079 -0.10683 -0.43144 -0.40193 0.43428
110 5PY -0.03994 0.00668 0.30458 0.15948 -0.20703
111 5PZ 0.02694 0.02113 -0.01448 0.30122 -0.23199
112 6D 0 -0.00739 -0.01243 -0.01858 -0.01034 0.00236
113 6D+1 -0.00278 -0.01166 -0.00378 -0.01767 0.01858
114 6D-1 0.00331 0.00346 0.00176 0.00690 -0.00702
115 6D+2 -0.00288 0.01628 0.02600 0.02088 -0.01124
116 6D-2 0.00469 -0.00896 -0.02445 -0.00787 0.01874
21 22 23 24 25
V V V V V
Eigenvalues -- 0.66190 0.72320 0.72393 0.75285 0.77604
1 1 N 1S 0.03511 -0.02467 -0.02884 0.02516 0.02675
2 2S -0.05427 0.01880 0.12165 -0.03135 -0.19259
3 3S -0.01931 0.01788 0.03132 -0.01081 -0.07209
4 4S 0.45417 -1.30643 -0.69647 1.04911 2.28628
5 5PX -0.10900 -0.14363 -0.09856 -0.05332 -0.07350
6 5PY -0.09490 0.10043 0.05291 -0.20275 -0.01446
7 5PZ -0.02926 -0.10046 -0.12761 -0.10689 -0.06765
8 6PX -0.11626 0.20972 0.21123 -0.08506 -0.28847
9 6PY -0.29444 0.05454 0.16750 -0.13337 0.15236
10 6PZ 0.20205 0.01425 -0.18150 0.23408 0.18180
11 7PX 1.00063 1.71659 0.81962 0.59845 0.29366
12 7PY 0.51132 -0.76446 -0.41338 1.90501 0.82521
13 7PZ 0.38753 1.56731 0.93546 1.56491 0.69824
14 8D 0 -0.01157 -0.01061 -0.00197 -0.00928 0.00357
15 8D+1 -0.00027 0.00296 -0.01010 -0.00230 0.00533
16 8D-1 0.00760 0.01388 0.00722 -0.00274 -0.01704
17 8D+2 -0.00632 0.00775 0.00096 -0.00268 0.00849
18 8D-2 0.01925 -0.00200 -0.00236 0.00469 0.00304
19 9D 0 0.16092 0.25911 0.21619 0.38681 0.13869
20 9D+1 0.04544 -0.08030 0.01074 0.10154 0.04520
21 9D-1 0.12254 0.02259 0.14746 0.19665 0.09404
22 9D+2 -0.07591 -0.39205 -0.14897 0.14946 -0.00194
23 9D-2 -0.08473 0.23271 0.14941 0.07397 -0.03565
24 10F 0 0.01233 -0.00334 0.00669 0.02182 0.00104
25 10F+1 -0.00163 -0.01504 -0.00151 0.01334 0.01263
26 10F-1 0.00552 0.01570 0.01586 0.01026 0.01777
27 10F+2 0.00428 0.00776 0.00446 -0.00258 -0.01555
28 10F-2 0.00100 -0.00909 0.00040 0.01495 0.01221
29 10F+3 0.00038 0.02227 0.00976 0.00001 -0.01076
30 10F-3 -0.00290 -0.00857 -0.01338 -0.01402 0.01004
31 2 N 1S 0.03511 0.02467 -0.02884 -0.02516 0.02675
32 2S -0.05427 -0.01880 0.12165 0.03135 -0.19259
33 3S -0.01931 -0.01788 0.03132 0.01081 -0.07209
34 4S 0.45417 1.30643 -0.69647 -1.04911 2.28628
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36 5PY 0.09490 0.10043 -0.05291 -0.20275 0.01446
37 5PZ -0.02926 0.10046 -0.12761 0.10689 -0.06765
38 6PX 0.11626 0.20972 -0.21123 -0.08506 0.28847
39 6PY 0.29444 0.05454 -0.16750 -0.13337 -0.15236
40 6PZ 0.20205 -0.01425 -0.18150 -0.23408 0.18180
41 7PX -1.00063 1.71659 -0.81962 0.59845 -0.29366
42 7PY -0.51132 -0.76446 0.41338 1.90501 -0.82521
43 7PZ 0.38753 -1.56731 0.93546 -1.56491 0.69824
44 8D 0 -0.01157 0.01061 -0.00197 0.00928 0.00357
45 8D+1 0.00027 0.00296 0.01010 -0.00230 -0.00533
46 8D-1 -0.00760 0.01388 -0.00722 -0.00274 0.01704
47 8D+2 -0.00632 -0.00775 0.00096 0.00268 0.00849
48 8D-2 0.01925 0.00200 -0.00236 -0.00469 0.00304
49 9D 0 0.16092 -0.25911 0.21619 -0.38681 0.13869
50 9D+1 -0.04544 -0.08030 -0.01074 0.10154 -0.04520
51 9D-1 -0.12254 0.02259 -0.14746 0.19665 -0.09404
52 9D+2 -0.07591 0.39205 -0.14897 -0.14946 -0.00194
53 9D-2 -0.08473 -0.23271 0.14941 -0.07397 -0.03565
54 10F 0 0.01233 0.00334 0.00669 -0.02182 0.00104
55 10F+1 0.00163 -0.01504 0.00151 0.01334 -0.01263
56 10F-1 -0.00552 0.01570 -0.01586 0.01026 -0.01777
57 10F+2 0.00428 -0.00776 0.00446 0.00258 -0.01555
58 10F-2 0.00100 0.00909 0.00040 -0.01495 0.01221
59 10F+3 -0.00038 0.02227 -0.00976 0.00001 0.01076
60 10F-3 0.00290 -0.00857 0.01338 -0.01402 -0.01004
61 3 H 1S 0.06847 0.00721 0.01141 0.04227 -0.00097
62 2S -0.22731 -0.62333 -0.51575 -1.47683 -1.12422
63 3S -0.69181 -0.62350 -0.68956 -1.63883 -0.78701
64 4PX 0.00353 0.00303 0.01192 0.01473 0.00720
65 4PY -0.01431 -0.00146 -0.00733 0.01957 0.05195
66 4PZ 0.01013 0.01341 0.01318 0.02092 0.00389
67 5PX 0.11321 0.11001 -0.11488 0.14701 0.16399
68 5PY 0.43345 0.26644 0.27156 0.25802 -0.32605
69 5PZ 0.33255 0.20755 0.31403 0.92209 0.73880
70 6D 0 -0.01078 -0.00941 -0.01916 -0.05250 -0.04853
71 6D+1 -0.01412 -0.01275 -0.00383 -0.02665 -0.02774
72 6D-1 -0.02328 -0.01962 -0.01795 -0.04665 -0.02080
73 6D+2 0.00872 0.00974 0.01432 0.00399 -0.01363
74 6D-2 -0.00487 -0.01419 -0.00712 -0.01044 0.00203
75 4 H 1S -0.01164 -0.04135 -0.06380 0.00718 0.01114
76 2S 0.49185 1.77322 0.41826 0.00453 -0.61138
77 3S 0.27459 1.57589 1.19786 0.07291 0.03163
78 4PX 0.00659 0.03006 0.01156 0.00618 -0.01935
79 4PY 0.00476 -0.00891 -0.00630 0.01056 0.00772
80 4PZ 0.00442 0.02194 -0.00341 -0.00410 0.00960
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87 6D+2 -0.00373 0.04742 0.03978 -0.00528 -0.02121
88 6D-2 -0.02073 -0.04493 -0.01473 0.00174 0.00769
89 5 H 1S 0.06847 -0.00721 0.01141 -0.04227 -0.00097
90 2S -0.22731 0.62333 -0.51575 1.47683 -1.12422
91 3S -0.69181 0.62350 -0.68956 1.63883 -0.78701
92 4PX -0.00353 0.00303 -0.01192 0.01473 -0.00720
93 4PY 0.01431 -0.00146 0.00733 0.01957 -0.05195
94 4PZ 0.01013 -0.01341 0.01318 -0.02092 0.00389
95 5PX -0.11321 0.11001 0.11488 0.14701 -0.16399
96 5PY -0.43345 0.26644 -0.27156 0.25802 0.32605
97 5PZ 0.33255 -0.20755 0.31403 -0.92209 0.73880
98 6D 0 -0.01078 0.00941 -0.01916 0.05250 -0.04853
99 6D+1 0.01412 -0.01275 0.00383 -0.02665 0.02774
100 6D-1 0.02328 -0.01962 0.01795 -0.04665 0.02080
101 6D+2 0.00872 -0.00974 0.01432 -0.00399 -0.01363
102 6D-2 -0.00487 0.01419 -0.00712 0.01044 0.00203
103 6 H 1S -0.01164 0.04135 -0.06380 -0.00718 0.01114
104 2S 0.49185 -1.77322 0.41826 -0.00453 -0.61138
105 3S 0.27459 -1.57589 1.19786 -0.07291 0.03163
106 4PX -0.00659 0.03006 -0.01156 0.00618 0.01935
107 4PY -0.00476 -0.00891 0.00630 0.01056 -0.00772
108 4PZ 0.00442 -0.02194 -0.00341 0.00410 0.00960
109 5PX -0.11935 1.02279 -0.61858 -0.07318 0.08827
110 5PY 0.24273 -0.32989 0.14081 -0.14430 0.03095
111 5PZ 0.02060 -0.10403 0.28397 -0.04364 -0.25000
112 6D 0 -0.01234 0.04173 -0.01457 0.00284 0.00862
113 6D+1 -0.00946 0.03229 -0.02694 0.00465 0.02140
114 6D-1 0.00405 -0.00711 0.00530 -0.00852 0.00700
115 6D+2 -0.00373 -0.04742 0.03978 0.00528 -0.02121
116 6D-2 -0.02073 0.04493 -0.01473 -0.00174 0.00769
26 27 28 29 30
V V V V V
Eigenvalues -- 0.78106 0.83161 0.91238 1.09974 1.15505
1 1 N 1S 0.02547 0.03658 0.02900 0.00389 0.00481
2 2S -0.19845 -0.25789 -0.25459 -0.13184 0.07059
3 3S -0.08272 -0.09909 -0.12346 -0.07904 0.01994
4 4S 1.97097 2.60388 3.65565 2.64146 -1.00348
5 5PX -0.06011 0.04890 -0.01060 -0.02154 0.01382
6 5PY 0.07655 -0.01665 0.12498 0.04092 0.06211
7 5PZ -0.00004 0.01706 0.01835 0.01316 -0.03039
8 6PX -0.14814 -0.20912 -0.26174 -0.25644 0.24355
9 6PY 0.01597 0.25244 0.20440 0.33822 0.17474
10 6PZ 0.11832 0.16009 0.25360 0.10831 -0.04231
11 7PX 0.29611 -0.45766 0.23376 -2.11597 -0.31004
12 7PY -1.84412 0.32733 -1.62709 0.60825 1.18949
13 7PZ -0.97124 -0.13893 -0.31712 0.45850 0.12443
14 8D 0 0.02053 0.00276 0.00605 0.00165 0.00587
15 8D+1 -0.00979 -0.02034 -0.00123 0.01438 0.00049
16 8D-1 -0.00180 0.00872 0.00780 -0.00061 -0.01515
17 8D+2 0.00748 0.00722 0.02556 0.00336 -0.00051
18 8D-2 -0.01881 0.00256 0.00613 0.02012 0.00415
19 9D 0 -0.13177 0.01830 -0.10985 -0.03621 0.01240
20 9D+1 0.06166 0.23488 0.01118 0.02495 -0.01351
21 9D-1 0.04201 0.02596 0.01638 0.03093 0.10597
22 9D+2 -0.12815 0.22114 -0.24663 0.17334 -0.14171
23 9D-2 0.01115 -0.11383 0.09979 -0.26350 0.00598
24 10F 0 -0.00016 0.02537 0.01198 0.02053 -0.00427
25 10F+1 0.00722 0.02518 0.00439 0.01120 -0.01250
26 10F-1 0.01955 0.00903 0.02861 0.00194 0.01605
27 10F+2 -0.00376 -0.01417 -0.00956 -0.00583 -0.00245
28 10F-2 0.01509 0.02292 0.01742 0.00213 -0.00020
29 10F+3 -0.01473 -0.01713 0.00496 -0.01643 0.00491
30 10F-3 0.01239 0.02569 0.04042 0.02643 -0.00358
31 2 N 1S -0.02547 0.03658 -0.02900 0.00389 -0.00481
32 2S 0.19845 -0.25789 0.25459 -0.13184 -0.07059
33 3S 0.08272 -0.09909 0.12346 -0.07904 -0.01994
34 4S -1.97097 2.60388 -3.65565 2.64146 1.00348
35 5PX -0.06011 -0.04890 -0.01060 0.02154 0.01382
36 5PY 0.07655 0.01665 0.12498 -0.04092 0.06211
37 5PZ 0.00004 0.01706 -0.01835 0.01316 0.03039
38 6PX -0.14814 0.20912 -0.26174 0.25644 0.24355
39 6PY 0.01597 -0.25244 0.20440 -0.33822 0.17474
40 6PZ -0.11832 0.16009 -0.25360 0.10831 0.04231
41 7PX 0.29611 0.45766 0.23376 2.11597 -0.31004
42 7PY -1.84412 -0.32733 -1.62709 -0.60825 1.18949
43 7PZ 0.97124 -0.13893 0.31712 0.45850 -0.12443
44 8D 0 -0.02053 0.00276 -0.00605 0.00165 -0.00587
45 8D+1 -0.00979 0.02034 -0.00123 -0.01438 0.00049
46 8D-1 -0.00180 -0.00872 0.00780 0.00061 -0.01515
47 8D+2 -0.00748 0.00722 -0.02556 0.00336 0.00051
48 8D-2 0.01881 0.00256 -0.00613 0.02012 -0.00415
49 9D 0 0.13177 0.01830 0.10985 -0.03621 -0.01240
50 9D+1 0.06166 -0.23488 0.01118 -0.02495 -0.01351
51 9D-1 0.04201 -0.02596 0.01638 -0.03093 0.10597
52 9D+2 0.12815 0.22114 0.24663 0.17334 0.14171
53 9D-2 -0.01115 -0.11383 -0.09979 -0.26350 -0.00598
54 10F 0 0.00016 0.02537 -0.01198 0.02053 0.00427
55 10F+1 0.00722 -0.02518 0.00439 -0.01120 -0.01250
56 10F-1 0.01955 -0.00903 0.02861 -0.00194 0.01605
57 10F+2 0.00376 -0.01417 0.00956 -0.00583 0.00245
58 10F-2 -0.01509 0.02292 -0.01742 0.00213 0.00020
59 10F+3 -0.01473 0.01713 0.00496 0.01643 0.00491
60 10F-3 0.01239 -0.02569 0.04042 -0.02643 -0.00358
61 3 H 1S 0.01595 -0.00114 0.01609 0.00853 -0.00998
62 2S 0.44213 -0.73491 -0.51836 -0.95286 -0.32789
63 3S 0.09391 -0.17618 -0.00910 -0.10884 -0.04073
64 4PX 0.02278 0.02927 0.00167 -0.03622 -0.02701
65 4PY -0.00369 0.00831 -0.00589 -0.00961 0.05104
66 4PZ -0.00814 0.01911 0.01591 0.02962 -0.01878
67 5PX -0.38177 -0.34175 0.12939 0.68438 0.43008
68 5PY 0.00861 0.20780 0.22552 0.24512 -0.81880
69 5PZ 0.29402 0.36142 0.20928 -0.08429 0.46550
70 6D 0 -0.03327 -0.03494 -0.03279 -0.00295 -0.02011
71 6D+1 0.01265 0.00683 -0.02105 -0.03459 -0.01722
72 6D-1 -0.00617 -0.03559 -0.01652 -0.02075 0.01136
73 6D+2 0.01024 0.01986 0.01240 -0.00651 -0.00376
74 6D-2 0.00188 0.00576 0.00454 -0.00789 -0.00353
75 4 H 1S 0.00959 -0.00501 0.01493 -0.01074 -0.00962
76 2S -0.03675 -1.17470 -0.46502 -2.23176 0.04022
77 3S 0.24146 -0.74206 0.14582 -0.27365 -0.10272
78 4PX -0.01378 -0.02711 0.01356 -0.03705 0.01373
79 4PY -0.02874 0.02502 0.03063 0.04411 -0.00154
80 4PZ -0.02258 -0.03176 -0.02667 0.00805 -0.02708
81 5PX 0.07017 -0.78028 -0.50244 -0.51987 0.16561
82 5PY 0.48538 -0.00023 -0.29155 -0.51814 -0.12862
83 5PZ 0.24946 0.32359 0.27176 -0.45453 0.40061
84 6D 0 0.02025 0.04627 0.02351 0.00908 -0.01492
85 6D+1 0.00870 0.00068 -0.00664 -0.03898 0.00370
86 6D-1 -0.00130 0.00044 -0.00793 -0.00270 -0.01791
87 6D+2 0.00664 -0.05694 -0.03384 -0.05086 0.01391
88 6D-2 0.01756 0.03442 0.00543 0.00609 -0.01623
89 5 H 1S -0.01595 -0.00114 -0.01609 0.00853 0.00998
90 2S -0.44213 -0.73491 0.51836 -0.95286 0.32789
91 3S -0.09391 -0.17618 0.00910 -0.10884 0.04073
92 4PX 0.02278 -0.02927 0.00167 0.03622 -0.02701
93 4PY -0.00369 -0.00831 -0.00589 0.00961 0.05104
94 4PZ 0.00814 0.01911 -0.01591 0.02962 0.01878
95 5PX -0.38177 0.34175 0.12939 -0.68438 0.43008
96 5PY 0.00861 -0.20780 0.22552 -0.24512 -0.81880
97 5PZ -0.29402 0.36142 -0.20928 -0.08429 -0.46550
98 6D 0 0.03327 -0.03494 0.03279 -0.00295 0.02011
99 6D+1 0.01265 -0.00683 -0.02105 0.03459 -0.01722
100 6D-1 -0.00617 0.03559 -0.01652 0.02075 0.01136
101 6D+2 -0.01024 0.01986 -0.01240 -0.00651 0.00376
102 6D-2 -0.00188 0.00576 -0.00454 -0.00789 0.00353
103 6 H 1S -0.00959 -0.00501 -0.01493 -0.01074 0.00962
104 2S 0.03675 -1.17470 0.46502 -2.23176 -0.04022
105 3S -0.24146 -0.74206 -0.14582 -0.27365 0.10272
106 4PX -0.01378 0.02711 0.01356 0.03705 0.01373
107 4PY -0.02874 -0.02502 0.03063 -0.04411 -0.00154
108 4PZ 0.02258 -0.03176 0.02667 0.00805 0.02708
109 5PX 0.07017 0.78028 -0.50244 0.51987 0.16561
110 5PY 0.48538 0.00023 -0.29155 0.51814 -0.12862
111 5PZ -0.24946 0.32359 -0.27176 -0.45453 -0.40061
112 6D 0 -0.02025 0.04627 -0.02351 0.00908 0.01492
113 6D+1 0.00870 -0.00068 -0.00664 0.03898 0.00370
114 6D-1 -0.00130 -0.00044 -0.00793 0.00270 -0.01791
115 6D+2 -0.00664 -0.05694 0.03384 -0.05086 -0.01391
116 6D-2 -0.01756 0.03442 -0.00543 0.00609 0.01623
31 32 33 34 35
V V V V V
Eigenvalues -- 1.15512 1.17718 1.30624 1.35238 1.40755
1 1 N 1S -0.00722 0.00485 -0.01302 -0.01296 -0.00455
2 2S 0.14106 -0.24212 -0.20087 0.39972 0.10730
3 3S 0.05274 -0.17134 -0.14571 0.14935 0.04217
4 4S -0.68528 7.00546 7.40917 -1.39723 -0.22196
5 5PX 0.03615 -0.01184 -0.03622 -0.00874 0.05106
6 5PY 0.01067 0.04113 -0.05753 0.01503 0.01588
7 5PZ 0.00200 0.04753 0.04256 -0.03745 0.02665
8 6PX 0.22842 -0.28363 -0.40535 -0.06691 0.49002
9 6PY -0.08554 0.25020 -0.05750 -0.20988 0.05041
10 6PZ -0.07082 0.50453 0.39913 -0.44932 0.37932
11 7PX 0.73480 -0.30256 -1.46594 -0.37840 -0.26245
12 7PY 0.29857 -0.86823 -2.26569 0.68311 -0.15519
13 7PZ 0.33684 2.40288 0.49515 -0.91845 -0.16760
14 8D 0 0.00435 0.01429 0.00802 -0.00465 0.00523
15 8D+1 0.00149 0.00423 0.00651 -0.00276 -0.00291
16 8D-1 -0.00581 -0.00976 0.00005 -0.00091 -0.00147
17 8D+2 -0.00107 0.01416 0.00922 0.00781 -0.00628
18 8D-2 0.00880 0.00030 0.00756 0.00885 0.00335
19 9D 0 -0.11231 -0.02463 -0.02226 -0.13828 -0.23928
20 9D+1 -0.09579 0.21527 0.07950 -0.13931 -0.03716
21 9D-1 -0.02965 0.23399 0.08269 -0.26946 -0.33358
22 9D+2 -0.09951 -0.04940 0.04939 -0.23091 0.12928
23 9D-2 -0.02713 0.04764 -0.08749 -0.00215 -0.03828
24 10F 0 -0.01979 0.01916 0.02917 -0.02208 -0.01088
25 10F+1 -0.00202 0.03724 0.01843 -0.03481 0.00001
26 10F-1 -0.01102 0.04792 0.02780 -0.02205 -0.01136
27 10F+2 0.01535 -0.00434 -0.01380 0.00594 0.01199
28 10F-2 -0.00075 0.01442 0.00683 -0.00495 -0.00440
29 10F+3 0.00879 -0.02010 -0.02207 0.01733 -0.00122
30 10F-3 -0.00261 0.03662 0.02166 -0.00476 0.00101
31 2 N 1S -0.00722 -0.00485 0.01302 -0.01296 -0.00455
32 2S 0.14106 0.24212 0.20087 0.39972 0.10730
33 3S 0.05274 0.17134 0.14571 0.14935 0.04217
34 4S -0.68528 -7.00546 -7.40917 -1.39723 -0.22196
35 5PX -0.03615 -0.01184 -0.03622 0.00874 -0.05106
36 5PY -0.01067 0.04113 -0.05753 -0.01503 -0.01588
37 5PZ 0.00200 -0.04753 -0.04256 -0.03745 0.02665
38 6PX -0.22842 -0.28363 -0.40535 0.06691 -0.49002
39 6PY 0.08554 0.25020 -0.05750 0.20988 -0.05041
40 6PZ -0.07082 -0.50453 -0.39913 -0.44932 0.37932
41 7PX -0.73480 -0.30256 -1.46594 0.37840 0.26245
42 7PY -0.29857 -0.86823 -2.26569 -0.68311 0.15519
43 7PZ 0.33684 -2.40288 -0.49515 -0.91845 -0.16760
44 8D 0 0.00435 -0.01429 -0.00802 -0.00465 0.00523
45 8D+1 -0.00149 0.00423 0.00651 0.00276 0.00291
46 8D-1 0.00581 -0.00976 0.00005 0.00091 0.00147
47 8D+2 -0.00107 -0.01416 -0.00922 0.00781 -0.00628
48 8D-2 0.00880 -0.00030 -0.00756 0.00885 0.00335
49 9D 0 -0.11231 0.02463 0.02226 -0.13828 -0.23928
50 9D+1 0.09579 0.21527 0.07950 0.13931 0.03716
51 9D-1 0.02965 0.23399 0.08269 0.26946 0.33358
52 9D+2 -0.09951 0.04940 -0.04939 -0.23091 0.12928
53 9D-2 -0.02713 -0.04764 0.08749 -0.00215 -0.03828
54 10F 0 -0.01979 -0.01916 -0.02917 -0.02208 -0.01088
55 10F+1 0.00202 0.03724 0.01843 0.03481 -0.00001
56 10F-1 0.01102 0.04792 0.02780 0.02205 0.01136
57 10F+2 0.01535 0.00434 0.01380 0.00594 0.01199
58 10F-2 -0.00075 -0.01442 -0.00683 -0.00495 -0.00440
59 10F+3 -0.00879 -0.02010 -0.02207 -0.01733 0.00122
60 10F-3 0.00261 0.03662 0.02166 0.00476 -0.00101
61 3 H 1S 0.00649 0.01807 -0.00113 0.02091 -0.08438
62 2S 0.06725 -3.06642 -1.49557 1.50014 0.15730
63 3S -0.02842 -0.43727 -0.02672 0.26401 -0.42075
64 4PX 0.04950 0.02009 -0.04908 -0.02035 -0.02173
65 4PY -0.01032 0.03131 -0.00802 0.02325 -0.03195
66 4PZ -0.03012 0.03938 0.03530 -0.05906 -0.07790
67 5PX -0.72275 0.06224 0.99260 0.13339 0.20890
68 5PY -0.03282 -0.02510 0.48936 -0.73090 0.39712
69 5PZ 0.05316 0.86662 0.24362 -0.28571 0.79081
70 6D 0 0.01228 -0.06996 -0.03820 0.05492 -0.01581
71 6D+1 0.00679 -0.03332 -0.03313 0.01605 0.00215
72 6D-1 0.01715 -0.03450 -0.03666 0.05309 -0.01799
73 6D+2 -0.01216 0.00629 0.00324 -0.02041 0.01149
74 6D-2 0.01588 0.00632 -0.00169 0.02528 -0.01034
75 4 H 1S -0.01468 0.00940 -0.01578 0.02455 0.03973
76 2S 0.69343 -1.61586 -2.30537 0.07476 0.12984
77 3S 0.12231 -0.15813 -0.42609 -0.12522 0.41226
78 4PX 0.02387 -0.03775 -0.04356 0.06695 -0.03951
79 4PY 0.02640 0.01556 -0.04314 0.02169 0.00705
80 4PZ 0.04620 0.05393 -0.00847 -0.02453 -0.01804
81 5PX 0.05677 -0.34697 -0.38005 -0.55448 0.66175
82 5PY -0.54523 0.12789 0.93628 -0.62905 -0.17477
83 5PZ -0.61281 -0.97846 -0.15632 0.47207 0.26494
84 6D 0 -0.01564 0.02607 0.02733 -0.00247 -0.02544
85 6D+1 -0.00892 -0.03566 -0.03227 0.00266 0.00892
86 6D-1 -0.00106 0.00504 0.00031 -0.01297 -0.01122
87 6D+2 0.00751 -0.03011 -0.03252 0.00823 0.02845
88 6D-2 -0.02548 0.02751 0.03708 -0.03242 -0.02058
89 5 H 1S 0.00649 -0.01807 0.00113 0.02091 -0.08438
90 2S 0.06725 3.06642 1.49557 1.50014 0.15730
91 3S -0.02842 0.43727 0.02672 0.26401 -0.42075
92 4PX -0.04950 0.02009 -0.04908 0.02035 0.02173
93 4PY 0.01032 0.03131 -0.00802 -0.02325 0.03195
94 4PZ -0.03012 -0.03938 -0.03530 -0.05906 -0.07790
95 5PX 0.72275 0.06224 0.99260 -0.13339 -0.20890
96 5PY 0.03282 -0.02510 0.48936 0.73090 -0.39712
97 5PZ 0.05316 -0.86662 -0.24362 -0.28571 0.79081
98 6D 0 0.01228 0.06996 0.03820 0.05492 -0.01581
99 6D+1 -0.00679 -0.03332 -0.03313 -0.01605 -0.00215
100 6D-1 -0.01715 -0.03450 -0.03666 -0.05309 0.01799
101 6D+2 -0.01216 -0.00629 -0.00324 -0.02041 0.01149
102 6D-2 0.01588 -0.00632 0.00169 0.02528 -0.01034
103 6 H 1S -0.01468 -0.00940 0.01578 0.02455 0.03973
104 2S 0.69343 1.61586 2.30537 0.07476 0.12984
105 3S 0.12231 0.15813 0.42609 -0.12522 0.41226
106 4PX -0.02387 -0.03775 -0.04356 -0.06695 0.03951
107 4PY -0.02640 0.01556 -0.04314 -0.02169 -0.00705
108 4PZ 0.04620 -0.05393 0.00847 -0.02453 -0.01804
109 5PX -0.05677 -0.34697 -0.38005 0.55448 -0.66175
110 5PY 0.54523 0.12789 0.93628 0.62905 0.17477
111 5PZ -0.61281 0.97846 0.15632 0.47207 0.26494
112 6D 0 -0.01564 -0.02607 -0.02733 -0.00247 -0.02544
113 6D+1 0.00892 -0.03566 -0.03227 -0.00266 -0.00892
114 6D-1 0.00106 0.00504 0.00031 0.01297 0.01122
115 6D+2 0.00751 0.03011 0.03252 0.00823 0.02845
116 6D-2 -0.02548 -0.02751 -0.03708 -0.03242 -0.02058
36 37 38 39 40
V V V V V
Eigenvalues -- 1.48547 1.51907 1.52414 1.63550 1.64521
1 1 N 1S 0.01439 0.00504 -0.00402 -0.01113 0.00649
2 2S -0.41351 -0.08069 0.22353 0.26159 -0.18780
3 3S -0.20532 -0.04543 0.09556 0.09738 -0.05237
4 4S 3.11957 -0.78284 -0.87755 2.16139 -1.83952
5 5PX -0.00580 0.06604 0.05207 -0.06438 0.13423
6 5PY 0.00839 -0.02241 0.00350 0.04462 -0.01234
7 5PZ 0.01434 0.01923 0.10973 0.11664 -0.00580
8 6PX -0.14252 0.52751 0.51411 -0.12401 0.92450
9 6PY 0.07458 -0.33173 0.05958 0.61426 -0.11319
10 6PZ 0.10862 0.13285 0.66304 0.63656 0.38410
11 7PX -0.36748 -0.04007 0.41444 -0.37932 0.93165
12 7PY -0.69454 0.87492 0.47828 0.25049 -0.51588
13 7PZ -0.09917 -0.18759 0.37287 0.49523 -0.39000
14 8D 0 -0.00013 0.01097 0.00064 0.01380 0.00865
15 8D+1 -0.00362 0.00475 0.00399 0.00002 -0.00175
16 8D-1 0.00450 0.01142 0.00105 0.00496 0.00522
17 8D+2 0.01513 -0.00173 -0.00351 0.00425 -0.00977
18 8D-2 -0.00826 0.00524 -0.00128 0.00406 0.00753
19 9D 0 -0.11057 -0.15649 -0.17379 -0.25944 0.13084
20 9D+1 0.60592 0.14442 -0.39497 -0.24985 0.42094
21 9D-1 0.02866 0.44564 -0.07075 0.58668 0.17116
22 9D+2 0.14694 0.12389 0.02888 -0.28822 0.00944
23 9D-2 -0.49309 -0.01858 -0.06350 0.02116 0.77953
24 10F 0 0.03065 -0.00205 -0.02561 -0.02961 0.00850
25 10F+1 0.04154 0.01614 -0.01094 -0.00987 0.01091
26 10F-1 0.01529 0.01752 -0.02699 0.01651 0.02412
27 10F+2 -0.02328 -0.01139 0.01310 -0.00321 -0.00192
28 10F-2 0.01835 0.01310 -0.01063 -0.01251 0.01452
29 10F+3 -0.01803 -0.01016 0.00344 0.01276 -0.01398
30 10F-3 0.05638 -0.00344 -0.00362 -0.01292 -0.01946
31 2 N 1S -0.01439 0.00504 0.00402 -0.01113 -0.00649
32 2S 0.41351 -0.08069 -0.22353 0.26159 0.18780
33 3S 0.20532 -0.04543 -0.09556 0.09738 0.05237
34 4S -3.11957 -0.78284 0.87755 2.16139 1.83952
35 5PX -0.00580 -0.06604 0.05207 0.06438 0.13423
36 5PY 0.00839 0.02241 0.00350 -0.04462 -0.01234
37 5PZ -0.01434 0.01923 -0.10973 0.11664 0.00580
38 6PX -0.14252 -0.52751 0.51411 0.12401 0.92450
39 6PY 0.07458 0.33173 0.05958 -0.61426 -0.11319
40 6PZ -0.10862 0.13285 -0.66304 0.63656 -0.38410
41 7PX -0.36748 0.04007 0.41444 0.37932 0.93165
42 7PY -0.69454 -0.87492 0.47828 -0.25049 -0.51588
43 7PZ 0.09917 -0.18759 -0.37287 0.49523 0.39000
44 8D 0 0.00013 0.01097 -0.00064 0.01380 -0.00865
45 8D+1 -0.00362 -0.00475 0.00399 -0.00002 -0.00175
46 8D-1 0.00450 -0.01142 0.00105 -0.00496 0.00522
47 8D+2 -0.01513 -0.00173 0.00351 0.00425 0.00977
48 8D-2 0.00826 0.00524 0.00128 0.00406 -0.00753
49 9D 0 0.11057 -0.15649 0.17379 -0.25944 -0.13084
50 9D+1 0.60592 -0.14442 -0.39497 0.24985 0.42094
51 9D-1 0.02866 -0.44564 -0.07075 -0.58668 0.17116
52 9D+2 -0.14694 0.12389 -0.02888 -0.28822 -0.00944
53 9D-2 0.49309 -0.01858 0.06350 0.02116 -0.77953
54 10F 0 -0.03065 -0.00205 0.02561 -0.02961 -0.00850
55 10F+1 0.04154 -0.01614 -0.01094 0.00987 0.01091
56 10F-1 0.01529 -0.01752 -0.02699 -0.01651 0.02412
57 10F+2 0.02328 -0.01139 -0.01310 -0.00321 0.00192
58 10F-2 -0.01835 0.01310 0.01063 -0.01251 -0.01452
59 10F+3 -0.01803 0.01016 0.00344 -0.01276 -0.01398
60 10F-3 0.05638 0.00344 -0.00362 0.01292 -0.01946
61 3 H 1S -0.01919 0.12247 -0.13094 -0.04874 0.03820
62 2S -0.59108 -0.04437 -0.38649 -1.50346 -0.23181
63 3S -0.06109 0.07911 -0.75724 -0.40617 0.04670
64 4PX 0.00648 0.01041 -0.02326 -0.02536 0.04397
65 4PY 0.01037 0.06228 -0.04215 0.00331 0.01586
66 4PZ 0.04112 0.01501 -0.09610 -0.05736 0.02720
67 5PX -0.01380 -0.03940 0.33306 0.47589 -0.43480
68 5PY 0.19264 -0.79937 0.45444 -0.01494 0.23038
69 5PZ 0.06501 0.13940 0.98221 1.13703 0.43909
70 6D 0 -0.04170 -0.02441 -0.01545 -0.04941 -0.06293
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73 6D+2 0.01770 0.01088 -0.01184 -0.01866 0.01912
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75 4 H 1S 0.13039 0.09073 0.10384 -0.11500 0.00589
76 2S -1.42684 0.50979 0.81685 -0.59121 2.04589
77 3S 0.23493 0.31164 0.49820 -0.29633 0.57100
78 4PX -0.10592 -0.05684 -0.02170 0.05867 -0.03446
79 4PY 0.05401 0.03480 0.01754 -0.02995 -0.02723
80 4PZ -0.03258 -0.01694 0.01211 0.03627 -0.02698
81 5PX -0.00137 0.78796 0.82059 -0.42728 1.25870
82 5PY -0.34346 -0.57665 -0.42726 0.16341 0.14975
83 5PZ 0.32846 0.25026 -0.13211 -0.40316 0.66855
84 6D 0 0.05725 -0.02543 -0.04199 -0.03504 -0.03018
85 6D+1 0.00592 0.01167 -0.00980 -0.02600 0.05526
86 6D-1 0.01120 0.00312 -0.01278 0.01149 0.00150
87 6D+2 -0.04102 0.02758 0.04457 -0.00993 0.04866
88 6D-2 0.01563 -0.02060 -0.03247 -0.01236 -0.00106
89 5 H 1S 0.01919 0.12247 0.13094 -0.04874 -0.03820
90 2S 0.59108 -0.04437 0.38649 -1.50346 0.23181
91 3S 0.06109 0.07911 0.75724 -0.40617 -0.04670
92 4PX 0.00648 -0.01041 -0.02326 0.02536 0.04397
93 4PY 0.01037 -0.06228 -0.04215 -0.00331 0.01586
94 4PZ -0.04112 0.01501 0.09610 -0.05736 -0.02720
95 5PX -0.01380 0.03940 0.33306 -0.47589 -0.43480
96 5PY 0.19264 0.79937 0.45444 0.01494 0.23038
97 5PZ -0.06501 0.13940 -0.98221 1.13703 -0.43909
98 6D 0 0.04170 -0.02441 0.01545 -0.04941 0.06293
99 6D+1 0.01447 -0.00172 -0.02743 0.03645 0.01564
100 6D-1 -0.02941 -0.00915 -0.01104 -0.00096 -0.03245
101 6D+2 -0.01770 0.01088 0.01184 -0.01866 -0.01912
102 6D-2 0.00866 0.00456 -0.00137 -0.00465 0.00010
103 6 H 1S -0.13039 0.09073 -0.10384 -0.11500 -0.00589
104 2S 1.42684 0.50979 -0.81685 -0.59121 -2.04589
105 3S -0.23493 0.31164 -0.49820 -0.29633 -0.57100
106 4PX -0.10592 0.05684 -0.02170 -0.05867 -0.03446
107 4PY 0.05401 -0.03480 0.01754 0.02995 -0.02723
108 4PZ 0.03258 -0.01694 -0.01211 0.03627 0.02698
109 5PX -0.00137 -0.78796 0.82059 0.42728 1.25870
110 5PY -0.34346 0.57665 -0.42726 -0.16341 0.14975
111 5PZ -0.32846 0.25026 0.13211 -0.40316 -0.66855
112 6D 0 -0.05725 -0.02543 0.04199 -0.03504 0.03018
113 6D+1 0.00592 -0.01167 -0.00980 0.02600 0.05526
114 6D-1 0.01120 -0.00312 -0.01278 -0.01149 0.00150
115 6D+2 0.04102 0.02758 -0.04457 -0.00993 -0.04866
116 6D-2 -0.01563 -0.02060 0.03247 -0.01236 0.00106
41 42 43 44 45
V V V V V
Eigenvalues -- 1.72135 1.78038 1.82736 1.87424 1.95209
1 1 N 1S -0.00128 -0.03312 0.00485 -0.00256 0.00072
2 2S -0.06748 0.65792 -0.44389 -0.12405 0.59816
3 3S -0.01360 0.21822 -0.13207 -0.04800 0.16619
4 4S -0.24027 3.28927 -0.72143 0.00611 2.43122
5 5PX -0.07570 -0.08106 0.05283 0.07017 -0.09329
6 5PY -0.00855 -0.03357 -0.04261 0.00152 0.06913
7 5PZ -0.07363 0.09682 -0.06363 0.07773 0.07615
8 6PX -1.21489 -0.27840 -0.12481 1.17677 -0.26043
9 6PY -0.11650 0.05038 0.31017 -0.00197 0.30265
10 6PZ -1.16031 0.25439 -0.37003 1.13876 0.37967
11 7PX -1.46466 -0.16349 0.43058 1.81363 -0.01025
12 7PY -0.20396 -0.62892 -0.45417 0.12064 0.09003
13 7PZ -1.24194 0.03076 -0.61486 2.16666 0.41688
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15 8D+1 0.00098 -0.01965 0.00323 0.00102 -0.01065
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17 8D+2 0.01218 0.00096 0.00715 -0.00200 -0.00364
18 8D-2 -0.01547 0.00468 0.00865 0.00148 -0.01283
19 9D 0 -1.17044 -0.13070 -0.47034 1.35885 0.19432
20 9D+1 -0.07840 0.77966 0.48400 -0.07035 1.22341
21 9D-1 -0.34939 -0.21147 -0.24160 0.23711 0.08939
22 9D+2 0.71420 -0.27812 -0.54703 -0.97499 0.30854
23 9D-2 -0.03216 -0.02240 -0.50012 0.20876 0.41848
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25 10F+1 0.01355 -0.00535 0.01122 -0.02021 0.02493
26 10F-1 -0.05789 -0.01840 -0.02492 0.06569 0.02220
27 10F+2 -0.00248 -0.00547 -0.01821 0.00805 -0.01308
28 10F-2 -0.00417 -0.00654 0.02377 0.00132 0.02857
29 10F+3 -0.03579 0.01469 -0.00201 0.04441 -0.00542
30 10F-3 0.03653 -0.00983 0.01391 -0.02762 0.00337
31 2 N 1S -0.00128 0.03312 0.00485 0.00256 0.00072
32 2S -0.06748 -0.65792 -0.44389 0.12405 0.59816
33 3S -0.01360 -0.21822 -0.13207 0.04800 0.16619
34 4S -0.24027 -3.28927 -0.72143 -0.00611 2.43122
35 5PX 0.07570 -0.08106 -0.05283 0.07017 0.09329
36 5PY 0.00855 -0.03357 0.04261 0.00152 -0.06913
37 5PZ -0.07363 -0.09682 -0.06363 -0.07773 0.07615
38 6PX 1.21489 -0.27840 0.12481 1.17677 0.26043
39 6PY 0.11650 0.05038 -0.31017 -0.00197 -0.30265
40 6PZ -1.16031 -0.25439 -0.37003 -1.13876 0.37967
41 7PX 1.46466 -0.16349 -0.43058 1.81363 0.01025
42 7PY 0.20396 -0.62892 0.45417 0.12064 -0.09003
43 7PZ -1.24194 -0.03076 -0.61486 -2.16666 0.41688
44 8D 0 -0.02008 0.00109 -0.00438 -0.01222 0.00221
45 8D+1 -0.00098 -0.01965 -0.00323 0.00102 0.01065
46 8D-1 0.00702 0.00189 -0.00071 0.01036 0.00314
47 8D+2 0.01218 -0.00096 0.00715 0.00200 -0.00364
48 8D-2 -0.01547 -0.00468 0.00865 -0.00148 -0.01283
49 9D 0 -1.17044 0.13070 -0.47034 -1.35885 0.19432
50 9D+1 0.07840 0.77966 -0.48400 -0.07035 -1.22341
51 9D-1 0.34939 -0.21147 0.24160 0.23711 -0.08939
52 9D+2 0.71420 0.27812 -0.54703 0.97499 0.30854
53 9D-2 -0.03216 0.02240 -0.50012 -0.20876 0.41848
54 10F 0 -0.03025 0.00878 0.00394 -0.03233 0.01841
55 10F+1 -0.01355 -0.00535 -0.01122 -0.02021 -0.02493
56 10F-1 0.05789 -0.01840 0.02492 0.06569 -0.02220
57 10F+2 -0.00248 0.00547 -0.01821 -0.00805 -0.01308
58 10F-2 -0.00417 0.00654 0.02377 -0.00132 0.02857
59 10F+3 0.03579 0.01469 0.00201 0.04441 0.00542
60 10F-3 -0.03653 -0.00983 -0.01391 -0.02762 -0.00337
61 3 H 1S -0.09525 -0.10666 -0.02179 0.06613 0.03184
62 2S 3.05007 -0.88918 1.13650 -3.24576 -1.98002
63 3S 0.43714 -0.34648 0.18141 -0.72936 -0.27876
64 4PX -0.00162 0.00002 0.02814 -0.00093 0.04381
65 4PY -0.00451 -0.03287 0.02070 0.01167 -0.02350
66 4PZ -0.06098 -0.07329 0.00967 0.06890 -0.00751
67 5PX -0.43286 -0.15968 -0.41939 0.42004 -0.39475
68 5PY -0.72026 0.48834 -0.29029 0.76740 0.58298
69 5PZ -1.35561 0.80713 -0.41811 1.23330 1.02036
70 6D 0 0.08399 -0.00238 -0.00543 -0.08298 -0.03335
71 6D+1 0.06369 0.04030 0.02566 -0.06259 0.02776
72 6D-1 0.07952 0.00148 -0.00242 -0.08330 -0.03187
73 6D+2 -0.01887 -0.00557 -0.03589 0.00877 0.03216
74 6D-2 0.03963 0.00251 -0.00295 -0.04936 0.00508
75 4 H 1S 0.06890 -0.08865 0.01981 -0.10623 0.01273
76 2S -2.72436 -1.09807 -0.04237 3.52956 -1.31324
77 3S -0.38298 -0.32277 0.02056 0.71748 -0.21213
78 4PX -0.05909 0.06712 -0.04445 0.07632 0.03407
79 4PY -0.00220 -0.01665 0.03658 -0.00432 -0.03209
80 4PZ -0.00330 -0.00868 -0.03806 0.00485 -0.03670
81 5PX -1.25850 -0.96613 -0.23750 1.44019 -0.73701
82 5PY 0.63968 0.25562 -0.19652 -0.87492 0.59902
83 5PZ -0.36745 0.26796 0.37869 0.33374 0.28778
84 6D 0 0.05340 0.00260 0.00105 -0.05456 0.03016
85 6D+1 -0.05701 0.04076 0.00671 0.06128 0.04416
86 6D-1 0.03393 -0.00076 0.00232 -0.03001 -0.01525
87 6D+2 -0.08300 -0.01540 -0.08717 0.06916 0.01355
88 6D-2 0.07134 -0.01084 0.00211 -0.07922 0.04117
89 5 H 1S -0.09525 0.10666 -0.02179 -0.06613 0.03184
90 2S 3.05007 0.88918 1.13650 3.24576 -1.98002
91 3S 0.43714 0.34648 0.18141 0.72936 -0.27876
92 4PX 0.00162 0.00002 -0.02814 -0.00093 -0.04381
93 4PY 0.00451 -0.03287 -0.02070 0.01167 0.02350
94 4PZ -0.06098 0.07329 0.00967 -0.06890 -0.00751
95 5PX 0.43286 -0.15968 0.41939 0.42004 0.39475
96 5PY 0.72026 0.48834 0.29029 0.76740 -0.58298
97 5PZ -1.35561 -0.80713 -0.41811 -1.23330 1.02036
98 6D 0 0.08399 0.00238 -0.00543 0.08298 -0.03335
99 6D+1 -0.06369 0.04030 -0.02566 -0.06259 -0.02776
100 6D-1 -0.07952 0.00148 0.00242 -0.08330 0.03187
101 6D+2 -0.01887 0.00557 -0.03589 -0.00877 0.03216
102 6D-2 0.03963 -0.00251 -0.00295 0.04936 0.00508
103 6 H 1S 0.06890 0.08865 0.01981 0.10623 0.01273
104 2S -2.72436 1.09807 -0.04237 -3.52956 -1.31324
105 3S -0.38298 0.32277 0.02056 -0.71748 -0.21213
106 4PX 0.05909 0.06712 0.04445 0.07632 -0.03407
107 4PY 0.00220 -0.01665 -0.03658 -0.00432 0.03209
108 4PZ -0.00330 0.00868 -0.03806 -0.00485 -0.03670
109 5PX 1.25850 -0.96613 0.23750 1.44019 0.73701
110 5PY -0.63968 0.25562 0.19652 -0.87492 -0.59902
111 5PZ -0.36745 -0.26796 0.37869 -0.33374 0.28778
112 6D 0 0.05340 -0.00260 0.00105 0.05456 0.03016
113 6D+1 0.05701 0.04076 -0.00671 0.06128 -0.04416
114 6D-1 -0.03393 -0.00076 -0.00232 -0.03001 0.01525
115 6D+2 -0.08300 0.01540 -0.08717 -0.06916 0.01355
116 6D-2 0.07134 0.01084 0.00211 0.07922 0.04117
46 47 48 49 50
V V V V V
Eigenvalues -- 1.95608 2.12415 2.13175 2.52072 2.69214
1 1 N 1S 0.03273 0.01706 0.01724 0.00949 0.02738
2 2S 0.40800 -0.51042 -0.31318 -0.02118 0.42767
3 3S 0.22253 -0.18566 -0.12482 -0.02864 0.03805
4 4S -1.41883 -1.66667 -2.30021 -0.10938 5.27372
5 5PX -0.03557 0.00335 0.02202 -0.20284 -0.02071
6 5PY 0.17635 -0.07860 -0.07252 -0.02871 -0.14772
7 5PZ 0.03839 0.01673 0.02535 -0.16589 -0.01280
8 6PX -0.33701 0.65602 -0.19685 0.60134 -0.23054
9 6PY 1.07048 0.01099 -0.39953 0.06100 0.25811
10 6PZ 0.24108 0.32914 -0.62577 0.51588 0.49867
11 7PX -0.49789 0.68636 0.30249 0.13298 -0.52257
12 7PY 2.25962 -0.85416 -0.92777 -0.09935 -0.78814
13 7PZ 0.62404 0.05240 -0.70368 0.01251 1.16669
14 8D 0 -0.02598 -0.00352 -0.00162 0.06526 0.01717
15 8D+1 0.00381 0.00308 0.00761 0.00018 0.05970
16 8D-1 0.01021 0.00401 0.02000 0.02648 0.02208
17 8D+2 -0.04360 -0.00757 0.01478 -0.04442 0.01392
18 8D-2 -0.00206 -0.02443 -0.00581 0.04115 -0.01989
19 9D 0 0.91514 0.10976 -0.24817 -0.01371 -0.05614
20 9D+1 0.28696 -0.00954 -0.07146 -0.02016 0.09364
21 9D-1 -0.22691 0.08326 -1.56257 -0.06926 0.38656
22 9D+2 1.49447 -0.43243 -0.11235 -0.01014 -0.32267
23 9D-2 -0.05268 1.48424 -0.00065 0.01019 -0.09290
24 10F 0 0.03974 -0.00268 0.00338 0.03512 0.09466
25 10F+1 0.02485 0.00239 -0.00033 0.00490 0.09304
26 10F-1 -0.05622 0.02711 -0.03584 0.14885 0.05286
27 10F+2 -0.00375 -0.00772 0.00483 0.03749 -0.06130
28 10F-2 0.01648 0.01370 0.00654 0.01341 0.10970
29 10F+3 -0.02658 -0.00451 -0.00360 0.04859 -0.07113
30 10F-3 -0.06266 -0.03988 0.03380 -0.09659 0.04580
31 2 N 1S -0.03273 0.01706 -0.01724 0.00949 -0.02738
32 2S -0.40800 -0.51042 0.31318 -0.02118 -0.42767
33 3S -0.22253 -0.18566 0.12482 -0.02864 -0.03805
34 4S 1.41883 -1.66667 2.30021 -0.10938 -5.27372
35 5PX -0.03557 -0.00335 0.02202 0.20284 -0.02071
36 5PY 0.17635 0.07860 -0.07252 0.02871 -0.14772
37 5PZ -0.03839 0.01673 -0.02535 -0.16589 0.01280
38 6PX -0.33701 -0.65602 -0.19685 -0.60134 -0.23054
39 6PY 1.07048 -0.01099 -0.39953 -0.06100 0.25811
40 6PZ -0.24108 0.32914 0.62577 0.51588 -0.49867
41 7PX -0.49789 -0.68636 0.30249 -0.13298 -0.52257
42 7PY 2.25962 0.85416 -0.92777 0.09935 -0.78814
43 7PZ -0.62404 0.05240 0.70368 0.01251 -1.16669
44 8D 0 0.02598 -0.00352 0.00162 0.06526 -0.01717
45 8D+1 0.00381 -0.00308 0.00761 -0.00018 0.05970
46 8D-1 0.01021 -0.00401 0.02000 -0.02648 0.02208
47 8D+2 0.04360 -0.00757 -0.01478 -0.04442 -0.01392
48 8D-2 0.00206 -0.02443 0.00581 0.04115 0.01989
49 9D 0 -0.91514 0.10976 0.24817 -0.01371 0.05614
50 9D+1 0.28696 0.00954 -0.07146 0.02016 0.09364
51 9D-1 -0.22691 -0.08326 -1.56257 0.06926 0.38656
52 9D+2 -1.49447 -0.43243 0.11235 -0.01014 0.32267
53 9D-2 0.05268 1.48424 0.00065 0.01019 0.09290
54 10F 0 -0.03974 -0.00268 -0.00338 0.03512 -0.09466
55 10F+1 0.02485 -0.00239 -0.00033 -0.00490 0.09304
56 10F-1 -0.05622 -0.02711 -0.03584 -0.14885 0.05286
57 10F+2 0.00375 -0.00772 -0.00483 0.03749 0.06130
58 10F-2 -0.01648 0.01370 -0.00654 0.01341 -0.10970
59 10F+3 -0.02658 0.00451 -0.00360 -0.04859 -0.07113
60 10F-3 -0.06266 0.03988 0.03380 0.09659 0.04580
61 3 H 1S 0.08743 0.03253 0.01140 0.67398 0.70523
62 2S -1.18598 -0.20590 2.54689 -1.25364 -3.05964
63 3S -0.39387 0.06454 0.39108 0.40643 0.06665
64 4PX 0.00906 0.02584 0.00540 0.00470 0.06762
65 4PY -0.00657 0.05499 -0.07521 0.02824 0.05204
66 4PZ 0.00445 0.04536 -0.01385 0.10958 0.05868
67 5PX 0.17301 -0.14917 -0.50767 0.05486 0.36321
68 5PY 0.47538 0.06768 0.11007 0.14209 0.14842
69 5PZ 0.43780 0.23832 -1.32563 0.29370 0.85571
70 6D 0 0.02755 -0.05756 0.07116 -0.08383 -0.01410
71 6D+1 0.00635 -0.01646 0.01654 -0.02349 -0.07219
72 6D-1 -0.05370 -0.03395 0.01103 -0.04749 -0.07673
73 6D+2 0.02358 -0.00470 0.02353 0.06713 -0.05222
74 6D-2 0.01060 0.04512 0.01960 -0.05035 0.08942
75 4 H 1S 0.08278 0.02183 0.13524 -0.60120 0.61899
76 2S -1.44263 2.31061 0.36963 1.33880 -2.11671
77 3S -0.35449 0.35594 0.36011 -0.37421 0.01153
78 4PX -0.01912 -0.00212 -0.04664 0.09349 -0.04650
79 4PY 0.00835 -0.04605 0.02821 -0.02144 0.04032
80 4PZ -0.01690 -0.00381 -0.02354 -0.00216 -0.07918
81 5PX -0.67705 1.34414 0.05653 0.38776 -0.48403
82 5PY 0.37116 0.23225 -0.05459 -0.04472 0.13064
83 5PZ -0.10366 0.39492 0.23229 0.08526 -0.25078
84 6D 0 0.01228 0.00646 0.01893 -0.10497 -0.03763
85 6D+1 -0.00051 0.01782 -0.01118 0.00579 -0.06724
86 6D-1 -0.00219 -0.00978 -0.04048 -0.08171 -0.04262
87 6D+2 -0.00010 0.07696 -0.03822 0.04086 -0.02912
88 6D-2 0.04241 0.02507 0.00803 -0.04543 0.02938
89 5 H 1S -0.08743 0.03253 -0.01140 0.67398 -0.70523
90 2S 1.18598 -0.20590 -2.54689 -1.25364 3.05964
91 3S 0.39387 0.06454 -0.39108 0.40643 -0.06665
92 4PX 0.00906 -0.02584 0.00540 -0.00470 0.06762
93 4PY -0.00657 -0.05499 -0.07521 -0.02824 0.05204
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95 5PX 0.17301 0.14917 -0.50767 -0.05486 0.36321
96 5PY 0.47538 -0.06768 0.11007 -0.14209 0.14842
97 5PZ -0.43780 0.23832 1.32563 0.29370 -0.85571
98 6D 0 -0.02755 -0.05756 -0.07116 -0.08383 0.01410
99 6D+1 0.00635 0.01646 0.01654 0.02349 -0.07219
100 6D-1 -0.05370 0.03395 0.01103 0.04749 -0.07673
101 6D+2 -0.02358 -0.00470 -0.02353 0.06713 0.05222
102 6D-2 -0.01060 0.04512 -0.01960 -0.05035 -0.08942
103 6 H 1S -0.08278 0.02183 -0.13524 -0.60120 -0.61899
104 2S 1.44263 2.31061 -0.36963 1.33880 2.11671
105 3S 0.35449 0.35594 -0.36011 -0.37421 -0.01153
106 4PX -0.01912 0.00212 -0.04664 -0.09349 -0.04650
107 4PY 0.00835 0.04605 0.02821 0.02144 0.04032
108 4PZ 0.01690 -0.00381 0.02354 -0.00216 0.07918
109 5PX -0.67705 -1.34414 0.05653 -0.38776 -0.48403
110 5PY 0.37116 -0.23225 -0.05459 0.04472 0.13064
111 5PZ 0.10366 0.39492 -0.23229 0.08526 0.25078
112 6D 0 -0.01228 0.00646 -0.01893 -0.10497 0.03763
113 6D+1 -0.00051 -0.01782 -0.01118 -0.00579 -0.06724
114 6D-1 -0.00219 0.00978 -0.04048 0.08171 -0.04262
115 6D+2 0.00010 0.07696 0.03822 0.04086 0.02912
116 6D-2 -0.04241 0.02507 -0.00803 -0.04543 -0.02938
51 52 53 54 55
V V V V V
Eigenvalues -- 2.84868 2.96498 3.26137 3.38683 3.39109
1 1 N 1S 0.04162 -0.00176 0.00401 0.03740 -0.00042
2 2S 0.37794 -0.02770 -0.05315 -0.11857 0.04614
3 3S 0.04647 -0.00551 -0.02134 -0.14919 0.02194
4 4S 2.66028 -0.19543 -0.94377 0.67778 0.63782
5 5PX 0.03178 -0.19417 0.18989 -0.19101 0.24365
6 5PY 0.01568 -0.01900 0.53020 0.01992 0.32719
7 5PZ 0.01895 -0.15653 -0.32875 0.23405 -0.23199
8 6PX -0.45531 0.70408 -0.02148 0.17648 -0.45287
9 6PY 0.48563 0.03404 -0.67516 0.05045 -0.23296
10 6PZ 0.26568 0.65230 0.33392 -0.38900 0.27886
11 7PX -0.93552 0.40443 0.46355 -0.32304 -0.03451
12 7PY 0.17760 0.04404 0.10877 -0.30869 0.22210
13 7PZ 0.65440 0.46766 -0.23606 0.19043 -0.10625
14 8D 0 0.00139 0.00390 0.02790 -0.00436 -0.05758
15 8D+1 0.01409 -0.00044 -0.00166 -0.01663 -0.03272
16 8D-1 0.01542 0.01409 -0.01967 -0.02422 0.03298
17 8D+2 0.02481 -0.00476 0.03699 0.00273 -0.08701
18 8D-2 -0.01003 -0.00451 0.04665 0.02789 -0.02702
19 9D 0 0.00870 -0.03588 0.05336 0.05151 -0.01453
20 9D+1 -0.11275 -0.00481 -0.09514 -0.11049 0.22237
21 9D-1 0.13088 -0.09633 0.01448 -0.11920 0.04160
22 9D+2 0.08620 -0.00132 -0.00514 0.15456 0.07271
23 9D-2 -0.18414 0.00985 0.08253 -0.01909 -0.16287
24 10F 0 0.09549 0.03778 -0.00208 0.04406 0.01301
25 10F+1 0.12720 -0.00817 0.00051 0.16238 -0.06197
26 10F-1 0.03762 0.12407 -0.11525 -0.04122 -0.00160
27 10F+2 -0.07440 0.03522 -0.05561 -0.07813 0.11829
28 10F-2 0.06266 0.01078 -0.03863 -0.09010 0.10872
29 10F+3 -0.05639 0.06865 -0.00776 0.11092 -0.02508
30 10F-3 0.03802 -0.08497 -0.12169 -0.01170 0.02999
31 2 N 1S 0.04162 0.00176 0.00401 -0.03740 -0.00042
32 2S 0.37794 0.02770 -0.05315 0.11857 0.04614
33 3S 0.04647 0.00551 -0.02134 0.14919 0.02194
34 4S 2.66028 0.19543 -0.94377 -0.67778 0.63782
35 5PX -0.03178 -0.19417 -0.18989 -0.19101 -0.24365
36 5PY -0.01568 -0.01900 -0.53020 0.01992 -0.32719
37 5PZ 0.01895 0.15653 -0.32875 -0.23405 -0.23199
38 6PX 0.45531 0.70408 0.02148 0.17648 0.45287
39 6PY -0.48563 0.03404 0.67516 0.05045 0.23296
40 6PZ 0.26568 -0.65230 0.33392 0.38900 0.27886
41 7PX 0.93552 0.40443 -0.46355 -0.32304 0.03451
42 7PY -0.17760 0.04404 -0.10877 -0.30869 -0.22210
43 7PZ 0.65440 -0.46766 -0.23606 -0.19043 -0.10625
44 8D 0 0.00139 -0.00390 0.02790 0.00436 -0.05758
45 8D+1 -0.01409 -0.00044 0.00166 -0.01663 0.03272
46 8D-1 -0.01542 0.01409 0.01967 -0.02422 -0.03298
47 8D+2 0.02481 0.00476 0.03699 -0.00273 -0.08701
48 8D-2 -0.01003 0.00451 0.04665 -0.02789 -0.02702
49 9D 0 0.00870 0.03588 0.05336 -0.05151 -0.01453
50 9D+1 0.11275 -0.00481 0.09514 -0.11049 -0.22237
51 9D-1 -0.13088 -0.09633 -0.01448 -0.11920 -0.04160
52 9D+2 0.08620 0.00132 -0.00514 -0.15456 0.07271
53 9D-2 -0.18414 -0.00985 0.08253 0.01909 -0.16287
54 10F 0 0.09549 -0.03778 -0.00208 -0.04406 0.01301
55 10F+1 -0.12720 -0.00817 -0.00051 0.16238 0.06197
56 10F-1 -0.03762 0.12407 0.11525 -0.04122 0.00160
57 10F+2 -0.07440 -0.03522 -0.05561 0.07813 0.11829
58 10F-2 0.06266 -0.01078 -0.03863 0.09010 0.10872
59 10F+3 0.05639 0.06865 0.00776 0.11092 0.02508
60 10F-3 -0.03802 -0.08497 0.12169 -0.01170 -0.02999
61 3 H 1S 0.61386 0.65509 -0.05022 0.05362 -0.02983
62 2S -2.14736 -1.54398 0.38377 0.06300 -0.15070
63 3S -0.10551 0.13947 0.11446 0.09249 -0.01536
64 4PX 0.01386 0.03653 -0.04970 0.06009 -0.03443
65 4PY 0.04981 0.08675 -0.10243 -0.12506 0.04549
66 4PZ 0.05984 0.12859 0.03323 0.05699 0.03768
67 5PX 0.32643 0.02993 -0.00079 -0.00793 -0.02355
68 5PY 0.39428 0.24989 -0.02268 0.07385 0.02207
69 5PZ 0.48667 0.46850 -0.12348 -0.22895 0.03459
70 6D 0 -0.02108 -0.07237 0.00738 -0.02361 0.04428
71 6D+1 -0.02650 -0.00327 0.06028 0.14673 -0.15061
72 6D-1 -0.03544 0.05498 -0.01105 0.03705 -0.01240
73 6D+2 -0.16683 0.06520 -0.17018 -0.15100 0.20529
74 6D-2 0.03031 -0.10806 0.02528 -0.21899 0.26193
75 4 H 1S 0.71019 -0.63889 -0.17821 0.12805 0.03427
76 2S -2.57720 1.69557 0.97222 -0.46609 -0.60511
77 3S 0.00688 -0.09261 0.03203 -0.04456 -0.10125
78 4PX -0.09140 0.14463 -0.02974 -0.02394 -0.04199
79 4PY 0.02593 -0.07666 -0.15617 0.01935 0.13828
80 4PZ -0.01602 0.03663 0.05874 -0.01797 0.03456
81 5PX -0.68059 0.54049 0.37824 -0.06115 -0.28242
82 5PY 0.26701 -0.26287 0.05111 0.07144 0.00608
83 5PZ -0.37685 0.06079 0.05383 -0.08038 -0.03606
84 6D 0 -0.10061 -0.07250 -0.15055 -0.27098 0.08792
85 6D+1 -0.03084 0.01303 0.04460 0.19383 -0.06004
86 6D-1 -0.11306 -0.09868 0.12976 0.20555 -0.30881
87 6D+2 -0.10358 0.05063 -0.14569 -0.17927 0.06905
88 6D-2 0.03554 0.05233 -0.08504 0.03011 0.06793
89 5 H 1S 0.61386 -0.65509 -0.05022 -0.05362 -0.02983
90 2S -2.14736 1.54398 0.38377 -0.06300 -0.15070
91 3S -0.10551 -0.13947 0.11446 -0.09249 -0.01536
92 4PX -0.01386 0.03653 0.04970 0.06009 0.03443
93 4PY -0.04981 0.08675 0.10243 -0.12506 -0.04549
94 4PZ 0.05984 -0.12859 0.03323 -0.05699 0.03768
95 5PX -0.32643 0.02993 0.00079 -0.00793 0.02355
96 5PY -0.39428 0.24989 0.02268 0.07385 -0.02207
97 5PZ 0.48667 -0.46850 -0.12348 0.22895 0.03459
98 6D 0 -0.02108 0.07237 0.00738 0.02361 0.04428
99 6D+1 0.02650 -0.00327 -0.06028 0.14673 0.15061
100 6D-1 0.03544 0.05498 0.01105 0.03705 0.01240
101 6D+2 -0.16683 -0.06520 -0.17018 0.15100 0.20529
102 6D-2 0.03031 0.10806 0.02528 0.21899 0.26193
103 6 H 1S 0.71019 0.63889 -0.17821 -0.12805 0.03427
104 2S -2.57720 -1.69557 0.97222 0.46609 -0.60511
105 3S 0.00688 0.09261 0.03203 0.04456 -0.10125
106 4PX 0.09140 0.14463 0.02974 -0.02394 0.04199
107 4PY -0.02593 -0.07666 0.15617 0.01935 -0.13828
108 4PZ -0.01602 -0.03663 0.05874 0.01797 0.03456
109 5PX 0.68059 0.54049 -0.37824 -0.06115 0.28242
110 5PY -0.26701 -0.26287 -0.05111 0.07144 -0.00608
111 5PZ -0.37685 -0.06079 0.05383 0.08038 -0.03606
112 6D 0 -0.10061 0.07250 -0.15055 0.27098 0.08792
113 6D+1 0.03084 0.01303 -0.04460 0.19383 0.06004
114 6D-1 0.11306 -0.09868 -0.12976 0.20555 0.30881
115 6D+2 -0.10358 -0.05063 -0.14569 0.17927 0.06905
116 6D-2 0.03554 -0.05233 -0.08504 -0.03011 0.06793
56 57 58 59 60
V V V V V
Eigenvalues -- 3.44295 3.46905 3.52032 3.53795 3.54600
1 1 N 1S 0.02600 0.00088 -0.02207 -0.02453 0.04252
2 2S -0.11063 -0.10133 0.13363 0.09876 -0.13600
3 3S -0.08765 -0.02750 0.09475 0.09836 -0.18549
4 4S -0.34711 -1.09276 2.68529 1.45392 -0.06916
5 5PX -0.13494 -0.11227 0.34333 0.28680 -0.23258
6 5PY 0.22099 -0.14858 0.19809 0.00754 0.27669
7 5PZ 0.05456 0.20500 -0.36196 -0.02948 0.08296
8 6PX 0.27688 0.14197 -0.62373 -0.66435 0.45680
9 6PY -0.28313 -0.01442 -0.08615 0.07333 -0.33938
10 6PZ 0.01105 -0.48023 0.65996 -0.01403 -0.10540
11 7PX 0.14742 -0.07436 -0.10030 -0.16603 -0.30213
12 7PY -0.08243 -0.16670 -0.51312 0.10440 0.08499
13 7PZ 0.01806 -0.27894 0.00854 0.20374 0.07314
14 8D 0 -0.00166 0.08919 0.03144 0.01072 -0.05883
15 8D+1 0.07680 0.03573 0.04578 0.04278 -0.03110
16 8D-1 -0.00029 -0.01484 -0.03944 0.04978 -0.08775
17 8D+2 0.02638 0.10895 -0.00297 -0.01721 -0.13263
18 8D-2 0.03152 -0.00803 -0.06460 0.04973 -0.04631
19 9D 0 0.06303 -0.15610 -0.07953 0.05614 0.01675
20 9D+1 -0.15934 -0.21489 0.10661 0.06291 0.01741
21 9D-1 0.23565 -0.09791 0.24925 0.07420 -0.04423
22 9D+2 -0.06816 -0.06363 0.02968 0.00524 0.04419
23 9D-2 -0.01103 -0.16069 -0.13679 -0.16185 0.19972
24 10F 0 -0.03111 0.10553 0.07158 -0.05651 0.08314
25 10F+1 0.01976 -0.01579 0.00002 0.09943 -0.01774
26 10F-1 -0.03672 -0.11669 -0.05546 0.03664 -0.02775
27 10F+2 -0.03129 0.10688 -0.00826 0.02490 -0.07300
28 10F-2 0.10274 0.01532 0.06024 0.10722 -0.00405
29 10F+3 -0.03338 0.05140 0.10776 0.12587 0.02947
30 10F-3 -0.11595 -0.03994 0.00495 0.00007 0.07622
31 2 N 1S -0.02600 0.00088 0.02207 0.02453 0.04252
32 2S 0.11063 -0.10133 -0.13363 -0.09876 -0.13600
33 3S 0.08765 -0.02750 -0.09475 -0.09836 -0.18549
34 4S 0.34711 -1.09276 -2.68529 -1.45392 -0.06916
35 5PX -0.13494 0.11227 0.34333 0.28680 0.23258
36 5PY 0.22099 0.14858 0.19809 0.00754 -0.27669
37 5PZ -0.05456 0.20500 0.36196 0.02948 0.08296
38 6PX 0.27688 -0.14197 -0.62373 -0.66435 -0.45680
39 6PY -0.28313 0.01442 -0.08615 0.07333 0.33938
40 6PZ -0.01105 -0.48023 -0.65996 0.01403 -0.10540
41 7PX 0.14742 0.07436 -0.10030 -0.16603 0.30213
42 7PY -0.08243 0.16670 -0.51312 0.10440 -0.08499
43 7PZ -0.01806 -0.27894 -0.00854 -0.20374 0.07314
44 8D 0 0.00166 0.08919 -0.03144 -0.01072 -0.05883
45 8D+1 0.07680 -0.03573 0.04578 0.04278 0.03110
46 8D-1 -0.00029 0.01484 -0.03944 0.04978 0.08775
47 8D+2 -0.02638 0.10895 0.00297 0.01721 -0.13263
48 8D-2 -0.03152 -0.00803 0.06460 -0.04973 -0.04631
49 9D 0 -0.06303 -0.15610 0.07953 -0.05614 0.01675
50 9D+1 -0.15934 0.21489 0.10661 0.06291 -0.01741
51 9D-1 0.23565 0.09791 0.24925 0.07420 0.04423
52 9D+2 0.06816 -0.06363 -0.02968 -0.00524 0.04419
53 9D-2 0.01103 -0.16069 0.13679 0.16185 0.19972
54 10F 0 0.03111 0.10553 -0.07158 0.05651 0.08314
55 10F+1 0.01976 0.01579 0.00002 0.09943 0.01774
56 10F-1 -0.03672 0.11669 -0.05546 0.03664 0.02775
57 10F+2 0.03129 0.10688 0.00826 -0.02490 -0.07300
58 10F-2 -0.10274 0.01532 -0.06024 -0.10722 -0.00405
59 10F+3 -0.03338 -0.05140 0.10776 0.12587 -0.02947
60 10F-3 -0.11595 0.03994 0.00495 0.00007 -0.07622
61 3 H 1S -0.17440 -0.15722 -0.01218 -0.13600 0.20476
62 2S 0.18142 1.20649 -0.83798 -0.26113 -0.22366
63 3S -0.04652 0.10491 -0.14692 -0.22070 0.09942
64 4PX 0.06174 -0.00358 -0.06467 0.05496 0.07226
65 4PY -0.03406 -0.32095 -0.18571 0.05569 -0.05802
66 4PZ -0.11799 -0.01857 0.08228 -0.18050 0.23354
67 5PX -0.00599 -0.06267 0.18191 0.04724 -0.03150
68 5PY -0.02157 -0.03931 0.30842 -0.01969 0.05083
69 5PZ 0.06306 -0.46162 0.33930 0.18195 -0.17369
70 6D 0 0.02622 0.00294 -0.14027 -0.07231 0.04202
71 6D+1 -0.09624 -0.16765 -0.09821 -0.06184 0.04653
72 6D-1 -0.16531 0.04649 -0.00343 0.10566 0.09509
73 6D+2 -0.37102 -0.05480 -0.10003 0.23584 0.18969
74 6D-2 -0.03121 0.29187 0.24633 -0.31297 0.17260
75 4 H 1S -0.15117 -0.11079 -0.07931 0.21974 0.10986
76 2S 0.74411 0.37303 -0.84213 -1.17898 0.08100
77 3S 0.00258 0.03682 -0.08327 -0.01844 0.04284
78 4PX 0.05752 0.13510 0.12739 -0.07545 0.01045
79 4PY -0.24842 0.05288 0.16661 0.09154 0.16876
80 4PZ -0.05590 0.02646 -0.01149 -0.10349 -0.17056
81 5PX 0.28968 0.00555 -0.44230 -0.46090 0.24084
82 5PY 0.06369 -0.17843 0.02807 0.00807 -0.12914
83 5PZ 0.04457 0.00014 -0.11900 -0.10017 0.15590
84 6D 0 -0.11837 -0.29221 -0.19607 -0.11430 0.02552
85 6D+1 -0.15798 -0.06518 -0.02778 0.02932 0.13799
86 6D-1 -0.28465 -0.02169 0.08190 -0.29704 0.35493
87 6D+2 -0.03958 -0.14197 -0.14710 -0.04752 0.13057
88 6D-2 0.03542 0.10243 0.17751 0.11423 -0.00388
89 5 H 1S 0.17440 -0.15722 0.01218 0.13600 0.20476
90 2S -0.18142 1.20649 0.83798 0.26113 -0.22366
91 3S 0.04652 0.10491 0.14692 0.22070 0.09942
92 4PX 0.06174 0.00358 -0.06467 0.05496 -0.07226
93 4PY -0.03406 0.32095 -0.18571 0.05569 0.05802
94 4PZ 0.11799 -0.01857 -0.08228 0.18050 0.23354
95 5PX -0.00599 0.06267 0.18191 0.04724 0.03150
96 5PY -0.02157 0.03931 0.30842 -0.01969 -0.05083
97 5PZ -0.06306 -0.46162 -0.33930 -0.18195 -0.17369
98 6D 0 -0.02622 0.00294 0.14027 0.07231 0.04202
99 6D+1 -0.09624 0.16765 -0.09821 -0.06184 -0.04653
100 6D-1 -0.16531 -0.04649 -0.00343 0.10566 -0.09509
101 6D+2 0.37102 -0.05480 0.10003 -0.23584 0.18969
102 6D-2 0.03121 0.29187 -0.24633 0.31297 0.17260
103 6 H 1S 0.15117 -0.11079 0.07931 -0.21974 0.10986
104 2S -0.74411 0.37303 0.84213 1.17898 0.08100
105 3S -0.00258 0.03682 0.08327 0.01844 0.04284
106 4PX 0.05752 -0.13510 0.12739 -0.07545 -0.01045
107 4PY -0.24842 -0.05288 0.16661 0.09154 -0.16876
108 4PZ 0.05590 0.02646 0.01149 0.10349 -0.17056
109 5PX 0.28968 -0.00555 -0.44230 -0.46090 -0.24084
110 5PY 0.06369 0.17843 0.02807 0.00807 0.12914
111 5PZ -0.04457 0.00014 0.11900 0.10017 0.15590
112 6D 0 0.11837 -0.29221 0.19607 0.11430 0.02552
113 6D+1 -0.15798 0.06518 -0.02778 0.02932 -0.13799
114 6D-1 -0.28465 0.02169 0.08190 -0.29704 -0.35493
115 6D+2 0.03958 -0.14197 0.14710 0.04752 0.13057
116 6D-2 -0.03542 0.10243 -0.17751 -0.11423 -0.00388
61 62 63 64 65
V V V V V
Eigenvalues -- 3.57677 3.62477 3.65526 3.72873 3.74604
1 1 N 1S -0.04392 -0.03182 0.03092 -0.04664 -0.00399
2 2S 0.17458 0.14727 -0.15329 0.28897 0.00756
3 3S 0.19417 0.07181 -0.13938 0.23801 -0.02241
4 4S 1.30156 4.17093 -1.09767 2.30081 2.23778
5 5PX 0.09530 0.30326 -0.21734 0.16849 0.06685
6 5PY -0.23201 0.13699 0.17312 -0.28783 0.09873
7 5PZ -0.19868 -0.34641 0.03719 -0.40078 -0.12196
8 6PX -0.23674 -0.53297 0.51428 -0.35796 -0.06985
9 6PY 0.40944 -0.04661 -0.37960 0.77432 -0.10857
10 6PZ 0.46458 0.63457 -0.08757 0.93197 0.25185
11 7PX -0.21743 -0.28562 0.59530 -0.17856 -0.49930
12 7PY 0.25874 -0.82574 -0.08604 0.05310 -0.76078
13 7PZ 0.14263 0.64869 0.12511 0.56885 -0.12866
14 8D 0 -0.02893 -0.00147 -0.08326 0.00116 0.06435
15 8D+1 0.03051 -0.03554 -0.01006 0.00445 -0.03906
16 8D-1 -0.02809 -0.02283 -0.02336 -0.02283 0.05177
17 8D+2 0.09227 0.01334 0.02480 0.05162 -0.01791
18 8D-2 -0.07862 0.02744 -0.04211 0.00327 0.01336
19 9D 0 -0.02509 -0.09528 0.15727 0.25341 -0.21041
20 9D+1 0.06460 0.24999 -0.08881 0.24769 0.15883
21 9D-1 0.19539 0.01727 0.02881 0.21549 -0.11200
22 9D+2 0.08254 -0.08316 -0.13917 -0.09408 0.01153
23 9D-2 -0.15985 -0.03500 0.20043 0.17602 -0.02488
24 10F 0 -0.05714 0.02847 -0.03572 -0.04581 0.09955
25 10F+1 -0.05591 0.11201 0.09288 0.08573 -0.07991
26 10F-1 -0.00036 0.02031 -0.12335 -0.00593 0.07312
27 10F+2 -0.13152 0.01676 0.12228 0.00345 -0.07978
28 10F-2 0.06214 -0.02239 -0.01621 0.00919 -0.09998
29 10F+3 0.02810 -0.03850 0.01707 -0.03279 -0.10826
30 10F-3 0.04970 0.00146 0.02462 0.13260 -0.07767
31 2 N 1S -0.04392 0.03182 0.03092 -0.04664 0.00399
32 2S 0.17458 -0.14727 -0.15329 0.28897 -0.00756
33 3S 0.19417 -0.07181 -0.13938 0.23801 0.02241
34 4S 1.30156 -4.17093 -1.09767 2.30081 -2.23778
35 5PX -0.09530 0.30326 0.21734 -0.16849 0.06685
36 5PY 0.23201 0.13699 -0.17312 0.28783 0.09873
37 5PZ -0.19868 0.34641 0.03719 -0.40078 0.12196
38 6PX 0.23674 -0.53297 -0.51428 0.35796 -0.06985
39 6PY -0.40944 -0.04661 0.37960 -0.77432 -0.10857
40 6PZ 0.46458 -0.63457 -0.08757 0.93197 -0.25185
41 7PX 0.21743 -0.28562 -0.59530 0.17856 -0.49930
42 7PY -0.25874 -0.82574 0.08604 -0.05310 -0.76078
43 7PZ 0.14263 -0.64869 0.12511 0.56885 0.12866
44 8D 0 -0.02893 0.00147 -0.08326 0.00116 -0.06435
45 8D+1 -0.03051 -0.03554 0.01006 -0.00445 -0.03906
46 8D-1 0.02809 -0.02283 0.02336 0.02283 0.05177
47 8D+2 0.09227 -0.01334 0.02480 0.05162 0.01791
48 8D-2 -0.07862 -0.02744 -0.04211 0.00327 -0.01336
49 9D 0 -0.02509 0.09528 0.15727 0.25341 0.21041
50 9D+1 -0.06460 0.24999 0.08881 -0.24769 0.15883
51 9D-1 -0.19539 0.01727 -0.02881 -0.21549 -0.11200
52 9D+2 0.08254 0.08316 -0.13917 -0.09408 -0.01153
53 9D-2 -0.15985 0.03500 0.20043 0.17602 0.02488
54 10F 0 -0.05714 -0.02847 -0.03572 -0.04581 -0.09955
55 10F+1 0.05591 0.11201 -0.09288 -0.08573 -0.07991
56 10F-1 0.00036 0.02031 0.12335 0.00593 0.07312
57 10F+2 -0.13152 -0.01676 0.12228 0.00345 0.07978
58 10F-2 0.06214 0.02239 -0.01621 0.00919 0.09998
59 10F+3 -0.02810 -0.03850 -0.01707 0.03279 -0.10826
60 10F-3 -0.04970 0.00146 -0.02462 -0.13260 -0.07767
61 3 H 1S 0.14755 0.19528 0.06644 0.14174 0.02565
62 2S -0.98063 -1.61742 0.13450 -2.17115 -0.32187
63 3S -0.04058 -0.13090 0.14058 -0.21683 0.00037
64 4PX 0.05668 0.16738 0.36392 0.18231 -0.38595
65 4PY 0.18929 -0.06691 -0.13872 0.03340 0.08346
66 4PZ 0.02899 0.09412 0.14319 0.00189 -0.06184
67 5PX 0.11020 0.05438 -0.38098 0.10430 0.35820
68 5PY -0.03867 0.32348 0.06507 0.43093 0.07737
69 5PZ 0.38823 0.45421 -0.25340 0.91288 0.20920
70 6D 0 0.04524 -0.13276 0.12567 -0.18608 -0.19356
71 6D+1 -0.01909 0.25558 -0.00661 -0.12943 0.16199
72 6D-1 -0.13724 -0.05615 0.04088 0.14320 -0.00838
73 6D+2 -0.25450 -0.23039 -0.21395 0.23743 0.11851
74 6D-2 0.32395 -0.17996 -0.13304 -0.05431 0.02599
75 4 H 1S -0.15603 0.12738 -0.11748 0.10395 0.14643
76 2S -0.56881 -1.40774 1.30534 -0.95874 -0.93204
77 3S -0.28544 -0.09432 0.07923 -0.19941 -0.04072
78 4PX 0.25728 -0.11995 0.10913 0.03701 -0.20687
79 4PY 0.07430 -0.05901 0.07003 0.03866 -0.33270
80 4PZ 0.07676 0.13846 0.35313 0.12846 -0.24823
81 5PX -0.50075 -0.41532 0.43276 -0.42549 -0.02498
82 5PY 0.00381 0.24856 -0.18234 0.17167 0.41791
83 5PZ -0.16065 -0.29513 -0.16769 -0.24242 0.18969
84 6D 0 0.19829 0.30542 0.17749 -0.05683 -0.16699
85 6D+1 -0.13139 0.07333 0.05176 0.25545 0.03538
86 6D-1 0.15576 -0.05022 -0.09858 0.14014 -0.04435
87 6D+2 -0.03230 0.02477 0.11048 -0.21899 -0.04489
88 6D-2 -0.02193 -0.10967 0.02546 0.13655 -0.05529
89 5 H 1S 0.14755 -0.19528 0.06644 0.14174 -0.02565
90 2S -0.98063 1.61742 0.13450 -2.17115 0.32187
91 3S -0.04058 0.13090 0.14058 -0.21683 -0.00037
92 4PX -0.05668 0.16738 -0.36392 -0.18231 -0.38595
93 4PY -0.18929 -0.06691 0.13872 -0.03340 0.08346
94 4PZ 0.02899 -0.09412 0.14319 0.00189 0.06184
95 5PX -0.11020 0.05438 0.38098 -0.10430 0.35820
96 5PY 0.03867 0.32348 -0.06507 -0.43093 0.07737
97 5PZ 0.38823 -0.45421 -0.25340 0.91288 -0.20920
98 6D 0 0.04524 0.13276 0.12567 -0.18608 0.19356
99 6D+1 0.01909 0.25558 0.00661 0.12943 0.16199
100 6D-1 0.13724 -0.05615 -0.04088 -0.14320 -0.00838
101 6D+2 -0.25450 0.23039 -0.21395 0.23743 -0.11851
102 6D-2 0.32395 0.17996 -0.13304 -0.05431 -0.02599
103 6 H 1S -0.15603 -0.12738 -0.11748 0.10395 -0.14643
104 2S -0.56881 1.40774 1.30534 -0.95874 0.93204
105 3S -0.28544 0.09432 0.07923 -0.19941 0.04072
106 4PX -0.25728 -0.11995 -0.10913 -0.03701 -0.20687
107 4PY -0.07430 -0.05901 -0.07003 -0.03866 -0.33270
108 4PZ 0.07676 -0.13846 0.35313 0.12846 0.24823
109 5PX 0.50075 -0.41532 -0.43276 0.42549 -0.02498
110 5PY -0.00381 0.24856 0.18234 -0.17167 0.41791
111 5PZ -0.16065 0.29513 -0.16769 -0.24242 -0.18969
112 6D 0 0.19829 -0.30542 0.17749 -0.05683 0.16699
113 6D+1 0.13139 0.07333 -0.05176 -0.25545 0.03538
114 6D-1 -0.15576 -0.05022 0.09858 -0.14014 -0.04435
115 6D+2 -0.03230 -0.02477 0.11048 -0.21899 0.04489
116 6D-2 -0.02193 0.10967 0.02546 0.13655 0.05529
66 67 68 69 70
V V V V V
Eigenvalues -- 3.79134 3.84060 3.84532 3.85358 3.89393
1 1 N 1S -0.00326 0.00871 -0.01235 -0.02473 0.00726
2 2S -0.07174 -0.02497 0.02960 0.09335 -0.07340
3 3S -0.06198 -0.03244 0.04235 0.09323 -0.08390
4 4S 1.44827 -0.32102 0.22879 1.51390 2.08217
5 5PX -0.02684 0.39089 0.41895 0.20400 0.19309
6 5PY 0.09302 0.07165 0.09933 -0.23064 -0.05071
7 5PZ -0.07588 0.40628 0.32237 -0.15941 0.18457
8 6PX 0.13209 -1.04766 -1.10029 -0.56314 -0.67443
9 6PY -0.17529 -0.14424 -0.23972 0.64295 0.22613
10 6PZ 0.22111 -1.07016 -0.97952 0.27452 -0.45152
11 7PX 0.22231 -0.07004 -0.39176 -0.56443 -0.61263
12 7PY -0.52519 -0.10830 -0.24377 -0.28320 -0.09278
13 7PZ 0.65121 -0.29148 -0.55491 0.07565 0.49344
14 8D 0 -0.02407 -0.17649 -0.18093 0.02489 -0.07609
15 8D+1 -0.05732 -0.00785 0.03263 -0.02680 -0.09220
16 8D-1 0.01886 -0.09380 -0.09378 0.01402 0.00698
17 8D+2 0.03092 0.10691 0.12037 0.05173 0.03662
18 8D-2 -0.02744 -0.09112 -0.05333 -0.02250 -0.03833
19 9D 0 0.23707 -0.08849 -0.08550 -0.17441 0.04743
20 9D+1 0.09834 0.00372 0.02016 0.24197 0.08328
21 9D-1 0.08416 -0.10416 -0.18655 -0.03404 0.05761
22 9D+2 -0.32049 0.03314 -0.05585 -0.02441 0.18616
23 9D-2 0.05585 -0.00389 -0.11506 0.09839 -0.21626
24 10F 0 -0.08903 -0.00996 0.02788 0.23609 -0.02111
25 10F+1 0.10764 -0.01871 0.00165 -0.08622 -0.02678
26 10F-1 0.01007 0.06498 0.03454 -0.04856 0.02086
27 10F+2 0.11376 -0.00243 -0.02782 0.11682 -0.01198
28 10F-2 -0.08217 -0.02738 0.07393 -0.05841 -0.16380
29 10F+3 -0.18177 -0.01164 -0.05664 -0.03033 0.08143
30 10F-3 -0.04839 -0.07053 -0.06396 0.05909 0.04412
31 2 N 1S 0.00326 0.00871 0.01235 -0.02473 -0.00726
32 2S 0.07174 -0.02497 -0.02960 0.09335 0.07340
33 3S 0.06198 -0.03244 -0.04235 0.09323 0.08390
34 4S -1.44827 -0.32102 -0.22879 1.51390 -2.08217
35 5PX -0.02684 -0.39089 0.41895 -0.20400 0.19309
36 5PY 0.09302 -0.07165 0.09933 0.23064 -0.05071
37 5PZ 0.07588 0.40628 -0.32237 -0.15941 -0.18457
38 6PX 0.13209 1.04766 -1.10029 0.56314 -0.67443
39 6PY -0.17529 0.14424 -0.23972 -0.64295 0.22613
40 6PZ -0.22111 -1.07016 0.97952 0.27452 0.45152
41 7PX 0.22231 0.07004 -0.39176 0.56443 -0.61263
42 7PY -0.52519 0.10830 -0.24377 0.28320 -0.09278
43 7PZ -0.65121 -0.29148 0.55491 0.07565 -0.49344
44 8D 0 0.02407 -0.17649 0.18093 0.02489 0.07609
45 8D+1 -0.05732 0.00785 0.03263 0.02680 -0.09220
46 8D-1 0.01886 0.09380 -0.09378 -0.01402 0.00698
47 8D+2 -0.03092 0.10691 -0.12037 0.05173 -0.03662
48 8D-2 0.02744 -0.09112 0.05333 -0.02250 0.03833
49 9D 0 -0.23707 -0.08849 0.08550 -0.17441 -0.04743
50 9D+1 0.09834 -0.00372 0.02016 -0.24197 0.08328
51 9D-1 0.08416 0.10416 -0.18655 0.03404 0.05761
52 9D+2 0.32049 0.03314 0.05585 -0.02441 -0.18616
53 9D-2 -0.05585 -0.00389 0.11506 0.09839 0.21626
54 10F 0 0.08903 -0.00996 -0.02788 0.23609 0.02111
55 10F+1 0.10764 0.01871 0.00165 0.08622 -0.02678
56 10F-1 0.01007 -0.06498 0.03454 0.04856 0.02086
57 10F+2 -0.11376 -0.00243 0.02782 0.11682 0.01198
58 10F-2 0.08217 -0.02738 -0.07393 -0.05841 0.16380
59 10F+3 -0.18177 0.01164 -0.05664 0.03033 0.08143
60 10F-3 -0.04839 0.07053 -0.06396 -0.05909 0.04412
61 3 H 1S 0.02695 0.03374 -0.08081 0.13718 0.09620
62 2S -0.86147 1.16726 1.36184 -0.78944 -0.35240
63 3S -0.09461 0.31219 0.35231 -0.00483 0.08317
64 4PX 0.12642 -0.02850 0.16100 -0.25198 -0.44690
65 4PY 0.01610 0.19506 0.12202 -0.37215 0.15423
66 4PZ 0.03379 0.33494 0.27451 0.25516 0.24199
67 5PX -0.05544 -0.15416 -0.22344 0.24221 0.36962
68 5PY 0.14557 -0.44826 -0.38274 0.47682 -0.18301
69 5PZ 0.20511 -1.01613 -0.99435 0.12421 -0.38457
70 6D 0 0.01134 0.14656 0.18060 -0.05060 0.20943
71 6D+1 -0.18000 0.00663 0.03431 0.13699 0.00698
72 6D-1 0.09399 0.23637 0.08594 0.02089 -0.00517
73 6D+2 0.14036 0.05743 0.11604 -0.03629 -0.16683
74 6D-2 0.18129 -0.03632 0.00316 -0.12842 -0.03632
75 4 H 1S 0.07990 -0.05096 0.05490 0.13182 0.14236
76 2S 0.23676 -0.75406 -1.28233 -1.37787 -1.60192
77 3S 0.11079 -0.25439 -0.32547 -0.19466 -0.22415
78 4PX -0.16534 0.29612 0.31493 0.07156 0.07156
79 4PY -0.23717 -0.23550 -0.28889 0.08780 0.23737
80 4PZ 0.45485 0.01161 -0.17303 -0.10112 0.30982
81 5PX 0.26095 -0.87302 -1.06026 -0.62474 -0.68848
82 5PY 0.12745 0.41677 0.47566 0.23094 0.04510
83 5PZ -0.30163 -0.07625 0.02728 -0.02290 -0.39596
84 6D 0 -0.18713 0.03745 0.12063 0.30486 -0.04890
85 6D+1 0.16961 0.01638 0.05995 0.00215 -0.10154
86 6D-1 -0.04807 -0.01396 0.09120 -0.04219 -0.27878
87 6D+2 -0.10312 -0.18442 -0.22871 -0.03521 -0.14676
88 6D-2 0.05921 0.17356 0.06491 -0.12392 -0.04939
89 5 H 1S -0.02695 0.03374 0.08081 0.13718 -0.09620
90 2S 0.86147 1.16726 -1.36184 -0.78944 0.35240
91 3S 0.09461 0.31219 -0.35231 -0.00483 -0.08317
92 4PX 0.12642 0.02850 0.16100 0.25198 -0.44690
93 4PY 0.01610 -0.19506 0.12202 0.37215 0.15423
94 4PZ -0.03379 0.33494 -0.27451 0.25516 -0.24199
95 5PX -0.05544 0.15416 -0.22344 -0.24221 0.36962
96 5PY 0.14557 0.44826 -0.38274 -0.47682 -0.18301
97 5PZ -0.20511 -1.01613 0.99435 0.12421 0.38457
98 6D 0 -0.01134 0.14656 -0.18060 -0.05060 -0.20943
99 6D+1 -0.18000 -0.00663 0.03431 -0.13699 0.00698
100 6D-1 0.09399 -0.23637 0.08594 -0.02089 -0.00517
101 6D+2 -0.14036 0.05743 -0.11604 -0.03629 0.16683
102 6D-2 -0.18129 -0.03632 -0.00316 -0.12842 0.03632
103 6 H 1S -0.07990 -0.05096 -0.05490 0.13182 -0.14236
104 2S -0.23676 -0.75406 1.28233 -1.37787 1.60192
105 3S -0.11079 -0.25439 0.32547 -0.19466 0.22415
106 4PX -0.16534 -0.29612 0.31493 -0.07156 0.07156
107 4PY -0.23717 0.23550 -0.28889 -0.08780 0.23737
108 4PZ -0.45485 0.01161 0.17303 -0.10112 -0.30982
109 5PX 0.26095 0.87302 -1.06026 0.62474 -0.68848
110 5PY 0.12745 -0.41677 0.47566 -0.23094 0.04510
111 5PZ 0.30163 -0.07625 -0.02728 -0.02290 0.39596
112 6D 0 0.18713 0.03745 -0.12063 0.30486 0.04890
113 6D+1 0.16961 -0.01638 0.05995 -0.00215 -0.10154
114 6D-1 -0.04807 0.01396 0.09120 0.04219 -0.27878
115 6D+2 0.10312 -0.18442 0.22871 -0.03521 0.14676
116 6D-2 -0.05921 0.17356 -0.06491 -0.12392 0.04939
71 72 73 74 75
V V V V V
Eigenvalues -- 3.97511 4.04003 4.06954 4.13281 4.16350
1 1 N 1S 0.01738 0.03895 0.00705 0.04560 0.00594
2 2S -0.18067 0.27364 -0.02173 0.21760 0.28810
3 3S -0.14488 0.11918 0.00878 0.08930 0.16060
4 4S 0.12124 1.23063 -0.03645 0.67301 1.18172
5 5PX -0.06666 -0.07258 0.23633 -0.04469 0.06148
6 5PY -0.05456 -0.08046 0.07616 0.20127 0.08388
7 5PZ 0.00122 -0.14338 0.25312 -0.08109 0.09332
8 6PX 0.18619 0.22380 -0.61703 -0.22383 -0.46315
9 6PY 0.13628 0.18735 0.11989 -0.00274 0.06522
10 6PZ 0.12920 0.50451 -0.77417 0.31109 0.05230
11 7PX -0.29088 0.13901 0.07853 -0.32557 -0.54059
12 7PY 0.07221 -0.08374 0.03448 0.08372 0.23424
13 7PZ 0.27086 0.48960 -0.17307 0.01786 0.32891
14 8D 0 0.03100 0.04234 0.05082 -0.02505 -0.10412
15 8D+1 -0.00802 0.13876 0.06256 0.15575 0.05504
16 8D-1 0.00164 0.07914 0.10496 0.04191 0.00158
17 8D+2 0.02613 0.16402 -0.00359 -0.08616 -0.11679
18 8D-2 -0.00911 -0.10911 0.04981 -0.11113 0.08773
19 9D 0 -0.07114 0.11351 -0.42900 -0.17508 0.27280
20 9D+1 -0.25250 -0.22281 -0.06665 -0.35197 -0.19998
21 9D-1 0.10063 0.04539 -0.31172 0.17452 -0.12672
22 9D+2 -0.15899 -0.50988 -0.01503 0.07814 0.19028
23 9D-2 -0.04945 0.05639 -0.40652 0.33781 -0.39678
24 10F 0 -0.07943 0.03447 0.04126 0.13956 0.03435
25 10F+1 -0.07838 0.03079 0.07322 0.06757 0.11530
26 10F-1 0.01831 0.10400 0.14936 0.02144 0.17335
27 10F+2 0.09217 -0.03800 0.20931 -0.08440 -0.06673
28 10F-2 -0.15034 -0.09777 0.02413 -0.04902 -0.03909
29 10F+3 -0.00226 -0.13063 -0.04079 -0.03250 0.00039
30 10F-3 -0.04511 0.15146 -0.06279 0.18422 0.18091
31 2 N 1S 0.01738 -0.03895 0.00705 0.04560 0.00594
32 2S -0.18067 -0.27364 -0.02173 0.21760 0.28810
33 3S -0.14488 -0.11918 0.00878 0.08930 0.16060
34 4S 0.12124 -1.23063 -0.03645 0.67301 1.18172
35 5PX 0.06666 -0.07258 -0.23633 0.04469 -0.06148
36 5PY 0.05456 -0.08046 -0.07616 -0.20127 -0.08388
37 5PZ 0.00122 0.14338 0.25312 -0.08109 0.09332
38 6PX -0.18619 0.22380 0.61703 0.22383 0.46315
39 6PY -0.13628 0.18735 -0.11989 0.00274 -0.06522
40 6PZ 0.12920 -0.50451 -0.77417 0.31109 0.05230
41 7PX 0.29088 0.13901 -0.07853 0.32557 0.54059
42 7PY -0.07221 -0.08374 -0.03448 -0.08372 -0.23424
43 7PZ 0.27086 -0.48960 -0.17307 0.01786 0.32891
44 8D 0 0.03100 -0.04234 0.05082 -0.02505 -0.10412
45 8D+1 0.00802 0.13876 -0.06256 -0.15575 -0.05504
46 8D-1 -0.00164 0.07914 -0.10496 -0.04191 -0.00158
47 8D+2 0.02613 -0.16402 -0.00359 -0.08616 -0.11679
48 8D-2 -0.00911 0.10911 0.04981 -0.11113 0.08773
49 9D 0 -0.07114 -0.11351 -0.42900 -0.17508 0.27280
50 9D+1 0.25250 -0.22281 0.06665 0.35197 0.19998
51 9D-1 -0.10063 0.04539 0.31172 -0.17452 0.12672
52 9D+2 -0.15899 0.50988 -0.01503 0.07814 0.19028
53 9D-2 -0.04945 -0.05639 -0.40652 0.33781 -0.39678
54 10F 0 -0.07943 -0.03447 0.04126 0.13956 0.03435
55 10F+1 0.07838 0.03079 -0.07322 -0.06757 -0.11530
56 10F-1 -0.01831 0.10400 -0.14936 -0.02144 -0.17335
57 10F+2 0.09217 0.03800 0.20931 -0.08440 -0.06673
58 10F-2 -0.15034 0.09777 0.02413 -0.04902 -0.03909
59 10F+3 0.00226 -0.13063 0.04079 0.03250 -0.00039
60 10F-3 0.04511 0.15146 0.06279 -0.18422 -0.18091
61 3 H 1S 0.14838 0.00444 0.06341 0.00489 -0.02711
62 2S -0.32628 -0.98348 0.93467 -0.27946 -0.47994
63 3S -0.00969 -0.29546 -0.04167 -0.09334 -0.15458
64 4PX -0.40596 -0.13061 0.32364 -0.09176 -0.19157
65 4PY 0.16609 -0.05737 0.01930 0.05011 -0.25399
66 4PZ 0.04766 -0.30414 -0.33055 -0.28571 0.06187
67 5PX 0.43932 0.34693 -0.40073 0.23208 0.43702
68 5PY -0.16551 0.17182 -0.22541 -0.06474 0.46766
69 5PZ -0.00539 0.72167 -0.22688 0.43664 -0.00746
70 6D 0 0.01972 -0.19837 -0.12895 -0.32125 0.20913
71 6D+1 -0.23035 -0.22490 0.10534 -0.06921 -0.29948
72 6D-1 0.24803 0.04045 0.11491 0.16228 -0.36503
73 6D+2 -0.04951 -0.01055 0.00859 -0.06861 0.07732
74 6D-2 0.02582 -0.15769 0.16033 -0.15782 -0.16671
75 4 H 1S 0.14735 0.03138 -0.00953 -0.02733 0.00039
76 2S 0.03032 0.31645 -0.77828 -0.33265 -1.03642
77 3S 0.09598 -0.10134 -0.00412 -0.21557 -0.13892
78 4PX -0.14473 0.47884 -0.00855 0.25286 0.10915
79 4PY 0.03487 0.04465 0.17918 -0.13610 0.26398
80 4PZ 0.50878 0.02254 0.06652 0.02927 0.13297
81 5PX 0.34546 -0.25605 -0.55489 -0.31120 -0.57582
82 5PY -0.16342 -0.18725 -0.15466 0.32301 -0.20269
83 5PZ -0.47184 -0.07945 -0.20378 -0.26746 -0.33159
84 6D 0 -0.11758 0.09066 0.15002 0.09397 -0.00630
85 6D+1 -0.16480 0.02435 -0.07842 -0.34231 -0.09900
86 6D-1 0.17897 0.01283 0.17960 0.06595 0.08646
87 6D+2 0.17161 -0.25304 -0.18139 0.01289 -0.32813
88 6D-2 -0.17436 -0.18193 -0.32868 0.28185 -0.08691
89 5 H 1S 0.14838 -0.00444 0.06341 0.00489 -0.02711
90 2S -0.32628 0.98348 0.93467 -0.27946 -0.47994
91 3S -0.00969 0.29546 -0.04167 -0.09334 -0.15458
92 4PX 0.40596 -0.13061 -0.32364 0.09176 0.19157
93 4PY -0.16609 -0.05737 -0.01930 -0.05011 0.25399
94 4PZ 0.04766 0.30414 -0.33055 -0.28571 0.06187
95 5PX -0.43932 0.34693 0.40073 -0.23208 -0.43702
96 5PY 0.16551 0.17182 0.22541 0.06474 -0.46766
97 5PZ -0.00539 -0.72167 -0.22688 0.43664 -0.00746
98 6D 0 0.01972 0.19837 -0.12895 -0.32125 0.20913
99 6D+1 0.23035 -0.22490 -0.10534 0.06921 0.29948
100 6D-1 -0.24803 0.04045 -0.11491 -0.16228 0.36503
101 6D+2 -0.04951 0.01055 0.00859 -0.06861 0.07732
102 6D-2 0.02582 0.15769 0.16033 -0.15782 -0.16671
103 6 H 1S 0.14735 -0.03138 -0.00953 -0.02733 0.00039
104 2S 0.03032 -0.31645 -0.77828 -0.33265 -1.03642
105 3S 0.09598 0.10134 -0.00412 -0.21557 -0.13892
106 4PX 0.14473 0.47884 0.00855 -0.25286 -0.10915
107 4PY -0.03487 0.04465 -0.17918 0.13610 -0.26398
108 4PZ 0.50878 -0.02254 0.06652 0.02927 0.13297
109 5PX -0.34546 -0.25605 0.55489 0.31120 0.57582
110 5PY 0.16342 -0.18725 0.15466 -0.32301 0.20269
111 5PZ -0.47184 0.07945 -0.20378 -0.26746 -0.33159
112 6D 0 -0.11758 -0.09066 0.15002 0.09397 -0.00630
113 6D+1 0.16480 0.02435 0.07842 0.34231 0.09900
114 6D-1 -0.17897 0.01283 -0.17960 -0.06595 -0.08646
115 6D+2 0.17161 0.25304 -0.18139 0.01289 -0.32813
116 6D-2 -0.17436 0.18193 -0.32868 0.28185 -0.08691
76 77 78 79 80
V V V V V
Eigenvalues -- 4.17473 4.21257 4.25853 4.27614 4.33018
1 1 N 1S 0.00960 -0.03501 0.02853 -0.03315 0.07096
2 2S -0.10135 -0.22977 0.17451 0.20045 -0.06269
3 3S -0.07952 -0.09011 0.10412 0.17109 -0.16117
4 4S 1.28425 -0.52238 -0.70367 1.50486 -0.04106
5 5PX 0.08084 -0.27103 0.05704 0.09042 -0.12650
6 5PY 0.10554 0.16597 -0.26970 -0.09775 -0.01613
7 5PZ 0.03246 -0.12028 0.03950 0.02017 -0.11688
8 6PX -0.42533 0.80427 -0.23956 -0.38000 0.94930
9 6PY -0.49106 -0.41773 0.42620 0.27644 0.16211
10 6PZ -0.14136 0.21236 -0.15258 0.25264 0.85407
11 7PX -0.40614 0.48438 0.02472 0.02587 0.54226
12 7PY -0.70992 -0.47165 -0.01052 -0.48349 -0.18885
13 7PZ -0.04935 -0.29893 -0.23570 0.44444 0.40963
14 8D 0 0.04884 -0.04338 -0.02548 -0.05877 -0.04526
15 8D+1 0.14090 -0.04820 -0.00959 -0.06999 0.14151
16 8D-1 0.01041 -0.03252 0.16796 0.02594 -0.03013
17 8D+2 0.05074 -0.00050 -0.03243 -0.17501 0.16943
18 8D-2 0.07882 -0.03111 -0.04208 -0.07619 -0.06048
19 9D 0 -0.40063 0.24850 0.23388 0.11629 0.39591
20 9D+1 -0.51789 0.13928 0.34274 0.50835 -0.39820
21 9D-1 0.00156 0.28564 -0.44231 -0.01212 0.19298
22 9D+2 -0.28277 -0.56642 0.62714 0.40783 -0.73077
23 9D-2 -0.18660 0.13600 0.05269 0.16638 -0.00019
24 10F 0 0.07577 0.08234 0.08613 0.07443 0.02752
25 10F+1 0.01381 -0.10136 0.06196 0.12206 0.05966
26 10F-1 -0.08265 -0.14566 -0.01648 0.25255 0.04006
27 10F+2 0.04836 0.02097 0.00107 0.08067 -0.06215
28 10F-2 -0.00719 0.01867 -0.16721 -0.05491 -0.00587
29 10F+3 0.04831 -0.09153 -0.00087 -0.10979 -0.01584
30 10F-3 -0.03877 0.01764 0.03049 0.01948 -0.28195
31 2 N 1S -0.00960 0.03501 -0.02853 -0.03315 0.07096
32 2S 0.10135 0.22977 -0.17451 0.20045 -0.06269
33 3S 0.07952 0.09011 -0.10412 0.17109 -0.16117
34 4S -1.28425 0.52238 0.70367 1.50486 -0.04106
35 5PX 0.08084 -0.27103 0.05704 -0.09042 0.12650
36 5PY 0.10554 0.16597 -0.26970 0.09775 0.01613
37 5PZ -0.03246 0.12028 -0.03950 0.02017 -0.11688
38 6PX -0.42533 0.80427 -0.23956 0.38000 -0.94930
39 6PY -0.49106 -0.41773 0.42620 -0.27644 -0.16211
40 6PZ 0.14136 -0.21236 0.15258 0.25264 0.85407
41 7PX -0.40614 0.48438 0.02472 -0.02587 -0.54226
42 7PY -0.70992 -0.47165 -0.01052 0.48349 0.18885
43 7PZ 0.04935 0.29893 0.23570 0.44444 0.40963
44 8D 0 -0.04884 0.04338 0.02548 -0.05877 -0.04526
45 8D+1 0.14090 -0.04820 -0.00959 0.06999 -0.14151
46 8D-1 0.01041 -0.03252 0.16796 -0.02594 0.03013
47 8D+2 -0.05074 0.00050 0.03243 -0.17501 0.16943
48 8D-2 -0.07882 0.03111 0.04208 -0.07619 -0.06048
49 9D 0 0.40063 -0.24850 -0.23388 0.11629 0.39591
50 9D+1 -0.51789 0.13928 0.34274 -0.50835 0.39820
51 9D-1 0.00156 0.28564 -0.44231 0.01212 -0.19298
52 9D+2 0.28277 0.56642 -0.62714 0.40783 -0.73077
53 9D-2 0.18660 -0.13600 -0.05269 0.16638 -0.00019
54 10F 0 -0.07577 -0.08234 -0.08613 0.07443 0.02752
55 10F+1 0.01381 -0.10136 0.06196 -0.12206 -0.05966
56 10F-1 -0.08265 -0.14566 -0.01648 -0.25255 -0.04006
57 10F+2 -0.04836 -0.02097 -0.00107 0.08067 -0.06215
58 10F-2 0.00719 -0.01867 0.16721 -0.05491 -0.00587
59 10F+3 0.04831 -0.09153 -0.00087 0.10979 0.01584
60 10F-3 -0.03877 0.01764 0.03049 -0.01948 0.28195
61 3 H 1S 0.10531 -0.07576 -0.03820 0.03663 0.04049
62 2S 0.51133 -0.12432 0.38936 -1.23885 -1.28523
63 3S 0.04533 0.10041 -0.07628 -0.18240 -0.18521
64 4PX -0.23603 -0.03412 0.05266 0.03920 -0.00852
65 4PY -0.49554 -0.27796 -0.48278 -0.22671 -0.14614
66 4PZ 0.08095 0.37997 -0.05640 0.10172 -0.08879
67 5PX 0.37938 0.03960 -0.26081 -0.13001 0.44661
68 5PY 0.21850 0.27112 0.70719 0.69706 0.38762
69 5PZ -0.44994 -0.12100 -0.10862 0.42168 0.76642
70 6D 0 0.20558 0.10692 0.19063 -0.09528 -0.09322
71 6D+1 -0.17688 -0.10957 0.22450 0.06465 -0.45600
72 6D-1 0.15968 0.13461 -0.42359 -0.29791 -0.08483
73 6D+2 0.11124 0.08786 0.17520 -0.03079 0.16573
74 6D-2 -0.23844 -0.05233 0.08429 0.20447 -0.02317
75 4 H 1S 0.10041 0.03051 -0.13060 -0.02544 0.21370
76 2S -0.56187 1.39545 -0.31276 -0.90082 1.45034
77 3S -0.09622 0.27867 -0.04744 -0.04110 0.13377
78 4PX -0.05992 0.01929 0.06464 -0.31339 0.30901
79 4PY -0.24126 0.18693 -0.13687 -0.47126 -0.35467
80 4PZ 0.20886 -0.36583 -0.01389 0.19031 -0.11350
81 5PX -0.08733 0.63978 -0.38071 -0.13384 0.60852
82 5PY 0.20917 -0.40544 0.35928 0.91051 -0.06991
83 5PZ -0.48305 0.66327 0.14208 -0.15926 0.20531
84 6D 0 0.02289 0.06628 0.06987 0.08930 0.10353
85 6D+1 -0.36755 0.29362 0.10664 0.10713 0.14251
86 6D-1 0.17745 -0.30535 -0.16488 0.15319 0.01088
87 6D+2 0.12182 -0.05893 -0.04230 0.12390 0.26717
88 6D-2 -0.11265 -0.15023 0.31040 0.31657 -0.30776
89 5 H 1S -0.10531 0.07576 0.03820 0.03663 0.04049
90 2S -0.51133 0.12432 -0.38936 -1.23885 -1.28523
91 3S -0.04533 -0.10041 0.07628 -0.18240 -0.18521
92 4PX -0.23603 -0.03412 0.05266 -0.03920 0.00852
93 4PY -0.49554 -0.27796 -0.48278 0.22671 0.14614
94 4PZ -0.08095 -0.37997 0.05640 0.10172 -0.08879
95 5PX 0.37938 0.03960 -0.26081 0.13001 -0.44661
96 5PY 0.21850 0.27112 0.70719 -0.69706 -0.38762
97 5PZ 0.44994 0.12100 0.10862 0.42168 0.76642
98 6D 0 -0.20558 -0.10692 -0.19063 -0.09528 -0.09322
99 6D+1 -0.17688 -0.10957 0.22450 -0.06465 0.45600
100 6D-1 0.15968 0.13461 -0.42359 0.29791 0.08483
101 6D+2 -0.11124 -0.08786 -0.17520 -0.03079 0.16573
102 6D-2 0.23844 0.05233 -0.08429 0.20447 -0.02317
103 6 H 1S -0.10041 -0.03051 0.13060 -0.02544 0.21370
104 2S 0.56187 -1.39545 0.31276 -0.90082 1.45034
105 3S 0.09622 -0.27867 0.04744 -0.04110 0.13377
106 4PX -0.05992 0.01929 0.06464 0.31339 -0.30901
107 4PY -0.24126 0.18693 -0.13687 0.47126 0.35467
108 4PZ -0.20886 0.36583 0.01389 0.19031 -0.11350
109 5PX -0.08733 0.63978 -0.38071 0.13384 -0.60852
110 5PY 0.20917 -0.40544 0.35928 -0.91051 0.06991
111 5PZ 0.48305 -0.66327 -0.14208 -0.15926 0.20531
112 6D 0 -0.02289 -0.06628 -0.06987 0.08930 0.10353
113 6D+1 -0.36755 0.29362 0.10664 -0.10713 -0.14251
114 6D-1 0.17745 -0.30535 -0.16488 -0.15319 -0.01088
115 6D+2 -0.12182 0.05893 0.04230 0.12390 0.26717
116 6D-2 0.11265 0.15023 -0.31040 0.31657 -0.30776
81 82 83 84 85
V V V V V
Eigenvalues -- 4.42660 4.49472 4.50065 4.55979 4.56417
1 1 N 1S 0.00371 0.01047 -0.01956 0.01925 0.08909
2 2S -0.02641 -0.03911 0.04948 -0.18234 -0.23683
3 3S -0.03280 -0.05521 0.05179 -0.12520 -0.30249
4 4S -0.51282 -1.25717 1.18919 -1.13489 -0.40917
5 5PX -0.02423 0.06626 0.17191 -0.00615 0.09327
6 5PY 0.06398 0.17402 -0.12243 -0.02836 -0.02382
7 5PZ 0.23525 0.13496 -0.01200 -0.06602 -0.01078
8 6PX -0.57111 -0.54987 -0.52310 1.00585 -1.11926
9 6PY -0.30941 -0.35502 0.34310 -0.01682 -0.36501
10 6PZ -1.30121 -0.81583 0.20500 0.81211 -1.31660
11 7PX -0.43180 0.18415 -0.16883 0.83768 -0.59424
12 7PY -0.17630 0.07758 -0.10556 0.09493 -0.27937
13 7PZ -0.86032 -0.48035 0.38521 0.47912 -0.53058
14 8D 0 0.18703 0.06466 0.09064 -0.06946 0.17303
15 8D+1 -0.00013 -0.02807 0.04892 0.03287 0.14446
16 8D-1 -0.04481 0.17840 -0.20959 -0.03343 0.19907
17 8D+2 -0.00485 0.00490 -0.00832 0.03520 -0.06887
18 8D-2 -0.08227 0.13675 0.02838 -0.24034 -0.03016
19 9D 0 -0.88806 -0.62380 -0.26675 0.45609 -0.63494
20 9D+1 -0.03946 -0.01751 -0.20252 -0.10186 -0.35837
21 9D-1 0.33139 -0.76882 0.21880 0.16332 -0.59975
22 9D+2 0.01896 -0.06908 0.07691 -0.18527 0.34516
23 9D-2 0.13801 -0.59982 -0.13970 0.42445 -0.30195
24 10F 0 -0.02928 -0.00382 -0.08106 -0.07454 -0.09356
25 10F+1 0.02681 0.06789 0.11237 -0.19813 -0.02006
26 10F-1 -0.19399 -0.01058 -0.15578 -0.02446 -0.19768
27 10F+2 -0.05882 0.06726 -0.14942 0.14295 0.06050
28 10F-2 -0.09138 0.05304 0.05643 0.09708 -0.05657
29 10F+3 -0.17686 0.14311 -0.05360 -0.15442 -0.02154
30 10F-3 0.17970 -0.06317 0.00220 -0.02696 -0.02066
31 2 N 1S -0.00371 -0.01047 -0.01956 -0.01925 0.08909
32 2S 0.02641 0.03911 0.04948 0.18234 -0.23683
33 3S 0.03280 0.05521 0.05179 0.12520 -0.30249
34 4S 0.51282 1.25717 1.18919 1.13489 -0.40917
35 5PX -0.02423 0.06626 -0.17191 -0.00615 -0.09327
36 5PY 0.06398 0.17402 0.12243 -0.02836 0.02382
37 5PZ -0.23525 -0.13496 -0.01200 0.06602 -0.01078
38 6PX -0.57111 -0.54987 0.52310 1.00585 1.11926
39 6PY -0.30941 -0.35502 -0.34310 -0.01682 0.36501
40 6PZ 1.30121 0.81583 0.20500 -0.81211 -1.31660
41 7PX -0.43180 0.18415 0.16883 0.83768 0.59424
42 7PY -0.17630 0.07758 0.10556 0.09493 0.27937
43 7PZ 0.86032 0.48035 0.38521 -0.47912 -0.53058
44 8D 0 -0.18703 -0.06466 0.09064 0.06946 0.17303
45 8D+1 -0.00013 -0.02807 -0.04892 0.03287 -0.14446
46 8D-1 -0.04481 0.17840 0.20959 -0.03343 -0.19907
47 8D+2 0.00485 -0.00490 -0.00832 -0.03520 -0.06887
48 8D-2 0.08227 -0.13675 0.02838 0.24034 -0.03016
49 9D 0 0.88806 0.62380 -0.26675 -0.45609 -0.63494
50 9D+1 -0.03946 -0.01751 0.20252 -0.10186 0.35837
51 9D-1 0.33139 -0.76882 -0.21880 0.16332 0.59975
52 9D+2 -0.01896 0.06908 0.07691 0.18527 0.34516
53 9D-2 -0.13801 0.59982 -0.13970 -0.42445 -0.30195
54 10F 0 0.02928 0.00382 -0.08106 0.07454 -0.09356
55 10F+1 0.02681 0.06789 -0.11237 -0.19813 0.02006
56 10F-1 -0.19399 -0.01058 0.15578 -0.02446 0.19768
57 10F+2 0.05882 -0.06726 -0.14942 -0.14295 0.06050
58 10F-2 0.09138 -0.05304 0.05643 -0.09708 -0.05657
59 10F+3 -0.17686 0.14311 0.05360 -0.15442 0.02154
60 10F-3 0.17970 -0.06317 -0.00220 -0.02696 0.02066
61 3 H 1S -0.03826 0.14026 0.12312 -0.03834 0.23891
62 2S 1.97762 1.70713 -0.58097 -0.89745 2.15609
63 3S 0.40109 0.05849 -0.05931 -0.15154 0.21939
64 4PX 0.18304 0.19147 0.30007 0.26420 -0.12332
65 4PY -0.02048 -0.12059 -0.28012 -0.11207 -0.21467
66 4PZ -0.06123 -0.25191 0.12531 0.10314 -0.33588
67 5PX -0.59583 -0.53140 -0.24105 -0.27316 -0.12456
68 5PY -0.78472 -0.07735 0.27988 0.39084 -0.19695
69 5PZ -0.81246 -0.69569 0.00515 0.44219 -1.16712
70 6D 0 -0.09975 0.20272 -0.01958 -0.15166 0.70501
71 6D+1 0.36795 0.18823 0.17626 0.25619 0.13286
72 6D-1 0.52244 -0.01593 -0.00205 -0.23017 0.28452
73 6D+2 -0.00387 0.17447 0.32121 0.13059 0.06002
74 6D-2 0.13399 0.21178 -0.03089 -0.18124 0.03992
75 4 H 1S -0.00391 -0.19932 0.08340 0.02664 0.03330
76 2S -1.06424 -0.26183 -1.08637 1.93584 -1.50756
77 3S -0.25744 0.11325 -0.10532 0.31956 -0.14052
78 4PX 0.04078 -0.13048 -0.09551 0.17604 0.02191
79 4PY 0.01290 0.32162 -0.08597 0.16753 -0.14436
80 4PZ 0.05670 0.00063 0.27724 0.21300 -0.07949
81 5PX -0.65243 -0.39095 -0.39244 0.87841 -0.83510
82 5PY 0.36528 -0.61242 0.24569 -0.43494 0.43176
83 5PZ -0.30546 -0.07104 -0.75962 -0.09173 -0.22782
84 6D 0 0.09178 0.07593 -0.07836 -0.45911 0.15129
85 6D+1 -0.36183 -0.16347 -0.53208 -0.09483 -0.07364
86 6D-1 -0.17592 0.01168 0.01086 -0.00008 0.11164
87 6D+2 -0.08209 -0.45441 0.07893 0.22176 -0.10816
88 6D-2 0.27663 -0.42591 -0.07556 -0.25895 0.21094
89 5 H 1S 0.03826 -0.14026 0.12312 0.03834 0.23891
90 2S -1.97762 -1.70713 -0.58097 0.89745 2.15609
91 3S -0.40109 -0.05849 -0.05931 0.15154 0.21939
92 4PX 0.18304 0.19147 -0.30007 0.26420 0.12332
93 4PY -0.02048 -0.12059 0.28012 -0.11207 0.21467
94 4PZ 0.06123 0.25191 0.12531 -0.10314 -0.33588
95 5PX -0.59583 -0.53140 0.24105 -0.27316 0.12456
96 5PY -0.78472 -0.07735 -0.27988 0.39084 0.19695
97 5PZ 0.81246 0.69569 0.00515 -0.44219 -1.16712
98 6D 0 0.09975 -0.20272 -0.01958 0.15166 0.70501
99 6D+1 0.36795 0.18823 -0.17626 0.25619 -0.13286
100 6D-1 0.52244 -0.01593 0.00205 -0.23017 -0.28452
101 6D+2 0.00387 -0.17447 0.32121 -0.13059 0.06002
102 6D-2 -0.13399 -0.21178 -0.03089 0.18124 0.03992
103 6 H 1S 0.00391 0.19932 0.08340 -0.02664 0.03330
104 2S 1.06424 0.26183 -1.08637 -1.93584 -1.50756
105 3S 0.25744 -0.11325 -0.10532 -0.31956 -0.14052
106 4PX 0.04078 -0.13048 0.09551 0.17604 -0.02191
107 4PY 0.01290 0.32162 0.08597 0.16753 0.14436
108 4PZ -0.05670 -0.00063 0.27724 -0.21300 -0.07949
109 5PX -0.65243 -0.39095 0.39244 0.87841 0.83510
110 5PY 0.36528 -0.61242 -0.24569 -0.43494 -0.43176
111 5PZ 0.30546 0.07104 -0.75962 0.09173 -0.22782
112 6D 0 -0.09178 -0.07593 -0.07836 0.45911 0.15129
113 6D+1 -0.36183 -0.16347 0.53208 -0.09483 0.07364
114 6D-1 -0.17592 0.01168 -0.01086 -0.00008 -0.11164
115 6D+2 0.08209 0.45441 0.07893 -0.22176 -0.10816
116 6D-2 -0.27663 0.42591 -0.07556 0.25895 0.21094
86 87 88 89 90
V V V V V
Eigenvalues -- 4.64759 4.66915 4.69760 4.90028 4.96486
1 1 N 1S 0.12080 0.14163 0.02528 0.03984 -0.04693
2 2S -0.48711 -0.22875 -0.26026 0.12461 0.04835
3 3S -0.52445 -0.42423 -0.22811 -0.03104 0.03907
4 4S -1.83592 -0.79963 -1.07344 -0.12233 2.58689
5 5PX 0.13401 0.06627 -0.02524 -0.30655 -0.03748
6 5PY -0.11492 0.06075 0.10123 0.02975 0.16406
7 5PZ -0.08643 -0.05756 0.18702 0.09820 0.14049
8 6PX -0.22107 0.95688 1.26089 0.42918 0.12318
9 6PY -0.37201 -0.46468 -0.60508 0.17462 -0.77816
10 6PZ -0.89047 0.36989 0.12815 -0.55419 -0.27152
11 7PX -0.07584 0.43121 0.73999 -0.01343 0.02623
12 7PY -0.13383 -0.19262 -0.17611 0.02418 -1.32792
13 7PZ -0.65103 0.23077 0.19645 -0.22482 -0.16957
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15 8D+1 0.16641 0.09471 0.07519 -0.13102 -0.43130
16 8D-1 0.14192 0.14026 0.01140 -0.03865 0.04790
17 8D+2 0.11687 0.06266 0.25992 -0.00767 0.42620
18 8D-2 -0.02039 -0.21850 0.03333 -0.19962 0.08037
19 9D 0 -0.40032 0.42240 -0.02708 -0.26409 -0.50508
20 9D+1 -0.34010 0.03842 -0.19160 0.74189 0.57189
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23 9D-2 -0.02708 0.84481 0.15540 -0.06548 0.02891
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26 10F-1 -0.10173 0.04392 0.09716 -0.05628 0.23885
27 10F+2 0.14078 0.15425 -0.02199 -0.20486 0.05430
28 10F-2 -0.05122 -0.15338 -0.19598 -0.24477 0.37921
29 10F+3 0.08288 0.12230 0.30791 -0.05622 0.02420
30 10F-3 -0.06738 -0.01814 -0.07254 0.04976 0.30263
31 2 N 1S -0.12080 0.14163 -0.02528 0.03984 0.04693
32 2S 0.48711 -0.22875 0.26026 0.12461 -0.04835
33 3S 0.52445 -0.42423 0.22811 -0.03104 -0.03907
34 4S 1.83592 -0.79963 1.07344 -0.12233 -2.58689
35 5PX 0.13401 -0.06627 -0.02524 0.30655 -0.03748
36 5PY -0.11492 -0.06075 0.10123 -0.02975 0.16406
37 5PZ 0.08643 -0.05756 -0.18702 0.09820 -0.14049
38 6PX -0.22107 -0.95688 1.26089 -0.42918 0.12318
39 6PY -0.37201 0.46468 -0.60508 -0.17462 -0.77816
40 6PZ 0.89047 0.36989 -0.12815 -0.55419 0.27152
41 7PX -0.07584 -0.43121 0.73999 0.01343 0.02623
42 7PY -0.13383 0.19262 -0.17611 -0.02418 -1.32792
43 7PZ 0.65103 0.23077 -0.19645 -0.22482 0.16957
44 8D 0 -0.14430 -0.11549 0.04015 0.14528 -0.22737
45 8D+1 0.16641 -0.09471 0.07519 0.13102 -0.43130
46 8D-1 0.14192 -0.14026 0.01140 0.03865 0.04790
47 8D+2 -0.11687 0.06266 -0.25992 -0.00767 -0.42620
48 8D-2 0.02039 -0.21850 -0.03333 -0.19962 -0.08037
49 9D 0 0.40032 0.42240 0.02708 -0.26409 0.50508
50 9D+1 -0.34010 -0.03842 -0.19160 -0.74189 0.57189
51 9D-1 -0.52032 0.12468 0.49764 0.06481 0.04180
52 9D+2 0.06065 -0.16006 1.02637 -0.15440 0.82827
53 9D-2 0.02708 0.84481 -0.15540 -0.06548 -0.02891
54 10F 0 0.24642 -0.11200 -0.03493 -0.13645 -0.01094
55 10F+1 -0.31120 0.15730 0.07814 -0.13807 -0.09969
56 10F-1 -0.10173 -0.04392 0.09716 0.05628 0.23885
57 10F+2 -0.14078 0.15425 0.02199 -0.20486 -0.05430
58 10F-2 0.05122 -0.15338 0.19598 -0.24477 -0.37921
59 10F+3 0.08288 -0.12230 0.30791 0.05622 0.02420
60 10F-3 -0.06738 0.01814 -0.07254 -0.04976 0.30263
61 3 H 1S 0.13775 0.05539 0.02555 -0.02700 0.01189
62 2S 2.04658 -0.46130 -0.42484 0.42081 -0.11004
63 3S 0.29753 -0.03731 -0.04947 0.05663 0.06217
64 4PX -0.04095 0.01827 0.15150 -0.13091 -0.10020
65 4PY -0.03705 -0.11763 -0.06384 -0.01909 -0.16108
66 4PZ -0.29903 -0.16956 -0.01601 -0.02830 0.07601
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68 5PY -0.46353 0.39337 -0.09526 -0.19178 0.06278
69 5PZ -0.94038 0.32442 0.40869 -0.03006 0.08665
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71 6D+1 0.18836 0.36937 -0.13004 0.23368 0.09491
72 6D-1 0.37212 -0.23712 0.05909 0.08178 0.00056
73 6D+2 -0.20586 0.09630 0.03206 0.19023 -0.04687
74 6D-2 0.06926 -0.02386 0.28832 0.33784 0.00562
75 4 H 1S 0.08787 0.18680 0.05549 0.03131 0.00900
76 2S 0.20523 1.66307 2.39025 -0.29983 -0.16144
77 3S 0.04232 0.16389 0.32690 -0.06335 0.05032
78 4PX 0.13422 0.42689 0.15707 0.08801 -0.07287
79 4PY -0.13179 0.07499 -0.08934 0.01612 -0.09662
80 4PZ -0.10632 0.22036 -0.00547 0.11980 0.07475
81 5PX 0.04119 0.78718 1.16913 -0.42253 -0.04994
82 5PY 0.04716 -0.14015 -0.54500 -0.09207 0.03693
83 5PZ 0.14234 0.11227 0.29215 0.23043 0.28134
84 6D 0 -0.11817 -0.39562 -0.07000 0.25534 0.04351
85 6D+1 0.25713 0.21124 0.10531 0.10617 0.17273
86 6D-1 0.04030 -0.04270 -0.25658 -0.33539 -0.00166
87 6D+2 0.12660 0.33978 0.48774 -0.34515 -0.06119
88 6D-2 -0.06075 -0.08127 -0.37232 -0.07312 0.02033
89 5 H 1S -0.13775 0.05539 -0.02555 -0.02700 -0.01189
90 2S -2.04658 -0.46130 0.42484 0.42081 0.11004
91 3S -0.29753 -0.03731 0.04947 0.05663 -0.06217
92 4PX -0.04095 -0.01827 0.15150 0.13091 -0.10020
93 4PY -0.03705 0.11763 -0.06384 0.01909 -0.16108
94 4PZ 0.29903 -0.16956 0.01601 -0.02830 -0.07601
95 5PX -0.16915 0.19605 -0.04669 0.39612 -0.17312
96 5PY -0.46353 -0.39337 -0.09526 0.19178 0.06278
97 5PZ 0.94038 0.32442 -0.40869 -0.03006 -0.08665
98 6D 0 -0.48341 -0.00136 0.29947 -0.14961 0.15128
99 6D+1 0.18836 -0.36937 -0.13004 -0.23368 0.09491
100 6D-1 0.37212 0.23712 0.05909 -0.08178 0.00056
101 6D+2 0.20586 0.09630 -0.03206 0.19023 0.04687
102 6D-2 -0.06926 -0.02386 -0.28832 0.33784 -0.00562
103 6 H 1S -0.08787 0.18680 -0.05549 0.03131 -0.00900
104 2S -0.20523 1.66307 -2.39025 -0.29983 0.16144
105 3S -0.04232 0.16389 -0.32690 -0.06335 -0.05032
106 4PX 0.13422 -0.42689 0.15707 -0.08801 -0.07287
107 4PY -0.13179 -0.07499 -0.08934 -0.01612 -0.09662
108 4PZ 0.10632 0.22036 0.00547 0.11980 -0.07475
109 5PX 0.04119 -0.78718 1.16913 0.42253 -0.04994
110 5PY 0.04716 0.14015 -0.54500 0.09207 0.03693
111 5PZ -0.14234 0.11227 -0.29215 0.23043 -0.28134
112 6D 0 0.11817 -0.39562 0.07000 0.25534 -0.04351
113 6D+1 0.25713 -0.21124 0.10531 -0.10617 0.17273
114 6D-1 0.04030 0.04270 -0.25658 0.33539 -0.00166
115 6D+2 -0.12660 0.33978 -0.48774 -0.34515 0.06119
116 6D-2 0.06075 -0.08127 0.37232 -0.07312 -0.02033
91 92 93 94 95
V V V V V
Eigenvalues -- 5.12729 5.19239 5.20155 5.35176 5.48184
1 1 N 1S 0.08840 0.03744 -0.11056 -0.10765 -0.12362
2 2S 0.25827 0.28507 -0.20638 -0.23223 -0.10221
3 3S -0.08882 0.06385 0.07944 0.11756 0.27146
4 4S 0.19444 0.29153 1.49831 0.03014 -0.24838
5 5PX 0.16264 -0.19702 -0.06943 0.12852 -0.20010
6 5PY 0.11301 0.06331 0.14705 0.26486 -0.04838
7 5PZ 0.08661 0.02833 -0.24402 0.25507 -0.18490
8 6PX -0.42340 0.27126 0.08081 -0.39102 0.38575
9 6PY -0.17027 -0.04899 -0.73207 -0.87443 0.06619
10 6PZ -0.09609 0.04626 0.51540 -0.71319 0.66135
11 7PX -0.24459 0.28012 0.08212 -0.24647 -0.09530
12 7PY -0.01668 -0.19883 -0.74234 -0.75236 0.02294
13 7PZ -0.10253 0.08733 0.09852 -0.76374 0.07195
14 8D 0 0.37785 -0.07386 0.23064 0.38539 0.01331
15 8D+1 -0.22413 -0.52646 0.24750 0.03555 0.18223
16 8D-1 -0.32856 0.34574 -0.43878 0.00949 0.03588
17 8D+2 -0.00817 0.19436 0.25056 -0.13321 -0.19866
18 8D-2 -0.30796 -0.04143 0.17352 -0.60961 -0.56793
19 9D 0 -0.41450 0.24438 -0.20827 -0.89595 0.28326
20 9D+1 0.22120 0.67570 -0.37701 -0.10012 -0.50195
21 9D-1 0.26689 -0.49773 0.33482 -0.13787 0.08789
22 9D+2 0.15533 -0.11425 -0.61977 0.07560 0.07294
23 9D-2 0.98561 -0.05107 -0.23752 0.31795 0.18730
24 10F 0 -0.23951 0.21524 -0.09892 -0.01152 0.03834
25 10F+1 -0.00478 -0.01305 0.10817 0.12657 0.00231
26 10F-1 0.10428 -0.16333 0.24534 0.22920 0.02071
27 10F+2 0.00601 0.10705 -0.05311 -0.01356 0.24890
28 10F-2 0.18740 0.26738 -0.22413 -0.05678 0.06546
29 10F+3 -0.08602 -0.04817 0.02194 -0.10857 -0.22522
30 10F-3 -0.23071 -0.02074 0.29620 -0.00678 0.03846
31 2 N 1S 0.08840 0.03744 0.11056 0.10765 -0.12362
32 2S 0.25827 0.28507 0.20638 0.23223 -0.10221
33 3S -0.08882 0.06385 -0.07944 -0.11756 0.27146
34 4S 0.19444 0.29153 -1.49831 -0.03014 -0.24838
35 5PX -0.16264 0.19702 -0.06943 0.12852 0.20010
36 5PY -0.11301 -0.06331 0.14705 0.26486 0.04838
37 5PZ 0.08661 0.02833 0.24402 -0.25507 -0.18490
38 6PX 0.42340 -0.27126 0.08081 -0.39102 -0.38575
39 6PY 0.17027 0.04899 -0.73207 -0.87443 -0.06619
40 6PZ -0.09609 0.04626 -0.51540 0.71319 0.66135
41 7PX 0.24459 -0.28012 0.08212 -0.24647 0.09530
42 7PY 0.01668 0.19883 -0.74234 -0.75236 -0.02294
43 7PZ -0.10253 0.08733 -0.09852 0.76374 0.07195
44 8D 0 0.37785 -0.07386 -0.23064 -0.38539 0.01331
45 8D+1 0.22413 0.52646 0.24750 0.03555 -0.18223
46 8D-1 0.32856 -0.34574 -0.43878 0.00949 -0.03588
47 8D+2 -0.00817 0.19436 -0.25056 0.13321 -0.19866
48 8D-2 -0.30796 -0.04143 -0.17352 0.60961 -0.56793
49 9D 0 -0.41450 0.24438 0.20827 0.89595 0.28326
50 9D+1 -0.22120 -0.67570 -0.37701 -0.10012 0.50195
51 9D-1 -0.26689 0.49773 0.33482 -0.13787 -0.08789
52 9D+2 0.15533 -0.11425 0.61977 -0.07560 0.07294
53 9D-2 0.98561 -0.05107 0.23752 -0.31795 0.18730
54 10F 0 -0.23951 0.21524 0.09892 0.01152 0.03834
55 10F+1 0.00478 0.01305 0.10817 0.12657 -0.00231
56 10F-1 -0.10428 0.16333 0.24534 0.22920 -0.02071
57 10F+2 0.00601 0.10705 0.05311 0.01356 0.24890
58 10F-2 0.18740 0.26738 0.22413 0.05678 0.06546
59 10F+3 0.08602 0.04817 0.02194 -0.10857 0.22522
60 10F-3 0.23071 0.02074 0.29620 -0.00678 -0.03846
61 3 H 1S 0.10777 0.05647 -0.12504 0.07198 -0.20609
62 2S -0.07493 -0.46667 -0.17982 1.44789 -0.20324
63 3S -0.05906 -0.01777 0.07735 0.23292 0.07861
64 4PX -0.19728 -0.05834 0.14476 -0.06177 0.11530
65 4PY -0.16572 0.08877 0.02944 -0.07906 0.16499
66 4PZ -0.14556 -0.08002 0.20804 0.00427 0.28271
67 5PX -0.00714 -0.26632 0.08000 -0.09487 0.14674
68 5PY -0.11800 0.47548 0.01488 -0.22937 0.04665
69 5PZ 0.36632 0.20778 -0.18825 -0.53651 -0.11199
70 6D 0 -0.20206 0.03629 0.26152 0.04448 0.09951
71 6D+1 0.01462 0.12861 0.00269 -0.13644 -0.05426
72 6D-1 0.00725 -0.24442 -0.13238 -0.04697 -0.09812
73 6D+2 -0.10173 0.28888 0.07802 -0.07631 -0.02832
74 6D-2 -0.12939 -0.11470 0.02771 -0.02892 -0.17254
75 4 H 1S 0.11221 0.07787 0.02264 -0.19345 0.03461
76 2S -0.34984 -0.13304 0.26108 -0.24902 0.46703
77 3S -0.00106 -0.05115 0.09549 0.05396 0.00280
78 4PX 0.16946 0.09348 -0.09262 -0.25277 -0.06287
79 4PY 0.25105 -0.12817 0.02760 0.10987 -0.00133
80 4PZ 0.00119 0.22111 -0.11266 -0.15314 -0.15626
81 5PX -0.09432 -0.33284 0.26437 0.18031 0.31976
82 5PY 0.37796 0.13898 -0.23988 0.30519 -0.17502
83 5PZ 0.07629 0.08836 -0.21009 0.11162 -0.18226
84 6D 0 0.08953 0.10161 -0.14206 0.09414 -0.19649
85 6D+1 0.11250 -0.02837 -0.20464 0.03990 -0.25133
86 6D-1 0.15910 0.15713 -0.04479 0.07533 0.11079
87 6D+2 0.18980 -0.18359 -0.07061 0.13396 -0.24151
88 6D-2 0.31164 0.01801 -0.02168 0.03873 -0.18177
89 5 H 1S 0.10777 0.05647 0.12504 -0.07198 -0.20609
90 2S -0.07493 -0.46667 0.17982 -1.44789 -0.20324
91 3S -0.05906 -0.01777 -0.07735 -0.23292 0.07861
92 4PX 0.19728 0.05834 0.14476 -0.06177 -0.11530
93 4PY 0.16572 -0.08877 0.02944 -0.07906 -0.16499
94 4PZ -0.14556 -0.08002 -0.20804 -0.00427 0.28271
95 5PX 0.00714 0.26632 0.08000 -0.09487 -0.14674
96 5PY 0.11800 -0.47548 0.01488 -0.22937 -0.04665
97 5PZ 0.36632 0.20778 0.18825 0.53651 -0.11199
98 6D 0 -0.20206 0.03629 -0.26152 -0.04448 0.09951
99 6D+1 -0.01462 -0.12861 0.00269 -0.13644 0.05426
100 6D-1 -0.00725 0.24442 -0.13238 -0.04697 0.09812
101 6D+2 -0.10173 0.28888 -0.07802 0.07631 -0.02832
102 6D-2 -0.12939 -0.11470 -0.02771 0.02892 -0.17254
103 6 H 1S 0.11221 0.07787 -0.02264 0.19345 0.03461
104 2S -0.34984 -0.13304 -0.26108 0.24902 0.46703
105 3S -0.00106 -0.05115 -0.09549 -0.05396 0.00280
106 4PX -0.16946 -0.09348 -0.09262 -0.25277 0.06287
107 4PY -0.25105 0.12817 0.02760 0.10987 0.00133
108 4PZ 0.00119 0.22111 0.11266 0.15314 -0.15626
109 5PX 0.09432 0.33284 0.26437 0.18031 -0.31976
110 5PY -0.37796 -0.13898 -0.23988 0.30519 0.17502
111 5PZ 0.07629 0.08836 0.21009 -0.11162 -0.18226
112 6D 0 0.08953 0.10161 0.14206 -0.09414 -0.19649
113 6D+1 -0.11250 0.02837 -0.20464 0.03990 0.25133
114 6D-1 -0.15910 -0.15713 -0.04479 0.07533 -0.11079
115 6D+2 0.18980 -0.18359 0.07061 -0.13396 -0.24151
116 6D-2 0.31164 0.01801 0.02168 -0.03873 -0.18177
96 97 98 99 100
V V V V V
Eigenvalues -- 5.52474 5.59701 5.60562 5.83331 5.91150
1 1 N 1S -0.17862 -0.10623 0.06651 0.05990 0.01736
2 2S -0.14544 -0.05539 0.36862 -0.38649 -0.00607
3 3S 0.34441 0.22042 0.06701 -0.39364 -0.05080
4 4S 1.03985 -0.09515 0.27012 -0.75076 -0.06978
5 5PX 0.09431 0.28361 0.15704 0.17459 -0.27507
6 5PY 0.29628 -0.03084 -0.33129 -0.14128 -0.04222
7 5PZ 0.20969 0.03273 0.38325 0.03893 -0.26452
8 6PX -0.47950 -0.63986 -0.41525 -0.01150 0.33999
9 6PY -0.77342 -0.14468 1.20585 0.42524 0.18798
10 6PZ -0.26828 0.10900 -0.66531 -0.39660 0.35604
11 7PX -0.02360 -0.09109 -0.41741 0.03686 0.22320
12 7PY -0.61848 -0.19090 0.66993 0.04145 0.03598
13 7PZ 0.17712 0.01449 -0.20428 -0.25040 0.14260
14 8D 0 -0.13556 -0.09773 0.16065 0.02578 -0.35657
15 8D+1 0.37409 -0.08454 0.20403 -0.33456 -0.04893
16 8D-1 0.40079 0.38794 -0.46536 0.08952 0.07017
17 8D+2 0.10060 -0.07305 -0.19534 -0.12658 0.15009
18 8D-2 0.17697 -0.33525 0.17271 -0.14640 0.08546
19 9D 0 -0.20576 0.07971 -0.30849 -0.29674 0.14277
20 9D+1 -0.43781 0.14169 0.05568 -0.07705 -0.14280
21 9D-1 -0.23708 -0.06693 1.04636 0.09871 0.50106
22 9D+2 -0.28395 0.30349 0.52675 -0.29940 -0.28875
23 9D-2 -0.14761 1.02734 -0.24542 -0.28757 0.36494
24 10F 0 0.15102 0.11787 0.01664 -0.16388 -0.48576
25 10F+1 -0.19887 0.30471 -0.22583 -0.21759 0.11113
26 10F-1 0.21530 0.00456 0.07792 0.14337 0.37674
27 10F+2 0.10415 -0.29511 0.24510 -0.26737 0.02801
28 10F-2 -0.16171 -0.21353 0.11692 0.19649 0.11254
29 10F+3 -0.17743 0.14228 -0.03238 0.19022 -0.14897
30 10F-3 0.27557 -0.29839 -0.08397 0.34181 -0.23738
31 2 N 1S 0.17862 -0.10623 -0.06651 0.05990 0.01736
32 2S 0.14544 -0.05539 -0.36862 -0.38649 -0.00607
33 3S -0.34441 0.22042 -0.06701 -0.39364 -0.05080
34 4S -1.03985 -0.09515 -0.27012 -0.75076 -0.06978
35 5PX 0.09431 -0.28361 0.15704 -0.17459 0.27507
36 5PY 0.29628 0.03084 -0.33129 0.14128 0.04222
37 5PZ -0.20969 0.03273 -0.38325 0.03893 -0.26452
38 6PX -0.47950 0.63986 -0.41525 0.01150 -0.33999
39 6PY -0.77342 0.14468 1.20585 -0.42524 -0.18798
40 6PZ 0.26828 0.10900 0.66531 -0.39660 0.35604
41 7PX -0.02360 0.09109 -0.41741 -0.03686 -0.22320
42 7PY -0.61848 0.19090 0.66993 -0.04145 -0.03598
43 7PZ -0.17712 0.01449 0.20428 -0.25040 0.14260
44 8D 0 0.13556 -0.09773 -0.16065 0.02578 -0.35657
45 8D+1 0.37409 0.08454 0.20403 0.33456 0.04893
46 8D-1 0.40079 -0.38794 -0.46536 -0.08952 -0.07017
47 8D+2 -0.10060 -0.07305 0.19534 -0.12658 0.15009
48 8D-2 -0.17697 -0.33525 -0.17271 -0.14640 0.08546
49 9D 0 0.20576 0.07971 0.30849 -0.29674 0.14277
50 9D+1 -0.43781 -0.14169 0.05568 0.07705 0.14280
51 9D-1 -0.23708 0.06693 1.04636 -0.09871 -0.50106
52 9D+2 0.28395 0.30349 -0.52675 -0.29940 -0.28875
53 9D-2 0.14761 1.02734 0.24542 -0.28757 0.36494
54 10F 0 -0.15102 0.11787 -0.01664 -0.16388 -0.48576
55 10F+1 -0.19887 -0.30471 -0.22583 0.21759 -0.11113
56 10F-1 0.21530 -0.00456 0.07792 -0.14337 -0.37674
57 10F+2 -0.10415 -0.29511 -0.24510 -0.26737 0.02801
58 10F-2 0.16171 -0.21353 -0.11692 0.19649 0.11254
59 10F+3 -0.17743 -0.14228 -0.03238 -0.19022 0.14897
60 10F-3 0.27557 0.29839 -0.08397 -0.34181 0.23738
61 3 H 1S 0.13011 -0.08668 0.20277 -0.07012 -0.33924
62 2S 0.17114 -0.11905 -0.57122 0.85354 -0.08616
63 3S 0.04264 -0.00777 -0.08816 0.05539 0.00250
64 4PX 0.12899 0.05819 -0.08127 0.09041 -0.02242
65 4PY 0.07179 -0.01884 -0.27540 -0.26475 -0.26357
66 4PZ 0.09373 0.13771 -0.11553 -0.02556 0.27419
67 5PX 0.18348 0.00383 0.20358 0.06137 -0.13021
68 5PY -0.06412 0.12009 -0.18158 -0.46756 -0.25467
69 5PZ -0.25578 0.03320 0.61787 -0.27160 -0.04758
70 6D 0 -0.12672 -0.08332 -0.38051 -0.02102 -0.18889
71 6D+1 -0.18174 -0.17964 -0.05996 -0.22026 0.21712
72 6D-1 -0.07796 0.03012 0.04819 0.49562 0.48792
73 6D+2 -0.17146 0.01708 -0.20678 -0.29386 -0.15564
74 6D-2 -0.13568 -0.06262 0.07001 0.02560 0.17378
75 4 H 1S -0.10400 -0.16856 -0.08993 -0.26911 0.37825
76 2S -0.14003 0.15805 -1.08783 0.60310 0.18884
77 3S 0.11990 0.08740 -0.17257 0.07063 0.00400
78 4PX -0.29116 -0.19416 -0.08000 -0.12165 0.24515
79 4PY 0.14377 0.39025 0.03587 -0.21133 0.09597
80 4PZ -0.05238 -0.04484 0.01316 -0.03997 -0.09481
81 5PX 0.14270 0.36234 -0.42291 0.32362 -0.07334
82 5PY 0.01466 0.24980 0.02529 -0.42161 0.06965
83 5PZ -0.13401 0.08945 -0.02840 0.19372 -0.20767
84 6D 0 -0.04553 0.04461 0.04519 -0.17869 -0.03320
85 6D+1 -0.00527 -0.03772 0.21147 0.09863 -0.33746
86 6D-1 0.09474 0.03792 -0.13746 -0.18760 0.12643
87 6D+2 -0.02370 0.29600 -0.13150 -0.03070 -0.01415
88 6D-2 0.23761 0.26062 -0.07138 -0.53124 0.24630
89 5 H 1S -0.13011 -0.08668 -0.20277 -0.07012 -0.33924
90 2S -0.17114 -0.11905 0.57122 0.85354 -0.08616
91 3S -0.04264 -0.00777 0.08816 0.05539 0.00250
92 4PX 0.12899 -0.05819 -0.08127 -0.09041 0.02242
93 4PY 0.07179 0.01884 -0.27540 0.26475 0.26357
94 4PZ -0.09373 0.13771 0.11553 -0.02556 0.27419
95 5PX 0.18348 -0.00383 0.20358 -0.06137 0.13021
96 5PY -0.06412 -0.12009 -0.18158 0.46756 0.25467
97 5PZ 0.25578 0.03320 -0.61787 -0.27160 -0.04758
98 6D 0 0.12672 -0.08332 0.38051 -0.02102 -0.18889
99 6D+1 -0.18174 0.17964 -0.05996 0.22026 -0.21712
100 6D-1 -0.07796 -0.03012 0.04819 -0.49562 -0.48792
101 6D+2 0.17146 0.01708 0.20678 -0.29386 -0.15564
102 6D-2 0.13568 -0.06262 -0.07001 0.02560 0.17378
103 6 H 1S 0.10400 -0.16856 0.08993 -0.26911 0.37825
104 2S 0.14003 0.15805 1.08783 0.60310 0.18884
105 3S -0.11990 0.08740 0.17257 0.07063 0.00400
106 4PX -0.29116 0.19416 -0.08000 0.12165 -0.24515
107 4PY 0.14377 -0.39025 0.03587 0.21133 -0.09597
108 4PZ 0.05238 -0.04484 -0.01316 -0.03997 -0.09481
109 5PX 0.14270 -0.36234 -0.42291 -0.32362 0.07334
110 5PY 0.01466 -0.24980 0.02529 0.42161 -0.06965
111 5PZ 0.13401 0.08945 0.02840 0.19372 -0.20767
112 6D 0 0.04553 0.04461 -0.04519 -0.17869 -0.03320
113 6D+1 -0.00527 0.03772 0.21147 -0.09863 0.33746
114 6D-1 0.09474 -0.03792 -0.13746 0.18760 -0.12643
115 6D+2 0.02370 0.29600 0.13150 -0.03070 -0.01415
116 6D-2 -0.23761 0.26062 0.07138 -0.53124 0.24630
101 102 103 104 105
V V V V V
Eigenvalues -- 5.95202 5.99422 5.99462 6.19760 6.21075
1 1 N 1S -0.05411 -0.09249 -0.03038 -0.13969 -0.02125
2 2S 0.00723 -0.19474 -0.40873 -0.53973 -0.61381
3 3S 0.17761 0.11997 -0.14334 0.11798 -0.31080
4 4S -0.77760 0.79181 0.18322 -0.40437 -1.37656
5 5PX -0.41804 0.02633 0.05386 -0.07293 0.11973
6 5PY 0.22952 -0.53029 0.04638 0.05474 0.14470
7 5PZ 0.01017 -0.16891 -0.26439 0.00989 0.06962
8 6PX 1.13139 -0.20541 -0.06324 -0.00061 0.14483
9 6PY -0.67961 1.61792 -0.10830 -0.18179 -0.83241
10 6PZ -0.14298 0.45461 0.65614 -0.42076 -0.59148
11 7PX 0.36120 -0.16334 0.10410 0.26365 -0.02608
12 7PY -0.27735 0.22802 -0.12103 -0.21982 0.03689
13 7PZ -0.15206 0.29857 0.09305 -0.09378 -0.64070
14 8D 0 -0.09210 -0.17983 0.19090 0.05068 -0.05557
15 8D+1 0.41330 -0.02945 -0.34105 0.14100 -0.03905
16 8D-1 0.05027 0.11018 -0.16466 -0.00413 -0.10445
17 8D+2 0.04280 -0.08234 0.30575 0.26597 -0.08462
18 8D-2 -0.15605 -0.08788 0.04424 -0.01646 0.24325
19 9D 0 0.00537 0.12030 0.04224 0.18233 -0.36522
20 9D+1 0.31418 -0.11684 -0.13576 0.25567 0.23872
21 9D-1 -0.26528 0.74065 0.24141 0.00594 0.07479
22 9D+2 -0.51329 0.30676 -0.15734 -0.19218 0.51930
23 9D-2 0.48848 -0.20190 -0.13767 0.05953 0.22922
24 10F 0 -0.22558 -0.20708 0.15708 0.41102 0.12556
25 10F+1 0.17643 0.33249 0.25353 -0.31705 0.50340
26 10F-1 0.03159 0.32860 0.20392 0.34099 0.07052
27 10F+2 0.13753 0.18415 0.16005 -0.48096 0.22205
28 10F-2 0.39604 0.12447 -0.46267 0.16121 0.12360
29 10F+3 0.18228 0.01937 -0.13770 -0.49045 -0.47779
30 10F-3 0.03720 0.24301 0.14817 -0.09161 -0.09482
31 2 N 1S 0.05411 0.09249 -0.03038 -0.13969 0.02125
32 2S -0.00723 0.19474 -0.40873 -0.53973 0.61381
33 3S -0.17761 -0.11997 -0.14334 0.11798 0.31080
34 4S 0.77760 -0.79181 0.18322 -0.40437 1.37656
35 5PX -0.41804 0.02633 -0.05386 0.07293 0.11973
36 5PY 0.22952 -0.53029 -0.04638 -0.05474 0.14470
37 5PZ -0.01017 0.16891 -0.26439 0.00989 -0.06962
38 6PX 1.13139 -0.20541 0.06324 0.00061 0.14483
39 6PY -0.67961 1.61792 0.10830 0.18179 -0.83241
40 6PZ 0.14298 -0.45461 0.65614 -0.42076 0.59148
41 7PX 0.36120 -0.16334 -0.10410 -0.26365 -0.02608
42 7PY -0.27735 0.22802 0.12103 0.21982 0.03689
43 7PZ 0.15206 -0.29857 0.09305 -0.09378 0.64070
44 8D 0 0.09210 0.17983 0.19090 0.05068 0.05557
45 8D+1 0.41330 -0.02945 0.34105 -0.14100 -0.03905
46 8D-1 0.05027 0.11018 0.16466 0.00413 -0.10445
47 8D+2 -0.04280 0.08234 0.30575 0.26597 0.08462
48 8D-2 0.15605 0.08788 0.04424 -0.01646 -0.24325
49 9D 0 -0.00537 -0.12030 0.04224 0.18233 0.36522
50 9D+1 0.31418 -0.11684 0.13576 -0.25567 0.23872
51 9D-1 -0.26528 0.74065 -0.24141 -0.00594 0.07479
52 9D+2 0.51329 -0.30676 -0.15734 -0.19218 -0.51930
53 9D-2 -0.48848 0.20190 -0.13767 0.05953 -0.22922
54 10F 0 0.22558 0.20708 0.15708 0.41102 -0.12556
55 10F+1 0.17643 0.33249 -0.25353 0.31705 0.50340
56 10F-1 0.03159 0.32860 -0.20392 -0.34099 0.07052
57 10F+2 -0.13753 -0.18415 0.16005 -0.48096 -0.22205
58 10F-2 -0.39604 -0.12447 -0.46267 0.16121 -0.12360
59 10F+3 0.18228 0.01937 0.13770 0.49045 -0.47779
60 10F-3 0.03720 0.24301 -0.14817 0.09161 -0.09482
61 3 H 1S -0.11568 -0.42779 -0.26456 -0.36336 -0.21943
62 2S 0.36438 -0.68153 -0.08245 0.60307 1.48389
63 3S 0.08392 0.02162 0.00956 0.03760 0.11070
64 4PX -0.31600 0.04877 0.20414 0.18046 -0.30020
65 4PY 0.04817 -0.05135 0.17246 -0.01653 0.05302
66 4PZ 0.16874 0.46549 0.09471 0.16424 -0.04461
67 5PX -0.45022 0.07061 0.03921 -0.10524 -0.35398
68 5PY 0.01082 -0.31651 0.02816 -0.12756 -0.21147
69 5PZ -0.07415 0.12928 -0.19064 -0.43108 -0.58929
70 6D 0 -0.25335 -0.20605 0.39536 0.14239 0.16619
71 6D+1 0.56892 0.04750 -0.13522 -0.06105 0.43318
72 6D-1 -0.08581 0.32529 -0.06935 0.21102 0.02349
73 6D+2 0.20976 -0.30568 -0.00774 0.01683 0.06348
74 6D-2 0.20738 0.20129 -0.00209 -0.12615 0.16205
75 4 H 1S 0.32117 -0.15953 -0.05723 -0.17208 -0.44779
76 2S 0.86068 -0.56319 0.27335 0.43093 0.62916
77 3S 0.07586 -0.04413 -0.01794 0.03085 0.01440
78 4PX 0.15153 -0.23050 0.04779 -0.20851 0.01260
79 4PY -0.13210 -0.11531 0.01776 0.24054 0.36588
80 4PZ 0.19191 -0.26782 -0.24992 0.31730 -0.12230
81 5PX 0.12917 -0.09486 0.24523 0.18362 0.54121
82 5PY 0.00560 -0.14059 0.01362 0.08743 0.11493
83 5PZ 0.23426 -0.33217 -0.17041 0.26798 0.18922
84 6D 0 0.26404 -0.19656 -0.21247 0.11573 -0.13480
85 6D+1 0.17795 -0.41120 -0.36800 0.45362 0.08687
86 6D-1 0.00816 0.02578 0.04180 -0.11561 0.14379
87 6D+2 -0.18209 -0.15754 0.25580 0.01883 0.56127
88 6D-2 0.02951 -0.29184 0.01697 0.33790 0.20469
89 5 H 1S 0.11568 0.42779 -0.26456 -0.36336 0.21943
90 2S -0.36438 0.68153 -0.08245 0.60307 -1.48389
91 3S -0.08392 -0.02162 0.00956 0.03760 -0.11070
92 4PX -0.31600 0.04877 -0.20414 -0.18046 -0.30020
93 4PY 0.04817 -0.05135 -0.17246 0.01653 0.05302
94 4PZ -0.16874 -0.46549 0.09471 0.16424 0.04461
95 5PX -0.45022 0.07061 -0.03921 0.10524 -0.35398
96 5PY 0.01082 -0.31651 -0.02816 0.12756 -0.21147
97 5PZ 0.07415 -0.12928 -0.19064 -0.43108 0.58929
98 6D 0 0.25335 0.20605 0.39536 0.14239 -0.16619
99 6D+1 0.56892 0.04750 0.13522 0.06105 0.43318
100 6D-1 -0.08581 0.32529 0.06935 -0.21102 0.02349
101 6D+2 -0.20976 0.30568 -0.00774 0.01683 -0.06348
102 6D-2 -0.20738 -0.20129 -0.00209 -0.12615 -0.16205
103 6 H 1S -0.32117 0.15953 -0.05723 -0.17208 0.44779
104 2S -0.86068 0.56319 0.27335 0.43093 -0.62916
105 3S -0.07586 0.04413 -0.01794 0.03085 -0.01440
106 4PX 0.15153 -0.23050 -0.04779 0.20851 0.01260
107 4PY -0.13210 -0.11531 -0.01776 -0.24054 0.36588
108 4PZ -0.19191 0.26782 -0.24992 0.31730 0.12230
109 5PX 0.12917 -0.09486 -0.24523 -0.18362 0.54121
110 5PY 0.00560 -0.14059 -0.01362 -0.08743 0.11493
111 5PZ -0.23426 0.33217 -0.17041 0.26798 -0.18922
112 6D 0 -0.26404 0.19656 -0.21247 0.11573 0.13480
113 6D+1 0.17795 -0.41120 0.36800 -0.45362 0.08687
114 6D-1 0.00816 0.02578 -0.04180 0.11561 0.14379
115 6D+2 0.18209 0.15754 0.25580 0.01883 -0.56127
116 6D-2 -0.02951 0.29184 0.01697 0.33790 -0.20469
106 107 108 109 110
V V V V V
Eigenvalues -- 6.23008 6.24086 6.33365 6.42940 6.51062
1 1 N 1S -0.10770 -0.00003 -0.15813 -0.11485 -0.03153
2 2S -0.60510 -0.34104 -0.63125 -0.10410 -0.24532
3 3S -0.06988 -0.22600 0.12121 0.33040 -0.06251
4 4S -0.79604 -0.87076 -0.55715 0.82107 -0.12916
5 5PX 0.14191 -0.08019 0.07472 -0.07323 -0.13551
6 5PY -0.12940 -0.11063 0.03928 0.15423 0.00882
7 5PZ 0.01528 -0.21178 0.13657 0.00532 -0.10775
8 6PX -0.09253 0.48160 0.49986 -0.42458 0.39185
9 6PY 0.14920 -0.30635 -0.03901 0.51000 -0.15490
10 6PZ -0.43510 -0.06075 -0.04453 0.10842 0.17371
11 7PX 0.20894 0.36498 0.14478 -0.09572 0.21041
12 7PY -0.06926 0.06749 -0.26090 -0.43673 0.10002
13 7PZ -0.17297 -0.06946 -0.23690 0.16038 0.25149
14 8D 0 -0.02653 -0.21486 0.25643 0.19514 -0.05332
15 8D+1 0.14314 -0.06167 0.13836 0.25511 -0.02413
16 8D-1 0.03083 -0.34451 0.24336 0.05250 -0.17381
17 8D+2 -0.17586 -0.16273 0.11778 0.62660 -0.03871
18 8D-2 0.02145 -0.12771 0.10180 -0.26287 -0.15309
19 9D 0 0.11684 0.48697 -0.46553 -0.21874 0.71861
20 9D+1 0.34170 0.59003 0.31858 -0.12566 -0.01524
21 9D-1 -0.50461 0.08746 -0.18317 -0.02597 0.37039
22 9D+2 0.05771 0.08742 0.08019 -0.68254 -0.23893
23 9D-2 -0.23680 0.58439 0.10505 0.35724 -0.04082
24 10F 0 0.31407 0.34130 -0.17211 -0.02968 0.79505
25 10F+1 -0.09488 0.39739 0.58179 0.01142 -0.02039
26 10F-1 0.07174 0.08877 -0.08865 0.18820 -0.02506
27 10F+2 -0.66667 0.01241 0.08589 0.02295 0.55698
28 10F-2 0.36546 0.33048 0.35635 0.12994 -0.01794
29 10F+3 0.03161 0.40482 -0.32608 0.57729 0.28608
30 10F-3 0.29989 -0.09282 0.30984 0.20991 0.19517
31 2 N 1S 0.10770 -0.00003 -0.15813 -0.11485 0.03153
32 2S 0.60510 -0.34104 -0.63125 -0.10410 0.24532
33 3S 0.06988 -0.22600 0.12121 0.33040 0.06251
34 4S 0.79604 -0.87076 -0.55715 0.82107 0.12916
35 5PX 0.14191 0.08019 -0.07472 0.07323 -0.13551
36 5PY -0.12940 0.11063 -0.03928 -0.15423 0.00882
37 5PZ -0.01528 -0.21178 0.13657 0.00532 0.10775
38 6PX -0.09253 -0.48160 -0.49986 0.42458 0.39185
39 6PY 0.14920 0.30635 0.03901 -0.51000 -0.15490
40 6PZ 0.43510 -0.06075 -0.04453 0.10842 -0.17371
41 7PX 0.20894 -0.36498 -0.14478 0.09572 0.21041
42 7PY -0.06926 -0.06749 0.26090 0.43673 0.10002
43 7PZ 0.17297 -0.06946 -0.23690 0.16038 -0.25149
44 8D 0 0.02653 -0.21486 0.25643 0.19514 0.05332
45 8D+1 0.14314 0.06167 -0.13836 -0.25511 -0.02413
46 8D-1 0.03083 0.34451 -0.24336 -0.05250 -0.17381
47 8D+2 0.17586 -0.16273 0.11778 0.62660 0.03871
48 8D-2 -0.02145 -0.12771 0.10180 -0.26287 0.15309
49 9D 0 -0.11684 0.48697 -0.46553 -0.21874 -0.71861
50 9D+1 0.34170 -0.59003 -0.31858 0.12566 -0.01524
51 9D-1 -0.50461 -0.08746 0.18317 0.02597 0.37039
52 9D+2 -0.05771 0.08742 0.08019 -0.68254 0.23893
53 9D-2 0.23680 0.58439 0.10505 0.35724 0.04082
54 10F 0 -0.31407 0.34130 -0.17211 -0.02968 -0.79505
55 10F+1 -0.09488 -0.39739 -0.58179 -0.01142 -0.02039
56 10F-1 0.07174 -0.08877 0.08865 -0.18820 -0.02506
57 10F+2 0.66667 0.01241 0.08589 0.02295 -0.55698
58 10F-2 -0.36546 0.33048 0.35635 0.12994 0.01794
59 10F+3 0.03161 -0.40482 0.32608 -0.57729 0.28608
60 10F-3 0.29989 0.09282 -0.30984 -0.20991 0.19517
61 3 H 1S -0.25502 -0.62248 -0.04537 0.07316 -0.42694
62 2S 0.84057 0.66044 0.36239 -0.53365 -0.21560
63 3S 0.04168 0.04979 0.07921 -0.06488 -0.03347
64 4PX 0.07321 -0.17427 -0.35237 0.03466 0.14591
65 4PY 0.04369 0.24847 0.06957 -0.10122 0.41570
66 4PZ 0.10601 0.09280 0.29093 0.15747 0.02006
67 5PX -0.17800 -0.38254 -0.27252 0.06043 0.03801
68 5PY -0.10803 -0.18369 -0.07023 0.23754 0.07432
69 5PZ -0.50699 -0.44476 -0.02668 0.18379 -0.18421
70 6D 0 0.13521 0.32852 -0.33413 -0.12321 0.45573
71 6D+1 0.01205 0.45422 0.37432 -0.03438 0.03381
72 6D-1 0.17081 0.08445 -0.11452 -0.08689 -0.23546
73 6D+2 0.03810 0.11638 0.10710 0.08365 0.03815
74 6D-2 0.00383 0.09330 0.18494 -0.03814 -0.13829
75 4 H 1S -0.52878 -0.07646 -0.56216 0.33456 0.17714
76 2S 0.61631 1.03689 0.93360 -0.78740 0.55921
77 3S 0.14328 0.06913 0.02213 -0.01524 0.02938
78 4PX -0.38335 0.02376 -0.19109 -0.26485 0.05724
79 4PY 0.00715 0.02830 0.06210 -0.18774 -0.21469
80 4PZ 0.30429 0.22300 -0.13530 0.01086 0.09469
81 5PX 0.34656 0.39074 0.67858 -0.41888 0.14757
82 5PY -0.31085 -0.18080 -0.08570 0.23018 -0.17317
83 5PZ 0.37869 0.28938 0.21267 -0.14179 0.03012
84 6D 0 0.04153 0.07015 -0.09912 0.30747 -0.00751
85 6D+1 0.54871 0.24727 0.06542 -0.13511 0.02378
86 6D-1 -0.23871 -0.08398 0.09685 0.01450 -0.09626
87 6D+2 -0.07534 -0.00624 0.31201 -0.36577 -0.15499
88 6D-2 -0.24391 -0.16611 -0.14242 -0.00400 -0.20617
89 5 H 1S 0.25502 -0.62248 -0.04537 0.07316 0.42694
90 2S -0.84057 0.66044 0.36239 -0.53365 0.21560
91 3S -0.04168 0.04979 0.07921 -0.06488 0.03347
92 4PX 0.07321 0.17427 0.35237 -0.03466 0.14591
93 4PY 0.04369 -0.24847 -0.06957 0.10122 0.41570
94 4PZ -0.10601 0.09280 0.29093 0.15747 -0.02006
95 5PX -0.17800 0.38254 0.27252 -0.06043 0.03801
96 5PY -0.10803 0.18369 0.07023 -0.23754 0.07432
97 5PZ 0.50699 -0.44476 -0.02668 0.18379 0.18421
98 6D 0 -0.13521 0.32852 -0.33413 -0.12321 -0.45573
99 6D+1 0.01205 -0.45422 -0.37432 0.03438 0.03381
100 6D-1 0.17081 -0.08445 0.11452 0.08689 -0.23546
101 6D+2 -0.03810 0.11638 0.10710 0.08365 -0.03815
102 6D-2 -0.00383 0.09330 0.18494 -0.03814 0.13829
103 6 H 1S 0.52878 -0.07646 -0.56216 0.33456 -0.17714
104 2S -0.61631 1.03689 0.93360 -0.78740 -0.55921
105 3S -0.14328 0.06913 0.02213 -0.01524 -0.02938
106 4PX -0.38335 -0.02376 0.19109 0.26485 0.05724
107 4PY 0.00715 -0.02830 -0.06210 0.18774 -0.21469
108 4PZ -0.30429 0.22300 -0.13530 0.01086 -0.09469
109 5PX 0.34656 -0.39074 -0.67858 0.41888 0.14757
110 5PY -0.31085 0.18080 0.08570 -0.23018 -0.17317
111 5PZ -0.37869 0.28938 0.21267 -0.14179 -0.03012
112 6D 0 -0.04153 0.07015 -0.09912 0.30747 0.00751
113 6D+1 0.54871 -0.24727 -0.06542 0.13511 0.02378
114 6D-1 -0.23871 0.08398 -0.09685 -0.01450 -0.09626
115 6D+2 0.07534 -0.00624 0.31201 -0.36577 0.15499
116 6D-2 0.24391 -0.16611 -0.14242 -0.00400 0.20617
111 112 113 114 115
V V V V V
Eigenvalues -- 6.61723 7.05857 7.16757 7.31711 12.04337
1 1 N 1S -0.00218 -0.01497 -0.01379 -0.00670 1.22899
2 2S -0.09005 0.48425 -0.06631 -0.06452 5.30997
3 3S -0.04223 0.39943 0.01574 -0.01558 -1.79656
4 4S 0.08356 0.44607 -0.08852 -0.14146 3.83434
5 5PX -0.20300 0.05880 0.16485 -0.18814 0.16817
6 5PY 0.03941 -0.60292 0.00622 -0.00359 -0.21471
7 5PZ -0.09394 -0.07595 0.20720 -0.16181 -0.16485
8 6PX -0.10470 -0.74399 -1.77184 2.10961 -1.76873
9 6PY -0.28752 2.58022 -0.19372 0.06668 1.56059
10 6PZ -0.56751 0.69728 -1.88646 1.90605 1.50316
11 7PX -0.16064 -0.36372 -0.46962 0.68483 -0.92864
12 7PY -0.03485 0.86023 0.02235 0.07464 0.66524
13 7PZ -0.16199 0.42345 -0.42085 0.67465 0.79829
14 8D 0 -0.33142 0.22325 -0.58624 0.60934 0.04863
15 8D+1 -0.04200 0.21404 -0.02927 -0.00413 0.21523
16 8D-1 -0.21091 0.12527 -0.33356 0.32201 0.12361
17 8D+2 0.14906 0.45743 0.33606 -0.40999 0.17303
18 8D-2 -0.14927 -0.07349 -0.24380 0.33948 -0.06884
19 9D 0 0.28359 0.81519 -0.72334 0.66644 0.28432
20 9D+1 -0.02097 0.41516 -0.02714 0.00373 0.73676
21 9D-1 0.81383 0.14276 -0.42781 0.53825 0.40677
22 9D+2 -0.34259 1.30977 0.51920 -0.48575 0.75783
23 9D-2 0.52916 0.01048 -0.60315 0.39386 -0.51207
24 10F 0 0.14303 0.36298 -0.13185 0.11063 0.32303
25 10F+1 -0.30596 0.24511 0.07920 -0.08308 0.34478
26 10F-1 0.59347 -0.29908 -0.41586 0.46058 0.15357
27 10F+2 -0.22690 -0.09587 0.02786 0.00799 -0.16749
28 10F-2 -0.04222 0.14542 -0.04909 0.01361 0.19665
29 10F+3 -0.12164 -0.21526 -0.31567 0.10309 -0.27470
30 10F-3 -0.46594 -0.53462 0.27911 -0.33655 0.20469
31 2 N 1S 0.00218 0.01497 -0.01379 0.00670 1.22899
32 2S 0.09005 -0.48425 -0.06631 0.06452 5.30997
33 3S 0.04223 -0.39943 0.01574 0.01558 -1.79656
34 4S -0.08356 -0.44607 -0.08852 0.14146 3.83434
35 5PX -0.20300 0.05880 -0.16485 -0.18814 -0.16817
36 5PY 0.03941 -0.60292 -0.00622 -0.00359 0.21471
37 5PZ 0.09394 0.07595 0.20720 0.16181 -0.16485
38 6PX -0.10470 -0.74399 1.77184 2.10961 1.76873
39 6PY -0.28752 2.58022 0.19372 0.06668 -1.56059
40 6PZ 0.56751 -0.69728 -1.88646 -1.90605 1.50316
41 7PX -0.16064 -0.36372 0.46962 0.68483 0.92864
42 7PY -0.03485 0.86023 -0.02235 0.07464 -0.66524
43 7PZ 0.16199 -0.42345 -0.42085 -0.67465 0.79829
44 8D 0 0.33142 -0.22325 -0.58624 -0.60934 0.04863
45 8D+1 -0.04200 0.21404 0.02927 -0.00413 -0.21523
46 8D-1 -0.21091 0.12527 0.33356 0.32201 -0.12361
47 8D+2 -0.14906 -0.45743 0.33606 0.40999 0.17303
48 8D-2 0.14927 0.07349 -0.24380 -0.33948 -0.06884
49 9D 0 -0.28359 -0.81519 -0.72334 -0.66644 0.28432
50 9D+1 -0.02097 0.41516 0.02714 0.00373 -0.73676
51 9D-1 0.81383 0.14276 0.42781 0.53825 -0.40677
52 9D+2 0.34259 -1.30977 0.51920 0.48575 0.75783
53 9D-2 -0.52916 -0.01048 -0.60315 -0.39386 -0.51207
54 10F 0 -0.14303 -0.36298 -0.13185 -0.11063 0.32303
55 10F+1 -0.30596 0.24511 -0.07920 -0.08308 -0.34478
56 10F-1 0.59347 -0.29908 0.41586 0.46058 -0.15357
57 10F+2 0.22690 0.09587 0.02786 -0.00799 -0.16749
58 10F-2 0.04222 -0.14542 -0.04909 -0.01361 0.19665
59 10F+3 -0.12164 -0.21526 0.31567 0.10309 0.27470
60 10F-3 -0.46594 -0.53462 -0.27911 -0.33655 -0.20469
61 3 H 1S -0.53560 -0.28961 0.45639 -0.36208 -0.24346
62 2S 0.68973 -1.64625 2.26510 -2.50209 -3.90255
63 3S 0.11595 -0.11300 -0.02078 -0.11422 -0.25968
64 4PX 0.20850 0.02698 -0.25884 0.24376 0.13621
65 4PY -0.16508 0.29898 -0.28165 0.20839 0.29186
66 4PZ 0.05816 0.40364 -0.75488 0.72886 0.62752
67 5PX -0.05435 0.20361 -0.24402 0.25769 0.39787
68 5PY -0.52754 0.31796 -0.37565 0.45488 0.79443
69 5PZ -0.43853 0.62714 -0.98299 1.12610 1.65740
70 6D 0 0.15150 -0.18112 0.39858 -0.42590 -0.43778
71 6D+1 -0.05495 -0.04534 0.26406 -0.28278 -0.17725
72 6D-1 0.52963 -0.27389 0.27178 -0.28514 -0.40707
73 6D+2 -0.19182 0.09189 0.00476 -0.00121 0.07604
74 6D-2 -0.00287 -0.10498 0.11541 -0.07816 -0.05932
75 4 H 1S 0.56134 -0.20002 -0.49598 0.36015 -0.29025
76 2S -0.51390 -1.71305 -2.09413 2.69100 -4.33427
77 3S -0.11968 -0.15089 0.03788 0.13871 -0.16959
78 4PX 0.16243 -0.39085 -0.74192 0.78479 -0.73211
79 4PY 0.19305 0.25194 0.23018 -0.12871 0.24015
80 4PZ 0.22088 0.01332 -0.25218 0.22486 -0.10727
81 5PX -0.35318 -0.72911 -0.92121 1.23452 -1.96011
82 5PY 0.43236 0.36578 0.19744 -0.43211 0.59014
83 5PZ -0.05300 -0.14212 -0.22372 0.27054 -0.53167
84 6D 0 0.19571 0.20202 0.15144 -0.23755 0.31076
85 6D+1 0.07168 0.00370 -0.25815 0.27648 -0.21587
86 6D-1 -0.03064 0.06142 0.06860 -0.07034 0.09845
87 6D+2 0.00212 -0.16333 -0.33048 0.46724 -0.47181
88 6D-2 0.50549 0.32841 0.19621 -0.22073 0.34190
89 5 H 1S 0.53560 0.28961 0.45639 0.36208 -0.24346
90 2S -0.68973 1.64625 2.26510 2.50209 -3.90255
91 3S -0.11595 0.11300 -0.02078 0.11422 -0.25968
92 4PX 0.20850 0.02698 0.25884 0.24376 -0.13621
93 4PY -0.16508 0.29898 0.28165 0.20839 -0.29186
94 4PZ -0.05816 -0.40364 -0.75488 -0.72886 0.62752
95 5PX -0.05435 0.20361 0.24402 0.25769 -0.39787
96 5PY -0.52754 0.31796 0.37565 0.45488 -0.79443
97 5PZ 0.43853 -0.62714 -0.98299 -1.12610 1.65740
98 6D 0 -0.15150 0.18112 0.39858 0.42590 -0.43778
99 6D+1 -0.05495 -0.04534 -0.26406 -0.28278 0.17725
100 6D-1 0.52963 -0.27389 -0.27178 -0.28514 0.40707
101 6D+2 0.19182 -0.09189 0.00476 0.00121 0.07604
102 6D-2 0.00287 0.10498 0.11541 0.07816 -0.05932
103 6 H 1S -0.56134 0.20002 -0.49598 -0.36015 -0.29025
104 2S 0.51390 1.71305 -2.09413 -2.69100 -4.33427
105 3S 0.11968 0.15089 0.03788 -0.13871 -0.16959
106 4PX 0.16243 -0.39085 0.74192 0.78479 0.73211
107 4PY 0.19305 0.25194 -0.23018 -0.12871 -0.24015
108 4PZ -0.22088 -0.01332 -0.25218 -0.22486 -0.10727
109 5PX -0.35318 -0.72911 0.92121 1.23452 1.96011
110 5PY 0.43236 0.36578 -0.19744 -0.43211 -0.59014
111 5PZ 0.05300 0.14212 -0.22372 -0.27054 -0.53167
112 6D 0 -0.19571 -0.20202 0.15144 0.23755 0.31076
113 6D+1 0.07168 0.00370 0.25815 0.27648 0.21587
114 6D-1 -0.03064 0.06142 -0.06860 -0.07034 -0.09845
115 6D+2 -0.00212 0.16333 -0.33048 -0.46724 -0.47181
116 6D-2 -0.50549 -0.32841 0.19621 0.22073 0.34190
116
V
Eigenvalues -- 13.14750
1 1 N 1S 1.30983
2 2S 5.51437
3 3S -2.14419
4 4S 4.57875
5 5PX 0.11790
6 5PY 0.17235
7 5PZ -0.12392
8 6PX -1.31638
9 6PY 0.16136
10 6PZ 1.39133
11 7PX -0.70256
12 7PY -0.02969
13 7PZ 0.80259
14 8D 0 0.05084
15 8D+1 0.17709
16 8D-1 0.09005
17 8D+2 0.11747
18 8D-2 -0.08507
19 9D 0 -0.10518
20 9D+1 0.59389
21 9D-1 0.62517
22 9D+2 -0.23382
23 9D-2 -0.22650
24 10F 0 0.25679
25 10F+1 0.27173
26 10F-1 0.43559
27 10F+2 -0.14138
28 10F-2 0.17457
29 10F+3 -0.15479
30 10F-3 0.46150
31 2 N 1S -1.30983
32 2S -5.51437
33 3S 2.14419
34 4S -4.57875
35 5PX 0.11790
36 5PY 0.17235
37 5PZ 0.12392
38 6PX -1.31638
39 6PY 0.16136
40 6PZ -1.39133
41 7PX -0.70256
42 7PY -0.02969
43 7PZ -0.80259
44 8D 0 -0.05084
45 8D+1 0.17709
46 8D-1 0.09005
47 8D+2 -0.11747
48 8D-2 0.08507
49 9D 0 0.10518
50 9D+1 0.59389
51 9D-1 0.62517
52 9D+2 0.23382
53 9D-2 0.22650
54 10F 0 -0.25679
55 10F+1 0.27173
56 10F-1 0.43559
57 10F+2 0.14138
58 10F-2 -0.17457
59 10F+3 -0.15479
60 10F-3 0.46150
61 3 H 1S -0.22202
62 2S -3.59646
63 3S -0.18335
64 4PX 0.10544
65 4PY 0.20509
66 4PZ 0.61747
67 5PX 0.50117
68 5PY 0.54416
69 5PZ 1.62110
70 6D 0 -0.47431
71 6D+1 -0.21593
72 6D-1 -0.31637
73 6D+2 0.06379
74 6D-2 -0.09930
75 4 H 1S -0.17131
76 2S -3.32793
77 3S -0.29214
78 4PX -0.58240
79 4PY 0.15479
80 4PZ -0.09545
81 5PX -1.53120
82 5PY 0.50238
83 5PZ -0.36718
84 6D 0 0.29436
85 6D+1 -0.17568
86 6D-1 0.03157
87 6D+2 -0.38656
88 6D-2 0.27657
89 5 H 1S 0.22202
90 2S 3.59646
91 3S 0.18335
92 4PX 0.10544
93 4PY 0.20509
94 4PZ -0.61747
95 5PX 0.50117
96 5PY 0.54416
97 5PZ -1.62110
98 6D 0 0.47431
99 6D+1 -0.21593
100 6D-1 -0.31637
101 6D+2 -0.06379
102 6D-2 0.09930
103 6 H 1S 0.17131
104 2S 3.32793
105 3S 0.29214
106 4PX -0.58240
107 4PY 0.15479
108 4PZ 0.09545
109 5PX -1.53120
110 5PY 0.50238
111 5PZ 0.36718
112 6D 0 -0.29436
113 6D+1 -0.17568
114 6D-1 0.03157
115 6D+2 0.38656
116 6D-2 -0.27657
Alpha Density Matrix:
1 2 3 4 5
1 1 N 1S 0.99457
2 2S -0.10247 0.23392
3 3S 0.01748 0.05877 0.01680
4 4S -0.05066 0.13297 0.03432 0.08748
5 5PX -0.00747 0.01915 0.00597 0.03037 0.08028
6 5PY -0.00732 0.01414 0.00483 0.01773 0.00710
7 5PZ 0.00853 -0.02232 -0.00703 -0.02607 -0.01454
8 6PX -0.00711 0.02330 0.00747 0.03810 0.10048
9 6PY -0.00479 0.01369 0.00525 0.02067 0.00901
10 6PZ 0.00795 -0.02698 -0.00875 -0.03310 -0.02196
11 7PX -0.01353 0.03661 0.01076 0.04310 0.07367
12 7PY -0.00863 0.02188 0.00693 0.02273 0.01922
13 7PZ 0.01431 -0.03928 -0.01173 -0.03884 -0.03561
14 8D 0 0.00015 -0.00036 -0.00007 0.00019 0.00168
15 8D+1 -0.00065 0.00181 0.00048 0.00123 0.00053
16 8D-1 -0.00035 0.00093 0.00024 0.00100 0.00071
17 8D+2 0.00014 -0.00016 0.00001 -0.00014 -0.00243
18 8D-2 0.00032 -0.00090 -0.00025 -0.00016 0.00086
19 9D 0 0.00066 -0.00123 -0.00027 -0.00032 0.00148
20 9D+1 -0.00092 0.00241 0.00067 0.00212 0.00206
21 9D-1 -0.00087 0.00208 0.00058 0.00257 0.00102
22 9D+2 0.00063 -0.00066 -0.00005 -0.00052 -0.00389
23 9D-2 0.00108 -0.00265 -0.00075 -0.00159 -0.00139
24 10F 0 -0.00011 0.00050 0.00012 0.00031 -0.00037
25 10F+1 -0.00011 0.00047 0.00010 0.00009 -0.00048
26 10F-1 -0.00047 0.00121 0.00027 0.00046 -0.00021
27 10F+2 0.00007 -0.00026 -0.00005 0.00019 0.00063
28 10F-2 -0.00016 0.00072 0.00020 0.00059 0.00042
29 10F+3 0.00014 -0.00056 -0.00015 -0.00024 -0.00034
30 10F-3 -0.00058 0.00148 0.00034 0.00055 -0.00036
31 2 N 1S 0.00180 -0.00285 -0.00049 0.00548 -0.00030
32 2S -0.00285 0.00617 0.00015 -0.01312 -0.00022
33 3S -0.00049 0.00015 -0.00034 -0.00369 -0.00021
34 4S 0.00548 -0.01312 -0.00369 -0.00671 0.01272
35 5PX 0.00030 0.00022 0.00021 -0.01272 -0.00320
36 5PY -0.01219 0.03186 0.00708 0.01195 -0.00073
37 5PZ -0.00113 0.00361 0.00131 -0.01066 -0.00039
38 6PX 0.00006 0.00098 0.00047 -0.01601 -0.00303
39 6PY -0.01482 0.04173 0.00928 0.01513 -0.00090
40 6PZ -0.00155 0.00500 0.00174 -0.01380 -0.00006
41 7PX 0.00051 0.00000 0.00010 -0.01622 -0.01288
42 7PY -0.00482 0.01482 0.00334 0.00142 0.00160
43 7PZ -0.00359 0.01078 0.00324 -0.00670 -0.00090
44 8D 0 0.00053 -0.00149 -0.00033 -0.00070 0.00039
45 8D+1 -0.00012 0.00035 0.00009 0.00017 -0.00002
46 8D-1 0.00006 -0.00026 -0.00012 -0.00049 -0.00065
47 8D+2 0.00114 -0.00317 -0.00076 -0.00190 -0.00041
48 8D-2 -0.00037 0.00104 0.00029 0.00112 0.00189
49 9D 0 0.00079 -0.00256 -0.00057 -0.00139 0.00010
50 9D+1 0.00000 -0.00004 -0.00002 -0.00049 -0.00015
51 9D-1 0.00014 0.00001 -0.00011 -0.00118 -0.00149
52 9D+2 0.00182 -0.00568 -0.00136 -0.00352 -0.00140
53 9D-2 -0.00085 0.00243 0.00066 0.00196 0.00357
54 10F 0 -0.00010 0.00029 0.00008 0.00020 0.00021
55 10F+1 0.00007 -0.00020 -0.00006 0.00006 -0.00023
56 10F-1 0.00035 -0.00084 -0.00019 -0.00023 -0.00013
57 10F+2 -0.00009 0.00021 0.00006 0.00046 0.00024
58 10F-2 0.00005 -0.00019 -0.00005 0.00000 0.00014
59 10F+3 0.00014 -0.00029 -0.00009 -0.00038 -0.00083
60 10F-3 0.00037 -0.00095 -0.00022 -0.00023 -0.00012
61 3 H 1S -0.01388 0.03241 0.00786 0.01736 0.01072
62 2S -0.01429 0.03098 0.00744 0.01819 0.02385
63 3S -0.00025 -0.00149 -0.00055 0.00052 0.00805
64 4PX 0.00009 -0.00007 0.00002 0.00052 0.00164
65 4PY 0.00052 -0.00111 -0.00023 -0.00025 -0.00023
66 4PZ 0.00204 -0.00441 -0.00111 -0.00276 -0.00204
67 5PX -0.00016 0.00073 0.00029 0.00191 0.00414
68 5PY 0.00091 -0.00213 -0.00048 -0.00066 -0.00199
69 5PZ 0.00218 -0.00528 -0.00141 -0.00387 -0.00591
70 6D 0 -0.00067 0.00086 0.00022 0.00076 0.00113
71 6D+1 -0.00001 -0.00020 -0.00007 -0.00031 -0.00042
72 6D-1 -0.00039 0.00049 0.00010 0.00021 0.00055
73 6D+2 0.00010 -0.00022 -0.00005 -0.00011 -0.00028
74 6D-2 -0.00006 0.00006 0.00001 -0.00004 -0.00010
75 4 H 1S -0.01421 0.03406 0.00842 0.01072 -0.04347
76 2S -0.01489 0.03408 0.00851 0.00636 -0.06604
77 3S -0.00064 0.00015 0.00003 -0.00378 -0.02108
78 4PX -0.00212 0.00464 0.00118 0.00211 -0.00352
79 4PY 0.00040 -0.00087 -0.00017 0.00007 0.00204
80 4PZ -0.00003 -0.00004 -0.00006 -0.00065 -0.00178
81 5PX -0.00214 0.00520 0.00139 0.00286 -0.00403
82 5PY 0.00045 -0.00106 -0.00023 -0.00027 0.00171
83 5PZ 0.00019 -0.00087 -0.00034 -0.00211 -0.00489
84 6D 0 0.00040 -0.00058 -0.00015 -0.00034 0.00045
85 6D+1 0.00002 -0.00026 -0.00008 -0.00044 -0.00106
86 6D-1 0.00006 -0.00010 -0.00002 0.00002 0.00026
87 6D+2 -0.00061 0.00077 0.00020 0.00037 -0.00084
88 6D-2 0.00031 -0.00043 -0.00009 -0.00008 0.00081
89 5 H 1S 0.00122 -0.00302 -0.00041 -0.00703 0.00349
90 2S 0.00076 -0.00213 0.00014 -0.00608 0.00701
91 3S -0.00129 0.00346 0.00131 0.00267 0.00595
92 4PX 0.00006 -0.00010 -0.00001 -0.00056 -0.00011
93 4PY -0.00007 0.00018 0.00003 -0.00042 -0.00003
94 4PZ -0.00032 0.00078 0.00017 0.00077 -0.00024
95 5PX -0.00009 0.00032 0.00011 -0.00107 -0.00031
96 5PY -0.00040 0.00039 0.00002 -0.00068 -0.00064
97 5PZ -0.00046 0.00123 0.00031 0.00079 0.00044
98 6D 0 0.00018 -0.00032 -0.00006 -0.00009 0.00006
99 6D+1 -0.00002 0.00000 -0.00001 0.00018 0.00005
100 6D-1 0.00003 0.00004 0.00002 0.00020 0.00010
101 6D+2 0.00012 -0.00007 -0.00001 0.00001 0.00001
102 6D-2 -0.00002 0.00003 0.00001 -0.00005 0.00006
103 6 H 1S 0.00329 -0.00863 -0.00225 -0.01344 -0.00583
104 2S 0.00563 -0.01518 -0.00404 -0.02036 -0.01390
105 3S 0.00115 -0.00341 -0.00083 -0.00468 -0.00549
106 4PX -0.00048 0.00122 0.00032 0.00134 0.00050
107 4PY -0.00019 0.00045 0.00009 -0.00019 0.00007
108 4PZ 0.00004 -0.00004 0.00000 -0.00058 -0.00019
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110 5PY -0.00056 0.00128 0.00028 0.00063 0.00077
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106 4PX 0.00097 -0.00005 0.00007 -0.00005 -0.00010
107 4PY -0.00045 0.00003 0.00000 0.00007 0.00008
108 4PZ 0.00033 0.00007 0.00004 -0.00004 0.00017
109 5PX 0.00231 0.00002 0.00021 -0.00023 0.00007
110 5PY -0.00100 -0.00001 -0.00004 0.00017 -0.00002
111 5PZ 0.00063 0.00017 0.00009 -0.00005 0.00042
112 6D 0 0.00030 0.00001 0.00003 -0.00003 0.00001
113 6D+1 -0.00003 -0.00003 -0.00001 0.00000 -0.00007
114 6D-1 -0.00003 0.00001 0.00000 0.00001 0.00001
115 6D+2 -0.00037 0.00000 -0.00004 0.00003 0.00000
116 6D-2 0.00030 0.00000 0.00001 -0.00005 -0.00001
96 97 98 99 100
96 5PY 0.00031
97 5PZ -0.00030 0.00089
98 6D 0 0.00004 -0.00017 0.00004
99 6D+1 -0.00002 0.00003 -0.00001 0.00001
100 6D-1 -0.00007 0.00010 -0.00002 0.00001 0.00002
101 6D+2 -0.00003 0.00002 0.00000 0.00000 0.00001
102 6D-2 0.00002 -0.00001 0.00000 0.00000 0.00000
103 6 H 1S -0.00170 0.00251 -0.00046 -0.00011 0.00045
104 2S -0.00301 0.00459 -0.00088 -0.00004 0.00085
105 3S -0.00112 0.00158 -0.00028 -0.00002 0.00030
106 4PX 0.00019 -0.00020 0.00004 0.00000 -0.00005
107 4PY -0.00003 0.00020 -0.00004 0.00000 0.00001
108 4PZ 0.00002 0.00003 -0.00001 -0.00003 -0.00001
109 5PX 0.00039 -0.00042 0.00008 -0.00005 -0.00012
110 5PY -0.00006 0.00030 -0.00007 0.00002 0.00003
111 5PZ 0.00001 0.00015 -0.00003 -0.00007 -0.00001
112 6D 0 0.00005 -0.00006 0.00001 -0.00001 -0.00001
113 6D+1 0.00002 -0.00005 0.00001 0.00001 0.00000
114 6D-1 0.00000 0.00002 0.00000 0.00000 0.00000
115 6D+2 -0.00008 0.00006 -0.00001 0.00000 0.00002
116 6D-2 0.00003 -0.00010 0.00002 0.00000 -0.00001
101 102 103 104 105
101 6D+2 0.00000
102 6D-2 0.00000 0.00000
103 6 H 1S 0.00021 0.00000 0.03750
104 2S 0.00033 -0.00006 0.05562 0.08601
105 3S 0.00013 -0.00003 0.01609 0.02574 0.00830
106 4PX -0.00002 0.00000 -0.00371 -0.00554 -0.00156
107 4PY 0.00000 0.00000 0.00120 0.00176 0.00047
108 4PZ 0.00000 0.00001 0.00082 0.00100 0.00031
109 5PX -0.00003 0.00002 -0.00498 -0.00800 -0.00233
110 5PY 0.00000 0.00000 0.00107 0.00174 0.00042
111 5PZ 0.00001 0.00002 0.00224 0.00293 0.00094
112 6D 0 0.00000 0.00000 -0.00055 -0.00090 -0.00026
113 6D+1 0.00000 0.00000 -0.00055 -0.00080 -0.00026
114 6D-1 0.00000 0.00000 0.00014 0.00019 0.00005
115 6D+2 0.00001 0.00000 0.00100 0.00162 0.00050
116 6D-2 0.00000 0.00000 -0.00057 -0.00088 -0.00024
106 107 108 109 110
106 4PX 0.00039
107 4PY -0.00010 0.00008
108 4PZ -0.00005 0.00004 0.00007
109 5PX 0.00056 -0.00013 0.00002 0.00099
110 5PY -0.00011 0.00009 0.00000 -0.00021 0.00016
111 5PZ -0.00014 0.00010 0.00018 0.00000 0.00001
112 6D 0 0.00006 -0.00002 0.00000 0.00012 -0.00003
113 6D+1 0.00004 -0.00002 -0.00003 0.00003 -0.00001
114 6D-1 -0.00001 0.00001 0.00001 -0.00001 0.00001
115 6D+2 -0.00011 0.00002 0.00000 -0.00018 0.00002
116 6D-2 0.00005 -0.00003 -0.00001 0.00009 -0.00005
111 112 113 114 115
111 5PZ 0.00044
112 6D 0 0.00001 0.00001
113 6D+1 -0.00008 0.00000 0.00002
114 6D-1 0.00002 0.00000 0.00000 0.00000
115 6D+2 0.00002 -0.00002 -0.00001 0.00000 0.00004
116 6D-2 -0.00002 0.00001 0.00001 0.00000 -0.00001
116
116 6D-2 0.00002
Beta Density Matrix:
1 2 3 4 5
1 1 N 1S 0.99457
2 2S -0.10247 0.23392
3 3S 0.01748 0.05877 0.01680
4 4S -0.05066 0.13297 0.03432 0.08748
5 5PX -0.00747 0.01915 0.00597 0.03037 0.08028
6 5PY -0.00732 0.01414 0.00483 0.01773 0.00710
7 5PZ 0.00853 -0.02232 -0.00703 -0.02607 -0.01454
8 6PX -0.00711 0.02330 0.00747 0.03810 0.10048
9 6PY -0.00479 0.01369 0.00525 0.02067 0.00901
10 6PZ 0.00795 -0.02698 -0.00875 -0.03310 -0.02196
11 7PX -0.01353 0.03661 0.01076 0.04310 0.07367
12 7PY -0.00863 0.02188 0.00693 0.02273 0.01922
13 7PZ 0.01431 -0.03928 -0.01173 -0.03884 -0.03561
14 8D 0 0.00015 -0.00036 -0.00007 0.00019 0.00168
15 8D+1 -0.00065 0.00181 0.00048 0.00123 0.00053
16 8D-1 -0.00035 0.00093 0.00024 0.00100 0.00071
17 8D+2 0.00014 -0.00016 0.00001 -0.00014 -0.00243
18 8D-2 0.00032 -0.00090 -0.00025 -0.00016 0.00086
19 9D 0 0.00066 -0.00123 -0.00027 -0.00032 0.00148
20 9D+1 -0.00092 0.00241 0.00067 0.00212 0.00206
21 9D-1 -0.00087 0.00208 0.00058 0.00257 0.00102
22 9D+2 0.00063 -0.00066 -0.00005 -0.00052 -0.00389
23 9D-2 0.00108 -0.00265 -0.00075 -0.00159 -0.00139
24 10F 0 -0.00011 0.00050 0.00012 0.00031 -0.00037
25 10F+1 -0.00011 0.00047 0.00010 0.00009 -0.00048
26 10F-1 -0.00047 0.00121 0.00027 0.00046 -0.00021
27 10F+2 0.00007 -0.00026 -0.00005 0.00019 0.00063
28 10F-2 -0.00016 0.00072 0.00020 0.00059 0.00042
29 10F+3 0.00014 -0.00056 -0.00015 -0.00024 -0.00034
30 10F-3 -0.00058 0.00148 0.00034 0.00055 -0.00036
31 2 N 1S 0.00180 -0.00285 -0.00049 0.00548 -0.00030
32 2S -0.00285 0.00617 0.00015 -0.01312 -0.00022
33 3S -0.00049 0.00015 -0.00034 -0.00369 -0.00021
34 4S 0.00548 -0.01312 -0.00369 -0.00671 0.01272
35 5PX 0.00030 0.00022 0.00021 -0.01272 -0.00320
36 5PY -0.01219 0.03186 0.00708 0.01195 -0.00073
37 5PZ -0.00113 0.00361 0.00131 -0.01066 -0.00039
38 6PX 0.00006 0.00098 0.00047 -0.01601 -0.00303
39 6PY -0.01482 0.04173 0.00928 0.01513 -0.00090
40 6PZ -0.00155 0.00500 0.00174 -0.01380 -0.00006
41 7PX 0.00051 0.00000 0.00010 -0.01622 -0.01288
42 7PY -0.00482 0.01482 0.00334 0.00142 0.00160
43 7PZ -0.00359 0.01078 0.00324 -0.00670 -0.00090
44 8D 0 0.00053 -0.00149 -0.00033 -0.00070 0.00039
45 8D+1 -0.00012 0.00035 0.00009 0.00017 -0.00002
46 8D-1 0.00006 -0.00026 -0.00012 -0.00049 -0.00065
47 8D+2 0.00114 -0.00317 -0.00076 -0.00190 -0.00041
48 8D-2 -0.00037 0.00104 0.00029 0.00112 0.00189
49 9D 0 0.00079 -0.00256 -0.00057 -0.00139 0.00010
50 9D+1 0.00000 -0.00004 -0.00002 -0.00049 -0.00015
51 9D-1 0.00014 0.00001 -0.00011 -0.00118 -0.00149
52 9D+2 0.00182 -0.00568 -0.00136 -0.00352 -0.00140
53 9D-2 -0.00085 0.00243 0.00066 0.00196 0.00357
54 10F 0 -0.00010 0.00029 0.00008 0.00020 0.00021
55 10F+1 0.00007 -0.00020 -0.00006 0.00006 -0.00023
56 10F-1 0.00035 -0.00084 -0.00019 -0.00023 -0.00013
57 10F+2 -0.00009 0.00021 0.00006 0.00046 0.00024
58 10F-2 0.00005 -0.00019 -0.00005 0.00000 0.00014
59 10F+3 0.00014 -0.00029 -0.00009 -0.00038 -0.00083
60 10F-3 0.00037 -0.00095 -0.00022 -0.00023 -0.00012
61 3 H 1S -0.01388 0.03241 0.00786 0.01736 0.01072
62 2S -0.01429 0.03098 0.00744 0.01819 0.02385
63 3S -0.00025 -0.00149 -0.00055 0.00052 0.00805
64 4PX 0.00009 -0.00007 0.00002 0.00052 0.00164
65 4PY 0.00052 -0.00111 -0.00023 -0.00025 -0.00023
66 4PZ 0.00204 -0.00441 -0.00111 -0.00276 -0.00204
67 5PX -0.00016 0.00073 0.00029 0.00191 0.00414
68 5PY 0.00091 -0.00213 -0.00048 -0.00066 -0.00199
69 5PZ 0.00218 -0.00528 -0.00141 -0.00387 -0.00591
70 6D 0 -0.00067 0.00086 0.00022 0.00076 0.00113
71 6D+1 -0.00001 -0.00020 -0.00007 -0.00031 -0.00042
72 6D-1 -0.00039 0.00049 0.00010 0.00021 0.00055
73 6D+2 0.00010 -0.00022 -0.00005 -0.00011 -0.00028
74 6D-2 -0.00006 0.00006 0.00001 -0.00004 -0.00010
75 4 H 1S -0.01421 0.03406 0.00842 0.01072 -0.04347
76 2S -0.01489 0.03408 0.00851 0.00636 -0.06604
77 3S -0.00064 0.00015 0.00003 -0.00378 -0.02108
78 4PX -0.00212 0.00464 0.00118 0.00211 -0.00352
79 4PY 0.00040 -0.00087 -0.00017 0.00007 0.00204
80 4PZ -0.00003 -0.00004 -0.00006 -0.00065 -0.00178
81 5PX -0.00214 0.00520 0.00139 0.00286 -0.00403
82 5PY 0.00045 -0.00106 -0.00023 -0.00027 0.00171
83 5PZ 0.00019 -0.00087 -0.00034 -0.00211 -0.00489
84 6D 0 0.00040 -0.00058 -0.00015 -0.00034 0.00045
85 6D+1 0.00002 -0.00026 -0.00008 -0.00044 -0.00106
86 6D-1 0.00006 -0.00010 -0.00002 0.00002 0.00026
87 6D+2 -0.00061 0.00077 0.00020 0.00037 -0.00084
88 6D-2 0.00031 -0.00043 -0.00009 -0.00008 0.00081
89 5 H 1S 0.00122 -0.00302 -0.00041 -0.00703 0.00349
90 2S 0.00076 -0.00213 0.00014 -0.00608 0.00701
91 3S -0.00129 0.00346 0.00131 0.00267 0.00595
92 4PX 0.00006 -0.00010 -0.00001 -0.00056 -0.00011
93 4PY -0.00007 0.00018 0.00003 -0.00042 -0.00003
94 4PZ -0.00032 0.00078 0.00017 0.00077 -0.00024
95 5PX -0.00009 0.00032 0.00011 -0.00107 -0.00031
96 5PY -0.00040 0.00039 0.00002 -0.00068 -0.00064
97 5PZ -0.00046 0.00123 0.00031 0.00079 0.00044
98 6D 0 0.00018 -0.00032 -0.00006 -0.00009 0.00006
99 6D+1 -0.00002 0.00000 -0.00001 0.00018 0.00005
100 6D-1 0.00003 0.00004 0.00002 0.00020 0.00010
101 6D+2 0.00012 -0.00007 -0.00001 0.00001 0.00001
102 6D-2 -0.00002 0.00003 0.00001 -0.00005 0.00006
103 6 H 1S 0.00329 -0.00863 -0.00225 -0.01344 -0.00583
104 2S 0.00563 -0.01518 -0.00404 -0.02036 -0.01390
105 3S 0.00115 -0.00341 -0.00083 -0.00468 -0.00549
106 4PX -0.00048 0.00122 0.00032 0.00134 0.00050
107 4PY -0.00019 0.00045 0.00009 -0.00019 0.00007
108 4PZ 0.00004 -0.00004 0.00000 -0.00058 -0.00019
109 5PX -0.00038 0.00098 0.00027 0.00061 0.00008
110 5PY -0.00056 0.00128 0.00028 0.00063 0.00077
111 5PZ 0.00000 0.00012 0.00006 -0.00125 -0.00039
112 6D 0 -0.00004 0.00015 0.00004 0.00007 -0.00004
113 6D+1 -0.00004 0.00003 0.00000 0.00025 0.00013
114 6D-1 -0.00004 0.00005 0.00001 -0.00004 0.00005
115 6D+2 0.00028 -0.00061 -0.00015 -0.00045 -0.00041
116 6D-2 0.00006 -0.00011 -0.00002 0.00004 -0.00010
6 7 8 9 10
6 5PY 0.05466
7 5PZ -0.00748 0.08171
8 6PX 0.00943 -0.02239 0.12601
9 6PY 0.07228 -0.00965 0.01202 0.09570
10 6PZ -0.01057 0.10284 -0.03275 -0.01371 0.12964
11 7PX 0.01479 -0.03701 0.09327 0.01888 -0.04966
12 7PY 0.04114 -0.02558 0.02539 0.05420 -0.03350
13 7PZ -0.01679 0.07751 -0.04831 -0.02156 0.09861
14 8D 0 0.00164 0.00272 0.00195 0.00217 0.00329
15 8D+1 0.00065 -0.00047 0.00068 0.00082 -0.00060
16 8D-1 0.00112 0.00099 0.00082 0.00147 0.00119
17 8D+2 0.00271 -0.00039 -0.00297 0.00359 -0.00042
18 8D-2 -0.00064 0.00067 0.00102 -0.00083 0.00082
19 9D 0 0.00319 0.00415 0.00164 0.00425 0.00505
20 9D+1 0.00124 -0.00133 0.00263 0.00160 -0.00177
21 9D-1 0.00276 -0.00076 0.00128 0.00364 -0.00103
22 9D+2 0.00580 -0.00013 -0.00477 0.00772 -0.00010
23 9D-2 -0.00195 0.00127 -0.00183 -0.00254 0.00169
24 10F 0 0.00006 -0.00006 -0.00046 0.00008 -0.00005
25 10F+1 0.00003 0.00083 -0.00065 0.00003 0.00106
26 10F-1 -0.00087 0.00048 -0.00030 -0.00118 0.00063
27 10F+2 0.00003 -0.00057 0.00082 0.00005 -0.00074
28 10F-2 0.00037 -0.00041 0.00054 0.00047 -0.00053
29 10F+3 0.00002 0.00005 -0.00043 0.00003 0.00008
30 10F-3 -0.00104 0.00034 -0.00048 -0.00142 0.00047
31 2 N 1S 0.01219 -0.00113 -0.00006 0.01482 -0.00155
32 2S -0.03186 0.00361 -0.00098 -0.04173 0.00500
33 3S -0.00708 0.00131 -0.00047 -0.00928 0.00174
34 4S -0.01195 -0.01066 0.01601 -0.01513 -0.01380
35 5PX -0.00073 0.00039 -0.00303 -0.00090 0.00006
36 5PY -0.04529 0.00155 -0.00140 -0.06097 0.00310
37 5PZ -0.00155 -0.00298 0.00001 -0.00247 -0.00372
38 6PX -0.00140 -0.00001 -0.00256 -0.00180 -0.00058
39 6PY -0.06097 0.00247 -0.00180 -0.08204 0.00464
40 6PZ -0.00310 -0.00372 0.00058 -0.00464 -0.00465
41 7PX -0.00542 -0.00070 -0.01506 -0.00727 -0.00067
42 7PY -0.03305 -0.00607 0.00229 -0.04436 -0.00700
43 7PZ -0.00537 -0.01459 0.00016 -0.00766 -0.01821
44 8D 0 0.00138 -0.00036 0.00051 0.00186 -0.00050
45 8D+1 -0.00020 -0.00001 -0.00002 -0.00028 -0.00001
46 8D-1 -0.00099 0.00198 -0.00091 -0.00132 0.00252
47 8D+2 0.00217 0.00016 -0.00045 0.00296 0.00013
48 8D-2 -0.00022 -0.00061 0.00237 -0.00032 -0.00083
49 9D 0 0.00290 -0.00037 0.00017 0.00389 -0.00053
50 9D+1 -0.00071 0.00058 -0.00020 -0.00095 0.00073
51 9D-1 -0.00237 0.00446 -0.00210 -0.00317 0.00570
52 9D+2 0.00488 0.00083 -0.00167 0.00662 0.00093
53 9D-2 -0.00078 -0.00102 0.00449 -0.00109 -0.00142
54 10F 0 0.00004 -0.00063 0.00030 0.00006 -0.00081
55 10F+1 0.00000 0.00018 -0.00030 0.00000 0.00024
56 10F-1 0.00093 0.00028 -0.00017 0.00125 0.00033
57 10F+2 0.00011 -0.00065 0.00033 0.00015 -0.00082
58 10F-2 0.00018 0.00004 0.00017 0.00024 0.00004
59 10F+3 -0.00022 0.00028 -0.00105 -0.00029 0.00040
60 10F-3 0.00113 0.00014 -0.00015 0.00152 0.00015
61 3 H 1S 0.01432 0.04183 0.01084 0.01821 0.05186
62 2S 0.02255 0.06407 0.02598 0.02911 0.07891
63 3S 0.00705 0.02361 0.00869 0.00937 0.02904
64 4PX -0.00015 -0.00184 0.00213 -0.00020 -0.00237
65 4PY 0.00067 -0.00238 -0.00014 0.00092 -0.00299
66 4PZ -0.00199 -0.00288 -0.00236 -0.00253 -0.00351
67 5PX -0.00004 -0.00443 0.00538 -0.00006 -0.00572
68 5PY 0.00170 -0.00295 -0.00230 0.00232 -0.00364
69 5PZ -0.00323 -0.00271 -0.00718 -0.00416 -0.00309
70 6D 0 0.00087 0.00054 0.00137 0.00113 0.00061
71 6D+1 0.00017 0.00101 -0.00058 0.00023 0.00128
72 6D-1 -0.00013 0.00100 0.00062 -0.00019 0.00124
73 6D+2 0.00023 -0.00011 -0.00035 0.00031 -0.00013
74 6D-2 -0.00007 0.00034 -0.00014 -0.00010 0.00044
75 4 H 1S 0.01133 -0.00965 -0.05366 0.01434 -0.00994
76 2S 0.01607 -0.02404 -0.08080 0.02067 -0.02701
77 3S 0.00619 -0.00698 -0.02573 0.00825 -0.00788
78 4PX 0.00160 -0.00204 -0.00428 0.00203 -0.00238
79 4PY 0.00104 0.00004 0.00254 0.00139 -0.00008
80 4PZ -0.00003 0.00181 -0.00231 -0.00005 0.00235
81 5PX 0.00238 -0.00624 -0.00469 0.00306 -0.00762
82 5PY 0.00183 0.00163 0.00206 0.00244 0.00190
83 5PZ -0.00009 0.00416 -0.00629 -0.00011 0.00542
84 6D 0 -0.00019 0.00081 0.00052 -0.00024 0.00099
85 6D+1 0.00007 0.00054 -0.00134 0.00010 0.00072
86 6D-1 0.00012 -0.00007 0.00033 0.00016 -0.00011
87 6D+2 0.00071 -0.00097 -0.00099 0.00093 -0.00119
88 6D-2 0.00035 0.00041 0.00099 0.00048 0.00047
89 5 H 1S 0.00723 -0.00646 0.00473 0.00962 -0.00837
90 2S 0.01571 -0.00986 0.00924 0.02076 -0.01284
91 3S 0.00810 -0.00950 0.00790 0.01060 -0.01222
92 4PX 0.00017 -0.00013 -0.00010 0.00023 -0.00017
93 4PY -0.00086 0.00009 -0.00004 -0.00115 0.00014
94 4PZ -0.00091 0.00031 -0.00031 -0.00122 0.00042
95 5PX 0.00039 0.00002 -0.00032 0.00050 0.00001
96 5PY -0.00213 0.00174 -0.00093 -0.00285 0.00227
97 5PZ -0.00174 -0.00129 0.00065 -0.00233 -0.00163
98 6D 0 0.00060 -0.00014 0.00008 0.00081 -0.00018
99 6D+1 -0.00023 0.00007 0.00005 -0.00030 0.00009
100 6D-1 0.00026 -0.00010 0.00013 0.00034 -0.00014
101 6D+2 0.00027 -0.00021 0.00003 0.00036 -0.00027
102 6D-2 -0.00007 0.00004 0.00008 -0.00010 0.00005
103 6 H 1S 0.00400 0.00306 -0.00684 0.00574 0.00355
104 2S 0.00781 0.01089 -0.01700 0.01105 0.01343
105 3S 0.00594 0.00194 -0.00664 0.00805 0.00238
106 4PX -0.00052 -0.00042 0.00060 -0.00075 -0.00049
107 4PY -0.00105 -0.00002 0.00010 -0.00140 -0.00002
108 4PZ 0.00002 -0.00006 -0.00021 0.00003 -0.00009
109 5PX -0.00125 -0.00099 0.00011 -0.00173 -0.00117
110 5PY -0.00171 -0.00002 0.00096 -0.00229 -0.00003
111 5PZ 0.00027 -0.00004 -0.00041 0.00035 -0.00007
112 6D 0 -0.00005 -0.00008 -0.00004 -0.00008 -0.00009
113 6D+1 -0.00015 0.00000 0.00015 -0.00019 0.00001
114 6D-1 -0.00012 0.00004 0.00006 -0.00016 0.00005
115 6D+2 0.00045 0.00027 -0.00051 0.00062 0.00034
116 6D-2 0.00039 -0.00002 -0.00012 0.00052 -0.00003
11 12 13 14 15
11 7PX 0.07743
12 7PY 0.02895 0.03847
13 7PZ -0.05583 -0.03522 0.08339
14 8D 0 0.00085 0.00071 0.00175 0.00021
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96 5PY 0.00000 -0.00009 -0.00018 0.00001 -0.00002
97 5PZ 0.00009 0.00011 -0.00001 0.00014 -0.00003
98 6D 0 -0.00001 0.00000 0.00002 -0.00003 0.00001
99 6D+1 0.00000 0.00000 0.00001 0.00003 0.00000
100 6D-1 -0.00001 0.00001 0.00003 0.00000 0.00001
101 6D+2 0.00000 0.00001 0.00002 0.00000 0.00000
102 6D-2 0.00000 0.00000 -0.00001 -0.00001 0.00000
103 6 H 1S 0.00009 -0.00059 0.00034 0.00001 0.00002
104 2S -0.00007 -0.00138 0.00066 0.00020 0.00005
105 3S -0.00007 -0.00044 0.00038 0.00004 0.00003
106 4PX 0.00000 0.00006 -0.00006 -0.00001 -0.00001
107 4PY 0.00003 0.00001 -0.00005 0.00003 -0.00001
108 4PZ 0.00001 -0.00001 -0.00004 -0.00003 0.00000
109 5PX 0.00007 0.00007 -0.00013 0.00003 -0.00003
110 5PY 0.00001 0.00005 -0.00007 0.00003 -0.00001
111 5PZ 0.00002 -0.00004 -0.00009 -0.00009 -0.00001
112 6D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
113 6D+1 0.00000 0.00001 0.00001 0.00001 0.00000
114 6D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
115 6D+2 -0.00001 -0.00004 0.00004 0.00001 0.00000
116 6D-2 -0.00001 -0.00001 0.00001 -0.00001 0.00000
71 72 73 74 75
71 6D+1 0.00001
72 6D-1 0.00001 0.00002
73 6D+2 0.00000 -0.00001 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000
75 4 H 1S 0.00011 -0.00045 0.00021 0.00000 0.03750
76 2S 0.00004 -0.00085 0.00033 -0.00006 0.05562
77 3S 0.00002 -0.00030 0.00013 -0.00003 0.01609
78 4PX 0.00000 -0.00005 0.00002 0.00000 0.00371
79 4PY 0.00000 0.00001 0.00000 0.00000 -0.00120
80 4PZ 0.00003 0.00001 0.00000 0.00001 0.00082
81 5PX -0.00005 -0.00012 0.00003 -0.00002 0.00498
82 5PY 0.00002 0.00003 0.00000 0.00000 -0.00107
83 5PZ 0.00007 0.00001 0.00001 0.00002 0.00224
84 6D 0 0.00001 0.00001 0.00000 0.00000 -0.00055
85 6D+1 0.00001 0.00000 0.00000 0.00000 0.00055
86 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00014
87 6D+2 0.00000 -0.00002 0.00001 0.00000 0.00100
88 6D-2 0.00000 0.00001 0.00000 0.00000 -0.00057
89 5 H 1S -0.00005 -0.00007 -0.00007 0.00000 0.00001
90 2S -0.00007 -0.00009 -0.00010 0.00001 0.00013
91 3S -0.00010 -0.00007 -0.00003 -0.00002 0.00020
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00021
93 4PY 0.00000 0.00001 -0.00001 0.00000 -0.00014
94 4PZ 0.00000 0.00001 0.00000 0.00000 0.00009
95 5PX 0.00000 0.00001 -0.00001 0.00000 0.00059
96 5PY 0.00001 0.00003 -0.00002 0.00001 -0.00034
97 5PZ -0.00003 0.00000 0.00000 -0.00001 0.00001
98 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00002
99 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00013
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00003
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00009
102 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00005
103 6 H 1S 0.00013 -0.00003 0.00009 -0.00005 0.00433
104 2S 0.00029 -0.00001 0.00017 -0.00005 0.00868
105 3S 0.00009 -0.00003 0.00007 -0.00002 0.00474
106 4PX -0.00002 0.00001 -0.00001 0.00000 -0.00027
107 4PY 0.00000 0.00001 0.00000 0.00000 -0.00011
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00024
109 5PX -0.00003 0.00000 -0.00002 0.00001 -0.00007
110 5PY -0.00001 0.00001 -0.00001 0.00000 -0.00060
111 5PZ 0.00000 0.00001 -0.00001 0.00000 0.00062
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00004
113 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00017
114 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00004
115 6D+2 0.00001 0.00000 0.00001 0.00000 0.00023
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00010
76 77 78 79 80
76 2S 0.08601
77 3S 0.02574 0.00830
78 4PX 0.00554 0.00156 0.00039
79 4PY -0.00176 -0.00047 -0.00010 0.00008
80 4PZ 0.00100 0.00031 0.00005 -0.00004 0.00007
81 5PX 0.00800 0.00233 0.00056 -0.00013 -0.00002
82 5PY -0.00174 -0.00042 -0.00011 0.00009 0.00000
83 5PZ 0.00293 0.00094 0.00014 -0.00010 0.00018
84 6D 0 -0.00090 -0.00026 -0.00006 0.00002 0.00000
85 6D+1 0.00080 0.00026 0.00004 -0.00002 0.00003
86 6D-1 -0.00019 -0.00005 -0.00001 0.00001 -0.00001
87 6D+2 0.00162 0.00050 0.00011 -0.00002 0.00000
88 6D-2 -0.00088 -0.00024 -0.00005 0.00003 -0.00001
89 5 H 1S 0.00349 0.00111 0.00014 0.00027 -0.00022
90 2S 0.00477 0.00120 0.00029 0.00049 -0.00035
91 3S 0.00237 0.00040 0.00024 0.00024 -0.00029
92 4PX 0.00056 0.00019 0.00002 0.00001 0.00000
93 4PY -0.00007 -0.00009 -0.00002 -0.00001 0.00000
94 4PZ -0.00007 -0.00007 0.00000 -0.00003 0.00001
95 5PX 0.00138 0.00044 0.00006 0.00001 0.00001
96 5PY -0.00066 -0.00038 -0.00006 -0.00005 0.00004
97 5PZ 0.00020 0.00004 0.00001 -0.00003 -0.00003
98 6D 0 0.00005 0.00003 0.00001 0.00001 0.00000
99 6D+1 -0.00029 -0.00009 -0.00002 0.00000 0.00000
100 6D-1 0.00001 0.00003 0.00001 0.00001 0.00000
101 6D+2 0.00017 0.00007 0.00001 0.00000 0.00000
102 6D-2 -0.00005 -0.00002 0.00000 0.00000 0.00000
103 6 H 1S 0.00868 0.00474 0.00027 0.00011 0.00024
104 2S 0.01498 0.00781 0.00053 0.00008 0.00059
105 3S 0.00781 0.00337 0.00040 0.00004 0.00020
106 4PX -0.00053 -0.00040 -0.00001 -0.00002 -0.00002
107 4PY -0.00008 -0.00004 -0.00002 -0.00002 0.00000
108 4PZ 0.00059 0.00020 0.00002 0.00000 0.00000
109 5PX 0.00014 -0.00029 0.00001 -0.00004 -0.00003
110 5PY -0.00102 -0.00037 -0.00006 -0.00002 -0.00001
111 5PZ 0.00147 0.00049 0.00006 0.00001 0.00001
112 6D 0 0.00009 -0.00001 0.00001 0.00000 0.00000
113 6D+1 -0.00035 -0.00013 -0.00002 0.00000 0.00000
114 6D-1 -0.00005 -0.00002 0.00000 0.00000 0.00000
115 6D+2 0.00034 0.00019 0.00001 0.00000 0.00002
116 6D-2 0.00015 0.00004 0.00001 0.00000 0.00000
81 82 83 84 85
81 5PX 0.00099
82 5PY -0.00021 0.00016
83 5PZ 0.00000 -0.00001 0.00044
84 6D 0 -0.00012 0.00003 0.00001 0.00001
85 6D+1 0.00003 -0.00001 0.00008 0.00000 0.00002
86 6D-1 -0.00001 0.00001 -0.00002 0.00000 0.00000
87 6D+2 0.00018 -0.00002 0.00002 -0.00002 0.00001
88 6D-2 -0.00009 0.00005 -0.00002 0.00001 -0.00001
89 5 H 1S 0.00102 0.00009 -0.00035 -0.00008 -0.00005
90 2S 0.00163 0.00026 -0.00061 -0.00013 -0.00009
91 3S 0.00096 0.00009 -0.00064 -0.00010 -0.00010
92 4PX 0.00004 0.00002 0.00001 0.00000 0.00000
93 4PY -0.00001 -0.00003 0.00000 0.00000 0.00000
94 4PZ -0.00007 -0.00001 0.00002 0.00000 0.00000
95 5PX 0.00007 0.00005 0.00004 0.00000 0.00001
96 5PY -0.00013 -0.00007 0.00009 0.00001 0.00001
97 5PZ -0.00003 -0.00003 -0.00009 0.00000 -0.00001
98 6D 0 0.00003 0.00001 -0.00001 0.00000 0.00000
99 6D+1 -0.00003 -0.00001 0.00000 0.00000 0.00000
100 6D-1 0.00000 0.00001 -0.00001 0.00000 0.00000
101 6D+2 0.00002 0.00001 -0.00001 0.00000 0.00000
102 6D-2 -0.00001 0.00000 0.00000 0.00000 0.00000
103 6 H 1S 0.00007 0.00060 0.00062 0.00004 0.00017
104 2S -0.00014 0.00102 0.00147 0.00009 0.00035
105 3S 0.00029 0.00037 0.00049 -0.00001 0.00013
106 4PX 0.00001 -0.00006 -0.00006 -0.00001 -0.00002
107 4PY -0.00004 -0.00002 -0.00001 0.00000 0.00000
108 4PZ 0.00003 0.00001 0.00001 0.00000 0.00000
109 5PX 0.00010 -0.00012 -0.00007 -0.00002 -0.00002
110 5PY -0.00012 -0.00003 -0.00005 0.00001 -0.00001
111 5PZ 0.00007 0.00005 0.00004 0.00000 0.00001
112 6D 0 0.00002 -0.00001 0.00000 0.00000 0.00000
113 6D+1 -0.00002 -0.00001 -0.00001 0.00000 0.00000
114 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 0.00003 0.00004 0.00000 0.00001
116 6D-2 0.00003 0.00000 0.00001 0.00000 0.00000
86 87 88 89 90
86 6D-1 0.00000
87 6D+2 0.00000 0.00004
88 6D-2 0.00000 -0.00001 0.00002
89 5 H 1S 0.00000 0.00015 0.00006 0.03737
90 2S 0.00001 0.00024 0.00011 0.05569 0.08555
91 3S 0.00002 0.00016 0.00004 0.01831 0.02924
92 4PX 0.00000 0.00002 0.00000 0.00089 0.00117
93 4PY 0.00000 -0.00001 -0.00001 0.00149 0.00219
94 4PZ 0.00000 -0.00001 -0.00001 -0.00344 -0.00513
95 5PX 0.00000 0.00004 0.00001 0.00185 0.00244
96 5PY -0.00001 -0.00004 -0.00001 0.00193 0.00295
97 5PZ 0.00000 0.00001 -0.00001 -0.00442 -0.00701
98 6D 0 0.00000 0.00000 0.00000 0.00093 0.00148
99 6D+1 0.00000 -0.00001 0.00000 -0.00056 -0.00084
100 6D-1 0.00000 0.00000 0.00000 -0.00075 -0.00115
101 6D+2 0.00000 0.00001 0.00000 -0.00008 -0.00013
102 6D-2 0.00000 0.00000 0.00000 0.00018 0.00026
103 6 H 1S 0.00004 0.00023 0.00010 -0.00520 -0.01573
104 2S 0.00005 0.00034 0.00015 -0.01738 -0.03682
105 3S 0.00002 0.00019 0.00004 -0.00655 -0.01229
106 4PX 0.00000 -0.00001 -0.00001 0.00070 0.00186
107 4PY 0.00000 0.00000 0.00000 -0.00053 -0.00114
108 4PZ 0.00000 0.00002 0.00000 0.00078 0.00098
109 5PX -0.00001 0.00000 -0.00003 0.00307 0.00554
110 5PY 0.00000 -0.00003 0.00000 -0.00161 -0.00277
111 5PZ 0.00000 0.00004 0.00001 0.00150 0.00181
112 6D 0 0.00000 0.00000 0.00000 0.00043 0.00076
113 6D+1 0.00000 -0.00001 0.00000 -0.00012 -0.00008
114 6D-1 0.00000 0.00000 0.00000 -0.00002 -0.00007
115 6D+2 0.00000 0.00001 0.00000 -0.00045 -0.00084
116 6D-2 0.00000 0.00000 0.00000 0.00043 0.00079
91 92 93 94 95
91 3S 0.01117
92 4PX 0.00040 0.00007
93 4PY 0.00070 0.00004 0.00009
94 4PZ -0.00160 -0.00005 -0.00012 0.00035
95 5PX 0.00085 0.00016 0.00010 -0.00009 0.00040
96 5PY 0.00080 0.00002 0.00015 -0.00017 0.00005
97 5PZ -0.00211 0.00001 -0.00014 0.00050 0.00007
98 6D 0 0.00049 0.00000 0.00002 -0.00010 -0.00001
99 6D+1 -0.00030 -0.00003 -0.00003 0.00004 -0.00007
100 6D-1 -0.00037 -0.00001 -0.00004 0.00007 -0.00002
101 6D+2 -0.00002 0.00000 -0.00001 0.00001 0.00001
102 6D-2 0.00009 0.00001 0.00001 -0.00001 0.00002
103 6 H 1S -0.00804 0.00078 -0.00049 0.00059 0.00178
104 2S -0.01637 0.00092 -0.00116 0.00174 0.00218
105 3S -0.00476 0.00028 -0.00045 0.00069 0.00070
106 4PX 0.00097 -0.00005 0.00007 -0.00005 -0.00010
107 4PY -0.00045 0.00003 0.00000 0.00007 0.00008
108 4PZ 0.00033 0.00007 0.00004 -0.00004 0.00017
109 5PX 0.00231 0.00002 0.00021 -0.00023 0.00007
110 5PY -0.00100 -0.00001 -0.00004 0.00017 -0.00002
111 5PZ 0.00063 0.00017 0.00009 -0.00005 0.00042
112 6D 0 0.00030 0.00001 0.00003 -0.00003 0.00001
113 6D+1 -0.00003 -0.00003 -0.00001 0.00000 -0.00007
114 6D-1 -0.00003 0.00001 0.00000 0.00001 0.00001
115 6D+2 -0.00037 0.00000 -0.00004 0.00003 0.00000
116 6D-2 0.00030 0.00000 0.00001 -0.00005 -0.00001
96 97 98 99 100
96 5PY 0.00031
97 5PZ -0.00030 0.00089
98 6D 0 0.00004 -0.00017 0.00004
99 6D+1 -0.00002 0.00003 -0.00001 0.00001
100 6D-1 -0.00007 0.00010 -0.00002 0.00001 0.00002
101 6D+2 -0.00003 0.00002 0.00000 0.00000 0.00001
102 6D-2 0.00002 -0.00001 0.00000 0.00000 0.00000
103 6 H 1S -0.00170 0.00251 -0.00046 -0.00011 0.00045
104 2S -0.00301 0.00459 -0.00088 -0.00004 0.00085
105 3S -0.00112 0.00158 -0.00028 -0.00002 0.00030
106 4PX 0.00019 -0.00020 0.00004 0.00000 -0.00005
107 4PY -0.00003 0.00020 -0.00004 0.00000 0.00001
108 4PZ 0.00002 0.00003 -0.00001 -0.00003 -0.00001
109 5PX 0.00039 -0.00042 0.00008 -0.00005 -0.00012
110 5PY -0.00006 0.00030 -0.00007 0.00002 0.00003
111 5PZ 0.00001 0.00015 -0.00003 -0.00007 -0.00001
112 6D 0 0.00005 -0.00006 0.00001 -0.00001 -0.00001
113 6D+1 0.00002 -0.00005 0.00001 0.00001 0.00000
114 6D-1 0.00000 0.00002 0.00000 0.00000 0.00000
115 6D+2 -0.00008 0.00006 -0.00001 0.00000 0.00002
116 6D-2 0.00003 -0.00010 0.00002 0.00000 -0.00001
101 102 103 104 105
101 6D+2 0.00000
102 6D-2 0.00000 0.00000
103 6 H 1S 0.00021 0.00000 0.03750
104 2S 0.00033 -0.00006 0.05562 0.08601
105 3S 0.00013 -0.00003 0.01609 0.02574 0.00830
106 4PX -0.00002 0.00000 -0.00371 -0.00554 -0.00156
107 4PY 0.00000 0.00000 0.00120 0.00176 0.00047
108 4PZ 0.00000 0.00001 0.00082 0.00100 0.00031
109 5PX -0.00003 0.00002 -0.00498 -0.00800 -0.00233
110 5PY 0.00000 0.00000 0.00107 0.00174 0.00042
111 5PZ 0.00001 0.00002 0.00224 0.00293 0.00094
112 6D 0 0.00000 0.00000 -0.00055 -0.00090 -0.00026
113 6D+1 0.00000 0.00000 -0.00055 -0.00080 -0.00026
114 6D-1 0.00000 0.00000 0.00014 0.00019 0.00005
115 6D+2 0.00001 0.00000 0.00100 0.00162 0.00050
116 6D-2 0.00000 0.00000 -0.00057 -0.00088 -0.00024
106 107 108 109 110
106 4PX 0.00039
107 4PY -0.00010 0.00008
108 4PZ -0.00005 0.00004 0.00007
109 5PX 0.00056 -0.00013 0.00002 0.00099
110 5PY -0.00011 0.00009 0.00000 -0.00021 0.00016
111 5PZ -0.00014 0.00010 0.00018 0.00000 0.00001
112 6D 0 0.00006 -0.00002 0.00000 0.00012 -0.00003
113 6D+1 0.00004 -0.00002 -0.00003 0.00003 -0.00001
114 6D-1 -0.00001 0.00001 0.00001 -0.00001 0.00001
115 6D+2 -0.00011 0.00002 0.00000 -0.00018 0.00002
116 6D-2 0.00005 -0.00003 -0.00001 0.00009 -0.00005
111 112 113 114 115
111 5PZ 0.00044
112 6D 0 0.00001 0.00001
113 6D+1 -0.00008 0.00000 0.00002
114 6D-1 0.00002 0.00000 0.00000 0.00000
115 6D+2 0.00002 -0.00002 -0.00001 0.00000 0.00004
116 6D-2 -0.00002 0.00001 0.00001 0.00000 -0.00001
116
116 6D-2 0.00002
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 1.98913
2 2S -0.02103 0.46784
3 3S 0.01832 0.08914 0.03359
4 4S -0.01493 0.22120 0.03624 0.17495
5 5PX 0.00000 0.00000 0.00000 0.00000 0.16057
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.12248
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03201
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 N 1S 0.00000 -0.00006 0.00000 0.00045 0.00000
32 2S -0.00006 0.00207 0.00002 -0.00834 0.00000
33 3S 0.00000 0.00002 -0.00001 -0.00122 0.00000
34 4S 0.00045 -0.00834 -0.00122 -0.00694 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001
36 5PY 0.00000 0.00397 0.00015 0.00186 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.00016
39 6PY -0.00080 0.02361 0.00263 0.00876 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.00175
42 7PY -0.00088 0.01589 0.00224 0.00171 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00011 0.00001 0.00003 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00040 0.00003 0.00012 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00002
49 9D 0 -0.00006 0.00092 0.00016 0.00028 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 -0.00025 0.00352 0.00066 0.00121 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00072
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 -0.00001 0.00011 0.00002 0.00001 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00007
60 10F-3 -0.00001 0.00016 0.00003 0.00001 0.00000
61 3 H 1S -0.00030 0.01488 0.00143 0.01014 0.00054
62 2S -0.00202 0.02916 0.00407 0.02219 0.00167
63 3S -0.00003 -0.00143 -0.00029 0.00077 0.00019
64 4PX 0.00000 0.00001 0.00000 -0.00003 0.00011
65 4PY -0.00001 0.00021 0.00003 0.00003 0.00001
66 4PZ -0.00010 0.00208 0.00036 0.00072 0.00023
67 5PX 0.00001 -0.00019 -0.00006 -0.00037 0.00103
68 5PY -0.00010 0.00093 0.00017 0.00021 0.00011
69 5PZ -0.00058 0.00562 0.00121 0.00301 0.00080
70 6D 0 -0.00010 0.00028 0.00010 0.00007 0.00023
71 6D+1 0.00000 -0.00003 -0.00001 -0.00001 0.00010
72 6D-1 -0.00005 0.00013 0.00004 0.00002 0.00007
73 6D+2 0.00000 0.00001 0.00000 0.00000 0.00003
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
75 4 H 1S -0.00031 0.01580 0.00157 0.00629 0.00932
76 2S -0.00213 0.03226 0.00469 0.00779 0.01955
77 3S -0.00009 0.00014 0.00002 -0.00562 0.00210
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103 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
104 2S 0.00000 -0.00004 -0.00006 -0.00001 0.00000
105 3S 0.00000 -0.00004 -0.00009 0.00000 0.00000
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
109 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000
110 5PY 0.00000 0.00000 0.00001 0.00000 0.00000
111 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73 74 75
71 6D+1 0.00003
72 6D-1 0.00000 0.00004
73 6D+2 0.00000 0.00000 0.00001
74 6D-2 0.00000 0.00000 0.00000 0.00000
75 4 H 1S 0.00001 0.00000 0.00001 0.00000 0.07500
76 2S 0.00001 -0.00001 0.00003 0.00000 0.07857
77 3S 0.00000 0.00000 0.00000 0.00000 0.01202
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 5PX -0.00001 0.00000 0.00000 0.00000 0.00000
82 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
83 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
89 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
90 2S 0.00000 0.00000 0.00000 0.00000 0.00000
91 3S 0.00000 0.00000 0.00000 0.00000 0.00002
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
96 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
97 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
103 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
104 2S 0.00000 0.00000 0.00000 0.00000 0.00001
105 3S 0.00000 0.00000 0.00000 0.00000 0.00026
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
110 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
111 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 2S 0.17201
77 3S 0.04060 0.01659
78 4PX 0.00000 0.00000 0.00078
79 4PY 0.00000 0.00000 0.00000 0.00016
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00014
81 5PX 0.00000 0.00000 0.00069 0.00000 0.00000
82 5PY 0.00000 0.00000 0.00000 0.00012 0.00000
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00022
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
89 5 H 1S 0.00002 0.00010 0.00000 0.00000 0.00000
90 2S 0.00025 0.00033 0.00000 0.00000 0.00000
91 3S 0.00066 0.00026 0.00000 -0.00001 -0.00001
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000
94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 5PX -0.00004 -0.00004 0.00000 0.00000 0.00000
96 5PY -0.00006 -0.00009 0.00000 0.00000 0.00000
97 5PZ -0.00001 0.00000 0.00000 0.00000 0.00000
98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
103 6 H 1S 0.00001 0.00026 0.00000 0.00000 0.00000
104 2S 0.00034 0.00144 0.00000 0.00000 0.00000
105 3S 0.00144 0.00164 0.00001 0.00000 0.00000
106 4PX 0.00000 0.00001 0.00000 0.00000 0.00000
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
109 5PX 0.00000 0.00004 0.00000 0.00000 0.00000
110 5PY -0.00003 -0.00006 0.00000 0.00000 0.00000
111 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
81 82 83 84 85
81 5PX 0.00198
82 5PY 0.00000 0.00033
83 5PZ 0.00000 0.00000 0.00089
84 6D 0 0.00000 0.00000 0.00000 0.00003
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00003
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
89 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
90 2S 0.00005 -0.00002 -0.00003 0.00000 0.00000
91 3S 0.00008 -0.00002 -0.00009 0.00000 0.00000
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
96 5PY -0.00001 0.00001 0.00001 0.00000 0.00000
97 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
103 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
104 2S 0.00000 -0.00003 0.00000 0.00000 0.00000
105 3S 0.00004 -0.00006 0.00000 0.00000 0.00000
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
109 5PX 0.00000 -0.00001 0.00000 0.00000 0.00000
110 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
111 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 6D-1 0.00000
87 6D+2 0.00000 0.00008
88 6D-2 0.00000 0.00000 0.00003
89 5 H 1S 0.00000 0.00000 0.00000 0.07475
90 2S 0.00000 0.00000 0.00000 0.07867 0.17110
91 3S 0.00000 0.00000 0.00000 0.01368 0.04613
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
96 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
97 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
103 6 H 1S 0.00000 0.00000 0.00000 -0.00003 -0.00191
104 2S 0.00000 0.00000 0.00000 -0.00211 -0.01566
105 3S 0.00000 0.00000 0.00000 -0.00199 -0.00923
106 4PX 0.00000 0.00000 0.00000 -0.00001 -0.00021
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00001
108 4PZ 0.00000 0.00000 0.00000 0.00001 0.00010
109 5PX 0.00000 0.00000 0.00000 -0.00059 -0.00259
110 5PY 0.00000 0.00000 0.00000 0.00002 0.00009
111 5PZ 0.00000 0.00000 0.00000 0.00028 0.00081
112 6D 0 0.00000 0.00000 0.00000 0.00001 0.00003
113 6D+1 0.00000 0.00000 0.00000 0.00001 0.00001
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 0.00000 0.00000 -0.00001 -0.00007
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
91 92 93 94 95
91 3S 0.02233
92 4PX 0.00000 0.00014
93 4PY 0.00000 0.00000 0.00019
94 4PZ 0.00000 0.00000 0.00000 0.00070
95 5PX 0.00000 0.00020 0.00000 0.00000 0.00080
96 5PY 0.00000 0.00000 0.00018 0.00000 0.00000
97 5PZ 0.00000 0.00000 0.00000 0.00061 0.00000
98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
103 6 H 1S -0.00244 0.00001 0.00000 -0.00001 0.00034
104 2S -0.01229 0.00010 -0.00001 -0.00019 0.00102
105 3S -0.00585 0.00003 0.00000 -0.00007 0.00028
106 4PX -0.00010 0.00000 0.00000 0.00000 0.00001
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
108 4PZ 0.00003 0.00000 0.00000 0.00000 0.00003
109 5PX -0.00091 0.00000 0.00000 -0.00005 -0.00002
110 5PY 0.00003 0.00000 0.00000 0.00000 0.00000
111 5PZ 0.00024 0.00003 0.00000 0.00001 0.00024
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
96 97 98 99 100
96 5PY 0.00063
97 5PZ 0.00000 0.00179
98 6D 0 0.00000 0.00000 0.00007
99 6D+1 0.00000 0.00000 0.00000 0.00003
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00004
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
103 6 H 1S -0.00002 -0.00046 -0.00001 0.00001 0.00000
104 2S -0.00010 -0.00205 -0.00004 0.00001 -0.00001
105 3S -0.00003 -0.00060 0.00000 0.00000 0.00000
106 4PX 0.00000 -0.00004 0.00000 0.00000 0.00000
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
109 5PX -0.00002 -0.00024 -0.00001 -0.00001 0.00000
110 5PY -0.00002 0.00001 0.00000 0.00000 0.00000
111 5PZ 0.00000 -0.00004 0.00000 0.00001 0.00000
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
113 6D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
101 102 103 104 105
101 6D+2 0.00001
102 6D-2 0.00000 0.00000
103 6 H 1S 0.00001 0.00000 0.07500
104 2S 0.00003 0.00000 0.07857 0.17201
105 3S 0.00000 0.00000 0.01202 0.04060 0.01659
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
110 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
111 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
106 107 108 109 110
106 4PX 0.00078
107 4PY 0.00000 0.00016
108 4PZ 0.00000 0.00000 0.00014
109 5PX 0.00069 0.00000 0.00000 0.00198
110 5PY 0.00000 0.00012 0.00000 0.00000 0.00033
111 5PZ 0.00000 0.00000 0.00022 0.00000 0.00000
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
111 112 113 114 115
111 5PZ 0.00089
112 6D 0 0.00000 0.00003
113 6D+1 0.00000 0.00000 0.00003
114 6D-1 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00008
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
116
116 6D-2 0.00003
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.96319 0.98160 0.98160 0.00000
2 2S 0.90593 0.45296 0.45296 0.00000
3 3S 0.19706 0.09853 0.09853 0.00000
4 4S 0.44908 0.22454 0.22454 0.00000
5 5PX 0.35456 0.17728 0.17728 0.00000
6 5PY 0.25635 0.12818 0.12818 0.00000
7 5PZ 0.35927 0.17963 0.17963 0.00000
8 6PX 0.63780 0.31890 0.31890 0.00000
9 6PY 0.52206 0.26103 0.26103 0.00000
10 6PZ 0.64681 0.32340 0.32340 0.00000
11 7PX 0.37028 0.18514 0.18514 0.00000
12 7PY 0.20280 0.10140 0.10140 0.00000
13 7PZ 0.38481 0.19240 0.19240 0.00000
14 8D 0 0.00288 0.00144 0.00144 0.00000
15 8D+1 0.00023 0.00012 0.00012 0.00000
16 8D-1 0.00156 0.00078 0.00078 0.00000
17 8D+2 0.00348 0.00174 0.00174 0.00000
18 8D-2 0.00125 0.00063 0.00063 0.00000
19 9D 0 0.01041 0.00520 0.00520 0.00000
20 9D+1 0.00052 0.00026 0.00026 0.00000
21 9D-1 0.01056 0.00528 0.00528 0.00000
22 9D+2 0.01667 0.00833 0.00833 0.00000
23 9D-2 0.00756 0.00378 0.00378 0.00000
24 10F 0 0.00032 0.00016 0.00016 0.00000
25 10F+1 0.00031 0.00016 0.00016 0.00000
26 10F-1 0.00065 0.00033 0.00033 0.00000
27 10F+2 0.00044 0.00022 0.00022 0.00000
28 10F-2 0.00006 0.00003 0.00003 0.00000
29 10F+3 0.00047 0.00024 0.00024 0.00000
30 10F-3 0.00086 0.00043 0.00043 0.00000
31 2 N 1S 1.96319 0.98160 0.98160 0.00000
32 2S 0.90593 0.45296 0.45296 0.00000
33 3S 0.19706 0.09853 0.09853 0.00000
34 4S 0.44908 0.22454 0.22454 0.00000
35 5PX 0.35456 0.17728 0.17728 0.00000
36 5PY 0.25635 0.12818 0.12818 0.00000
37 5PZ 0.35927 0.17963 0.17963 0.00000
38 6PX 0.63780 0.31890 0.31890 0.00000
39 6PY 0.52206 0.26103 0.26103 0.00000
40 6PZ 0.64681 0.32340 0.32340 0.00000
41 7PX 0.37028 0.18514 0.18514 0.00000
42 7PY 0.20280 0.10140 0.10140 0.00000
43 7PZ 0.38481 0.19240 0.19240 0.00000
44 8D 0 0.00288 0.00144 0.00144 0.00000
45 8D+1 0.00023 0.00012 0.00012 0.00000
46 8D-1 0.00156 0.00078 0.00078 0.00000
47 8D+2 0.00348 0.00174 0.00174 0.00000
48 8D-2 0.00125 0.00063 0.00063 0.00000
49 9D 0 0.01041 0.00520 0.00520 0.00000
50 9D+1 0.00052 0.00026 0.00026 0.00000
51 9D-1 0.01056 0.00528 0.00528 0.00000
52 9D+2 0.01667 0.00833 0.00833 0.00000
53 9D-2 0.00756 0.00378 0.00378 0.00000
54 10F 0 0.00032 0.00016 0.00016 0.00000
55 10F+1 0.00031 0.00016 0.00016 0.00000
56 10F-1 0.00065 0.00033 0.00033 0.00000
57 10F+2 0.00044 0.00022 0.00022 0.00000
58 10F-2 0.00006 0.00003 0.00003 0.00000
59 10F+3 0.00047 0.00024 0.00024 0.00000
60 10F-3 0.00086 0.00043 0.00043 0.00000
61 3 H 1S 0.26603 0.13301 0.13301 0.00000
62 2S 0.45679 0.22839 0.22839 0.00000
63 3S 0.07071 0.03536 0.03536 0.00000
64 4PX 0.00271 0.00135 0.00135 0.00000
65 4PY 0.00293 0.00146 0.00146 0.00000
66 4PZ 0.00896 0.00448 0.00448 0.00000
67 5PX 0.01488 0.00744 0.00744 0.00000
68 5PY 0.01125 0.00562 0.00562 0.00000
69 5PZ 0.01565 0.00783 0.00783 0.00000
70 6D 0 0.00194 0.00097 0.00097 0.00000
71 6D+1 0.00100 0.00050 0.00050 0.00000
72 6D-1 0.00121 0.00060 0.00060 0.00000
73 6D+2 0.00035 0.00018 0.00018 0.00000
74 6D-2 0.00020 0.00010 0.00010 0.00000
75 4 H 1S 0.26635 0.13317 0.13317 0.00000
76 2S 0.44950 0.22475 0.22475 0.00000
77 3S 0.06336 0.03168 0.03168 0.00000
78 4PX 0.00980 0.00490 0.00490 0.00000
79 4PY 0.00249 0.00125 0.00125 0.00000
80 4PZ 0.00282 0.00141 0.00141 0.00000
81 5PX 0.01468 0.00734 0.00734 0.00000
82 5PY 0.00806 0.00403 0.00403 0.00000
83 5PZ 0.01525 0.00763 0.00763 0.00000
84 6D 0 0.00076 0.00038 0.00038 0.00000
85 6D+1 0.00119 0.00059 0.00059 0.00000
86 6D-1 0.00014 0.00007 0.00007 0.00000
87 6D+2 0.00158 0.00079 0.00079 0.00000
88 6D-2 0.00116 0.00058 0.00058 0.00000
89 5 H 1S 0.26603 0.13301 0.13301 0.00000
90 2S 0.45679 0.22839 0.22839 0.00000
91 3S 0.07071 0.03536 0.03536 0.00000
92 4PX 0.00271 0.00135 0.00135 0.00000
93 4PY 0.00293 0.00146 0.00146 0.00000
94 4PZ 0.00896 0.00448 0.00448 0.00000
95 5PX 0.01488 0.00744 0.00744 0.00000
96 5PY 0.01125 0.00562 0.00562 0.00000
97 5PZ 0.01565 0.00783 0.00783 0.00000
98 6D 0 0.00194 0.00097 0.00097 0.00000
99 6D+1 0.00100 0.00050 0.00050 0.00000
100 6D-1 0.00121 0.00060 0.00060 0.00000
101 6D+2 0.00035 0.00018 0.00018 0.00000
102 6D-2 0.00020 0.00010 0.00010 0.00000
103 6 H 1S 0.26635 0.13317 0.13317 0.00000
104 2S 0.44950 0.22475 0.22475 0.00000
105 3S 0.06336 0.03168 0.03168 0.00000
106 4PX 0.00980 0.00490 0.00490 0.00000
107 4PY 0.00249 0.00125 0.00125 0.00000
108 4PZ 0.00282 0.00141 0.00141 0.00000
109 5PX 0.01468 0.00734 0.00734 0.00000
110 5PY 0.00806 0.00403 0.00403 0.00000
111 5PZ 0.01525 0.00763 0.00763 0.00000
112 6D 0 0.00076 0.00038 0.00038 0.00000
113 6D+1 0.00119 0.00059 0.00059 0.00000
114 6D-1 0.00014 0.00007 0.00007 0.00000
115 6D+2 0.00158 0.00079 0.00079 0.00000
116 6D-2 0.00116 0.00058 0.00058 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 N 6.362063 0.228177 0.415728 0.398723 -0.051937 -0.044516
2 N 0.228177 6.362063 -0.051937 -0.044516 0.415728 0.398723
3 H 0.415728 -0.051937 0.551514 -0.056186 -0.005839 0.001332
4 H 0.398723 -0.044516 -0.056186 0.532497 0.001332 0.005302
5 H -0.051937 0.415728 -0.005839 0.001332 0.551514 -0.056186
6 H -0.044516 0.398723 0.001332 0.005302 -0.056186 0.532497
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 N -0.308237 0.000000
2 N -0.308237 0.000000
3 H 0.145389 0.000000
4 H 0.162848 0.000000
5 H 0.145389 0.000000
6 H 0.162848 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 N 0.000000 0.000000
2 N 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 82.6198
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 2.0930 Tot= 2.0930
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -12.0897 YY= -12.9690 ZZ= -12.8841
XY= -2.6274 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.5579 YY= -0.3215 ZZ= -0.2365
XY= -2.6274 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 3.0764 XYY= 0.0000
XXY= 0.0000 XXZ= -0.2617 XZZ= 0.0000 YZZ= 0.0000
YYZ= 3.5044 XYZ= 2.1735
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -16.2414 YYYY= -61.9219 ZZZZ= -17.4429 XXXY= -1.0888
XXXZ= 0.0000 YYYX= -1.2687 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -12.1958 XXZZ= -6.0323 YYZZ= -12.6999
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7880
N-N= 4.147300574520D+01 E-N=-3.441504109333D+02 KE= 1.110397257508D+02
Symmetry A KE= 5.704095305343D+01
Symmetry B KE= 5.399877269740D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -15.565843 22.119124
2 O -15.565393 22.122249
3 O -1.249915 1.831079
4 O -1.005717 1.858209
5 O -0.670098 1.328964
6 O -0.662051 1.309696
7 O -0.599060 1.549750
8 O -0.413237 1.709232
9 O -0.409959 1.691560
10 V 0.139475 0.490921
11 V 0.169788 0.554907
12 V 0.212890 0.509366
13 V 0.214426 0.485247
14 V 0.399542 1.604096
15 V 0.493583 0.757002
16 V 0.542381 0.909955
17 V 0.560321 1.189478
18 V 0.589226 0.970370
19 V 0.614642 1.818424
20 V 0.621445 1.522890
21 V 0.661895 1.444980
22 V 0.723204 1.501716
23 V 0.723932 1.575265
24 V 0.752853 1.845436
25 V 0.776036 1.279961
26 V 0.781058 1.233824
27 V 0.831611 1.268829
28 V 0.912382 1.535203
29 V 1.099744 1.377196
30 V 1.155054 1.438943
31 V 1.155120 1.376630
32 V 1.177176 1.518765
33 V 1.306242 1.645005
34 V 1.352377 1.745631
35 V 1.407547 1.884606
36 V 1.485474 2.053821
37 V 1.519072 2.058602
38 V 1.524136 2.276077
39 V 1.635504 2.488568
40 V 1.645210 2.383615
41 V 1.721353 2.358507
42 V 1.780383 2.855796
43 V 1.827359 2.501074
44 V 1.874244 2.494409
45 V 1.952093 2.737869
46 V 1.956083 2.894728
47 V 2.124150 2.803450
48 V 2.131752 2.725876
49 V 2.520721 3.916796
50 V 2.692142 3.874531
51 V 2.848678 3.816107
52 V 2.964980 4.168779
53 V 3.261369 5.745687
54 V 3.386829 4.283730
55 V 3.391092 4.841246
56 V 3.442947 4.273964
57 V 3.469055 4.374847
58 V 3.520319 5.266825
59 V 3.537948 4.356498
60 V 3.546001 4.874499
61 V 3.576774 4.652546
62 V 3.624769 5.100260
63 V 3.655261 4.630404
64 V 3.728729 5.432550
65 V 3.746044 4.483955
66 V 3.791343 4.390887
67 V 3.840600 5.867767
68 V 3.845318 5.719769
69 V 3.853582 4.874200
70 V 3.893928 4.735363
71 V 3.975113 4.554808
72 V 4.040032 4.858754
73 V 4.069536 5.020848
74 V 4.132805 4.952061
75 V 4.163498 4.815942
76 V 4.174733 4.780104
77 V 4.212566 5.139981
78 V 4.258530 5.111748
79 V 4.276140 5.027046
80 V 4.330182 5.242423
81 V 4.426600 5.148512
82 V 4.494718 5.245517
83 V 4.500648 5.224552
84 V 4.559788 5.252251
85 V 4.564165 5.828375
86 V 4.647586 6.523024
87 V 4.669152 6.344093
88 V 4.697598 5.625767
89 V 4.900282 5.875345
90 V 4.964865 6.461713
91 V 5.127290 6.528112
92 V 5.192389 6.530922
93 V 5.201548 6.898073
94 V 5.351759 7.346560
95 V 5.481840 7.311483
96 V 5.524743 7.906079
97 V 5.597009 7.159652
98 V 5.605622 7.370958
99 V 5.833313 7.114230
100 V 5.911496 7.217780
101 V 5.952017 7.497365
102 V 5.994220 7.702908
103 V 5.994623 7.186042
104 V 6.197596 7.364596
105 V 6.210745 7.195758
106 V 6.230082 7.292290
107 V 6.240859 7.440294
108 V 6.333646 7.688552
109 V 6.429402 8.085810
110 V 6.510625 7.459708
111 V 6.617232 7.745092
112 V 7.058566 9.259047
113 V 7.167573 8.844866
114 V 7.317113 8.946366
115 V 12.043372 27.824348
116 V 13.147501 31.313768
Total kinetic energy from orbitals= 1.110397257508D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 N(14) 0.00000 0.00000 0.00000 0.00000
2 N(14) 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
5 H(1) 0.00000 0.00000 0.00000 0.00000
6 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
5 Atom 0.000000 0.000000 0.000000
6 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
5 Atom 0.000000 0.000000 0.000000
6 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 N(14) 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 N(14) 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
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
5 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
6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 20:05:37 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\H4N2\LOOS\27-Mar-2019\0\
\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0,
1\N\N,1,1.43687706\H,1,1.01893091,2,111.61361711\H,1,1.01495037,2,106.
79854321,3,106.64730213,1\H,2,1.01893091,1,111.61361711,3,27.6651151,0
\H,2,1.01495037,1,106.79854321,5,106.64730213,1\\Version=ES64L-G09RevD
.01\State=1-A\HF=-111.2236092\MP2=-111.6926273\MP3=-111.7089907\PUHF=-
111.2236092\PMP2-0=-111.6926273\MP4SDQ=-111.711267\CCSD=-111.7108732\C
CSD(T)=-111.7276888\RMSD=8.846e-09\PG=C02 [X(H4N2)]\\@
WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE,
BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER.
-- LEO BURNETT (AD AGENCY HEAD)
Job cpu time: 0 days 0 hours 4 minutes 25.5 seconds.
File lengths (MBytes): RWF= 492 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 20:05:37 2019.
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