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

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Entering Gaussian System, Link 0=g09
Input=H2O2.inp
Output=H2O2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-104923.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 104924.
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
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Apr 4 18:54:04 2019, MaxMem= 13421772800 cpu: 1.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
O 1 AA
H 1 AH4 2 H4AA
H 2 AH4 1 H4AA 3 H4AAH8 0
Variables:
AA 1.44583
AH4 0.96725
H4AA 100.44937
H4AAH8 112.3368
NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4
IAtWgt= 16 16 1 1
AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250
NucSpn= 0 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460
AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000
Leave Link 101 at Thu Apr 4 18:54:05 2019, MaxMem= 13421772800 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.445828
3 1 0 0.951208 0.000000 -0.175427
4 1 0 -0.361507 0.879834 1.621254
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 O 0.000000
2 O 1.445828 0.000000
3 H 0.967249 1.879697 0.000000
4 H 1.879697 0.967249 2.392779 0.000000
Stoichiometry H2O2
Framework group C2[X(H2O2)]
Deg. of freedom 4
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.722914 -0.058843
2 8 0 0.000000 -0.722914 -0.058843
3 1 0 0.790147 0.898341 0.470745
4 1 0 -0.790147 -0.898341 0.470745
---------------------------------------------------------------------
Rotational constants (GHZ): 302.3931524 26.6052275 25.7805318
Leave Link 202 at Thu Apr 4 18:54:05 2019, MaxMem= 13421772800 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 4 primitive shells out of 64 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.366109326451 -0.111197460254
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 1.366109326451 -0.111197460254
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.366109326451 -0.111197460254
0.3023000000D+00 0.1000000000D+01
Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.366109326451 -0.111197460254
0.7896000000D-01 0.1000000000D+01
Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 1.366109326451 -0.111197460254
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 1.366109326451 -0.111197460254
0.2753000000D+00 0.1000000000D+01
Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 1.366109326451 -0.111197460254
0.6856000000D-01 0.1000000000D+01
Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 1.366109326451 -0.111197460254
0.1185000000D+01 0.1000000000D+01
Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 1.366109326451 -0.111197460254
0.3320000000D+00 0.1000000000D+01
Atom O2 Shell 10 S 7 bf 24 - 24 0.000000000000 -1.366109326451 -0.111197460254
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O2 Shell 11 S 7 bf 25 - 25 0.000000000000 -1.366109326451 -0.111197460254
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O2 Shell 12 S 1 bf 26 - 26 0.000000000000 -1.366109326451 -0.111197460254
0.3023000000D+00 0.1000000000D+01
Atom O2 Shell 13 S 1 bf 27 - 27 0.000000000000 -1.366109326451 -0.111197460254
0.7896000000D-01 0.1000000000D+01
Atom O2 Shell 14 P 3 bf 28 - 30 0.000000000000 -1.366109326451 -0.111197460254
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O2 Shell 15 P 1 bf 31 - 33 0.000000000000 -1.366109326451 -0.111197460254
0.2753000000D+00 0.1000000000D+01
Atom O2 Shell 16 P 1 bf 34 - 36 0.000000000000 -1.366109326451 -0.111197460254
0.6856000000D-01 0.1000000000D+01
Atom O2 Shell 17 D 1 bf 37 - 41 0.000000000000 -1.366109326451 -0.111197460254
0.1185000000D+01 0.1000000000D+01
Atom O2 Shell 18 D 1 bf 42 - 46 0.000000000000 -1.366109326451 -0.111197460254
0.3320000000D+00 0.1000000000D+01
Atom H3 Shell 19 S 3 bf 47 - 47 1.493160871794 1.697617594760 0.889579682035
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 20 S 1 bf 48 - 48 1.493160871794 1.697617594760 0.889579682035
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 21 S 1 bf 49 - 49 1.493160871794 1.697617594760 0.889579682035
0.2974000000D-01 0.1000000000D+01
Atom H3 Shell 22 P 1 bf 50 - 52 1.493160871794 1.697617594760 0.889579682035
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 23 P 1 bf 53 - 55 1.493160871794 1.697617594760 0.889579682035
0.1410000000D+00 0.1000000000D+01
Atom H4 Shell 24 S 3 bf 56 - 56 -1.493160871794 -1.697617594760 0.889579682035
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 25 S 1 bf 57 - 57 -1.493160871794 -1.697617594760 0.889579682035
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 26 S 1 bf 58 - 58 -1.493160871794 -1.697617594760 0.889579682035
0.2974000000D-01 0.1000000000D+01
Atom H4 Shell 27 P 1 bf 59 - 61 -1.493160871794 -1.697617594760 0.889579682035
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 28 P 1 bf 62 - 64 -1.493160871794 -1.697617594760 0.889579682035
0.1410000000D+00 0.1000000000D+01
There are 34 symmetry adapted cartesian basis functions of A symmetry.
There are 34 symmetry adapted cartesian basis functions of B symmetry.
There are 32 symmetry adapted basis functions of A symmetry.
There are 32 symmetry adapted basis functions of B symmetry.
64 basis functions, 108 primitive gaussians, 68 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 36.9032276141 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Thu Apr 4 18:54:05 2019, MaxMem= 13421772800 cpu: 1.0
(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= 64 RedAO= T EigKep= 8.30D-04 NBF= 32 32
NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 32 32
Leave Link 302 at Thu Apr 4 18:54:05 2019, MaxMem= 13421772800 cpu: 3.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 18:54:05 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -150.889754749242
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B)
Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
(A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B)
(B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A)
(B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A)
(B) (B) (B) (A) (B) (A) (B)
The electronic state of the initial guess is 1-A.
Leave Link 401 at Thu Apr 4 18:54:05 2019, MaxMem= 13421772800 cpu: 4.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3288018.
IVT= 34658 IEndB= 34658 NGot= 13421772800 MDV= 13419567743
LenX= 13419567743 LenY= 13419562678
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -150.759065213772
DIIS: error= 2.86D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -150.759065213772 IErMin= 1 ErrMin= 2.86D-02
ErrMax= 2.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-02 BMatP= 8.71D-02
IDIUse=3 WtCom= 7.14D-01 WtEn= 2.86D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.515 Goal= None Shift= 0.000
GapD= 0.515 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=3.25D-03 MaxDP=5.52D-02 OVMax= 5.74D-02
Cycle 2 Pass 1 IDiag 1:
E= -150.795173456843 Delta-E= -0.036108243071 Rises=F Damp=F
DIIS: error= 1.14D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -150.795173456843 IErMin= 2 ErrMin= 1.14D-02
ErrMax= 1.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-03 BMatP= 8.71D-02
IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01
Coeff-Com: 0.170D+00 0.830D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.150D+00 0.850D+00
Gap= 0.544 Goal= None Shift= 0.000
RMSDP=1.28D-03 MaxDP=2.06D-02 DE=-3.61D-02 OVMax= 2.25D-02
Cycle 3 Pass 1 IDiag 1:
E= -150.801227782547 Delta-E= -0.006054325704 Rises=F Damp=F
DIIS: error= 2.40D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -150.801227782547 IErMin= 3 ErrMin= 2.40D-03
ErrMax= 2.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-04 BMatP= 9.27D-03
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02
Coeff-Com: -0.230D-01 0.191D+00 0.832D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.225D-01 0.187D+00 0.836D+00
Gap= 0.525 Goal= None Shift= 0.000
RMSDP=2.84D-04 MaxDP=4.99D-03 DE=-6.05D-03 OVMax= 6.39D-03
Cycle 4 Pass 1 IDiag 1:
E= -150.801844094069 Delta-E= -0.000616311522 Rises=F Damp=F
DIIS: error= 3.94D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -150.801844094069 IErMin= 4 ErrMin= 3.94D-04
ErrMax= 3.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-06 BMatP= 8.07D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03
Coeff-Com: -0.254D-02-0.246D-01-0.376D-01 0.106D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.253D-02-0.245D-01-0.375D-01 0.106D+01
Gap= 0.526 Goal= None Shift= 0.000
RMSDP=6.22D-05 MaxDP=5.82D-04 DE=-6.16D-04 OVMax= 1.25D-03
Cycle 5 Pass 1 IDiag 1:
E= -150.801860937796 Delta-E= -0.000016843727 Rises=F Damp=F
DIIS: error= 1.08D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -150.801860937796 IErMin= 5 ErrMin= 1.08D-04
ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-07 BMatP= 9.37D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03
Coeff-Com: 0.175D-02-0.805D-02-0.474D-01-0.174D+00 0.123D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.175D-02-0.804D-02-0.474D-01-0.174D+00 0.123D+01
Gap= 0.526 Goal= None Shift= 0.000
RMSDP=2.89D-05 MaxDP=3.11D-04 DE=-1.68D-05 OVMax= 6.09D-04
Cycle 6 Pass 1 IDiag 1:
E= -150.801863204524 Delta-E= -0.000002266728 Rises=F Damp=F
DIIS: error= 2.18D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -150.801863204524 IErMin= 6 ErrMin= 2.18D-05
ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-08 BMatP= 8.49D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.458D-03 0.351D-02 0.189D-01 0.202D-01-0.473D+00 0.143D+01
Coeff: -0.458D-03 0.351D-02 0.189D-01 0.202D-01-0.473D+00 0.143D+01
Gap= 0.526 Goal= None Shift= 0.000
RMSDP=8.97D-06 MaxDP=8.98D-05 DE=-2.27D-06 OVMax= 2.07D-04
Cycle 7 Pass 1 IDiag 1:
E= -150.801863345916 Delta-E= -0.000000141392 Rises=F Damp=F
DIIS: error= 3.93D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -150.801863345916 IErMin= 7 ErrMin= 3.93D-06
ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 4.42D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.151D-03-0.126D-02-0.699D-02-0.653D-02 0.181D+00-0.620D+00
Coeff-Com: 0.145D+01
Coeff: 0.151D-03-0.126D-02-0.699D-02-0.653D-02 0.181D+00-0.620D+00
Coeff: 0.145D+01
Gap= 0.526 Goal= None Shift= 0.000
RMSDP=1.58D-06 MaxDP=1.77D-05 DE=-1.41D-07 OVMax= 5.16D-05
Cycle 8 Pass 1 IDiag 1:
E= -150.801863351836 Delta-E= -0.000000005920 Rises=F Damp=F
DIIS: error= 1.56D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -150.801863351836 IErMin= 8 ErrMin= 1.56D-06
ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 1.48D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.360D-04 0.345D-03 0.190D-02 0.381D-03-0.468D-01 0.187D+00
Coeff-Com: -0.768D+00 0.163D+01
Coeff: -0.360D-04 0.345D-03 0.190D-02 0.381D-03-0.468D-01 0.187D+00
Coeff: -0.768D+00 0.163D+01
Gap= 0.526 Goal= None Shift= 0.000
RMSDP=7.07D-07 MaxDP=1.01D-05 DE=-5.92D-09 OVMax= 2.97D-05
Cycle 9 Pass 1 IDiag 1:
E= -150.801863352932 Delta-E= -0.000000001097 Rises=F Damp=F
DIIS: error= 6.04D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -150.801863352932 IErMin= 9 ErrMin= 6.04D-07
ErrMax= 6.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 2.12D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.240D-05-0.664D-05-0.195D-04 0.110D-02-0.260D-02-0.708D-02
Coeff-Com: 0.206D+00-0.880D+00 0.168D+01
Coeff: -0.240D-05-0.664D-05-0.195D-04 0.110D-02-0.260D-02-0.708D-02
Coeff: 0.206D+00-0.880D+00 0.168D+01
Gap= 0.526 Goal= None Shift= 0.000
RMSDP=2.93D-07 MaxDP=4.11D-06 DE=-1.10D-09 OVMax= 1.32D-05
Cycle 10 Pass 1 IDiag 1:
E= -150.801863353080 Delta-E= -0.000000000148 Rises=F Damp=F
DIIS: error= 1.28D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -150.801863353080 IErMin=10 ErrMin= 1.28D-07
ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 2.68D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.373D-05-0.292D-04-0.155D-03-0.231D-03 0.419D-02-0.120D-01
Coeff-Com: -0.921D-02 0.159D+00-0.562D+00 0.142D+01
Coeff: 0.373D-05-0.292D-04-0.155D-03-0.231D-03 0.419D-02-0.120D-01
Coeff: -0.921D-02 0.159D+00-0.562D+00 0.142D+01
Gap= 0.526 Goal= None Shift= 0.000
RMSDP=6.36D-08 MaxDP=7.42D-07 DE=-1.48D-10 OVMax= 2.60D-06
Cycle 11 Pass 1 IDiag 1:
E= -150.801863353085 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 1.12D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -150.801863353085 IErMin=11 ErrMin= 1.12D-08
ErrMax= 1.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-14 BMatP= 1.19D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.112D-05 0.928D-05 0.498D-04 0.504D-04-0.129D-02 0.401D-02
Coeff-Com: -0.208D-02-0.286D-01 0.135D+00-0.430D+00 0.132D+01
Coeff: -0.112D-05 0.928D-05 0.498D-04 0.504D-04-0.129D-02 0.401D-02
Coeff: -0.208D-02-0.286D-01 0.135D+00-0.430D+00 0.132D+01
Gap= 0.526 Goal= None Shift= 0.000
RMSDP=4.67D-09 MaxDP=3.75D-08 DE=-4.86D-12 OVMax= 1.00D-07
SCF Done: E(ROHF) = -150.801863353 A.U. after 11 cycles
NFock= 11 Conv=0.47D-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= 1.505505075469D+02 PE=-4.318877697451D+02 EE= 9.363217123110D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 18:54:06 2019, MaxMem= 13421772800 cpu: 12.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 7.08D-05
Largest core mixing into a valence orbital is 2.42D-05
Largest valence mixing into a core orbital is 7.08D-05
Largest core mixing into a valence orbital is 2.42D-05
Range of M.O.s used for correlation: 3 64
NBasis= 64 NAE= 9 NBE= 9 NFC= 2 NFV= 0
NROrb= 62 NOA= 7 NOB= 7 NVA= 55 NVB= 55
**** Warning!!: The largest alpha MO coefficient is 0.12465456D+02
**** Warning!!: The largest beta MO coefficient is 0.12465456D+02
Singles contribution to E2= -0.1031695472D-14
Leave Link 801 at Thu Apr 4 18:54:06 2019, MaxMem= 13421772800 cpu: 4.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 13421522924
LASXX= 379789 LTotXX= 379789 LenRXX= 783130
LTotAB= 403341 MaxLAS= 555520 LenRXY= 0
NonZer= 1162919 LenScr= 2162688 LnRSAI= 555520
LnScr1= 1441792 LExtra= 0 Total= 4943130
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 7 LenV= 13421522924
LASXX= 379789 LTotXX= 379789 LenRXX= 697841
LTotAB= 318052 MaxLAS= 555520 LenRXY= 0
NonZer= 1077630 LenScr= 2162688 LnRSAI= 555520
LnScr1= 1441792 LExtra= 0 Total= 4857841
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1521910873D-01 E2= -0.5378840144D-01
alpha-beta T2 = 0.8675090958D-01 E2= -0.3082856206D+00
beta-beta T2 = 0.1521910873D-01 E2= -0.5378840144D-01
ANorm= 0.1056971677D+01
E2 = -0.4158624235D+00 EUMP2 = -0.15121772577658D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.15080186335D+03 E(PMP2)= -0.15121772578D+03
Leave Link 804 at Thu Apr 4 18:54:06 2019, MaxMem= 13421772800 cpu: 8.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3254722.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
MP4(R+Q)= 0.12663253D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 8.9089546D-02 conv= 1.00D-05.
RLE energy= -0.4086929894
E3= -0.53680498D-02 EROMP3= -0.15122309383D+03
E4(SDQ)= -0.71268543D-02 ROMP4(SDQ)= -0.15123022068D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.40856722 E(Corr)= -151.21043057
NORM(A)= 0.10545865D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.8506677D-01 conv= 1.00D-05.
RLE energy= -0.4097820090
DE(Corr)= -0.41365375 E(CORR)= -151.21551710 Delta=-5.09D-03
NORM(A)= 0.10547083D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.9429526D-01 conv= 1.00D-05.
RLE energy= -0.4185814809
DE(Corr)= -0.41615264 E(CORR)= -151.21801599 Delta=-2.50D-03
NORM(A)= 0.10583933D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.3253958D-01 conv= 1.00D-05.
RLE energy= -0.4309287007
DE(Corr)= -0.42091436 E(CORR)= -151.22277771 Delta=-4.76D-03
NORM(A)= 0.10677009D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 8.4477082D-02 conv= 1.00D-05.
RLE energy= -0.4276498474
DE(Corr)= -0.43029319 E(CORR)= -151.23215654 Delta=-9.38D-03
NORM(A)= 0.10650172D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.0787554D-02 conv= 1.00D-05.
RLE energy= -0.4279504998
DE(Corr)= -0.42766256 E(CORR)= -151.22952592 Delta= 2.63D-03
NORM(A)= 0.10653525D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.7663594D-03 conv= 1.00D-05.
RLE energy= -0.4279424753
DE(Corr)= -0.42794790 E(CORR)= -151.22981126 Delta=-2.85D-04
NORM(A)= 0.10653628D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 8.7570565D-04 conv= 1.00D-05.
RLE energy= -0.4279490684
DE(Corr)= -0.42795140 E(CORR)= -151.22981475 Delta=-3.50D-06
NORM(A)= 0.10653646D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.8447903D-04 conv= 1.00D-05.
RLE energy= -0.4279476542
DE(Corr)= -0.42794583 E(CORR)= -151.22980919 Delta= 5.57D-06
NORM(A)= 0.10653658D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.6609052D-04 conv= 1.00D-05.
RLE energy= -0.4279471093
DE(Corr)= -0.42794760 E(CORR)= -151.22981095 Delta=-1.76D-06
NORM(A)= 0.10653656D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 9.5092472D-05 conv= 1.00D-05.
RLE energy= -0.4279475811
DE(Corr)= -0.42794723 E(CORR)= -151.22981059 Delta= 3.63D-07
NORM(A)= 0.10653661D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.9458658D-05 conv= 1.00D-05.
RLE energy= -0.4279475034
DE(Corr)= -0.42794751 E(CORR)= -151.22981086 Delta=-2.77D-07
NORM(A)= 0.10653662D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.3571959D-05 conv= 1.00D-05.
RLE energy= -0.4279476592
DE(Corr)= -0.42794759 E(CORR)= -151.22981094 Delta=-7.67D-08
NORM(A)= 0.10653664D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.1364996D-05 conv= 1.00D-05.
RLE energy= -0.4279476478
DE(Corr)= -0.42794764 E(CORR)= -151.22981099 Delta=-4.92D-08
NORM(A)= 0.10653665D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.9986102D-06 conv= 1.00D-05.
RLE energy= -0.4279476691
DE(Corr)= -0.42794766 E(CORR)= -151.22981102 Delta=-2.51D-08
NORM(A)= 0.10653665D+01
CI/CC converged in 15 iterations to DelEn=-2.51D-08 Conv= 1.00D-07 ErrA1= 5.00D-06 Conv= 1.00D-05
Largest amplitude= 4.70D-02
Time for triples= 1713.68 seconds.
T4(CCSD)= -0.13859851D-01
T5(CCSD)= 0.83891445D-03
CCSD(T)= -0.15124283195D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 18:55:43 2019, MaxMem= 13421772800 cpu: 2239.6
(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) (A) (B)
Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A)
(B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B)
(B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A)
(B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B)
(A) (B) (B) (A) (B) (A) (B)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -20.64219 -20.64190 -1.48337 -1.21884 -0.71810
Alpha occ. eigenvalues -- -0.71289 -0.61289 -0.51890 -0.48737
Alpha virt. eigenvalues -- 0.03910 0.04969 0.13461 0.16843 0.19970
Alpha virt. eigenvalues -- 0.21350 0.23176 0.23398 0.24249 0.28277
Alpha virt. eigenvalues -- 0.31411 0.35351 0.42122 0.42581 0.45451
Alpha virt. eigenvalues -- 0.48206 0.49984 0.63197 0.65313 0.84366
Alpha virt. eigenvalues -- 0.88727 1.05592 1.06415 1.07079 1.14629
Alpha virt. eigenvalues -- 1.17966 1.23961 1.28590 1.31299 1.43133
Alpha virt. eigenvalues -- 1.44607 1.51778 1.53919 1.69031 1.77161
Alpha virt. eigenvalues -- 2.05344 2.07621 2.12956 2.19645 2.29050
Alpha virt. eigenvalues -- 2.40375 2.54850 2.71155 2.85693 3.38471
Alpha virt. eigenvalues -- 3.52975 3.54633 3.64119 3.66413 3.66944
Alpha virt. eigenvalues -- 3.78370 3.79017 4.06885 4.12533 4.32546
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -20.64219 -20.64190 -1.48337 -1.21884 -0.71810
1 1 O 1S 0.70514 0.70530 -0.14943 -0.15127 0.01508
2 2S 0.01130 0.01224 0.31544 0.32573 -0.02912
3 3S -0.00435 -0.00988 0.29018 0.37298 -0.08833
4 4S -0.00234 -0.00315 0.04240 0.04937 0.00773
5 5PX 0.00077 0.00070 0.02835 0.06562 0.15452
6 5PY -0.00092 -0.00068 -0.07175 0.07809 0.20078
7 5PZ 0.00060 0.00054 0.02420 0.03741 0.29853
8 6PX -0.00094 -0.00028 -0.01276 -0.00578 0.05125
9 6PY 0.00036 0.00688 -0.04285 -0.02787 0.11179
10 6PZ -0.00070 -0.00045 0.00107 -0.00886 0.15984
11 7PX -0.00053 -0.00008 0.00922 0.00260 0.01779
12 7PY -0.00006 0.00065 -0.00255 -0.00536 -0.00070
13 7PZ -0.00038 0.00004 0.00798 0.00270 0.01562
14 8D 0 0.00005 0.00009 -0.00651 0.00243 0.00891
15 8D+1 0.00001 0.00004 0.00435 0.00636 0.01129
16 8D-1 -0.00002 -0.00001 -0.00051 0.00192 -0.00484
17 8D+2 0.00012 0.00019 -0.00802 0.00959 0.01845
18 8D-2 0.00001 -0.00002 0.00035 0.00099 0.00506
19 9D 0 0.00017 0.00122 -0.00492 -0.00708 0.01116
20 9D+1 -0.00006 -0.00013 -0.01491 -0.01486 -0.00681
21 9D-1 0.00003 0.00027 -0.00633 -0.00080 -0.00452
22 9D+2 0.00016 0.00204 -0.01606 -0.02597 0.00230
23 9D-2 0.00007 0.00012 -0.00295 -0.00486 0.00405
24 2 O 1S 0.70514 -0.70530 -0.14943 0.15127 0.01508
25 2S 0.01130 -0.01224 0.31544 -0.32573 -0.02912
26 3S -0.00435 0.00988 0.29018 -0.37298 -0.08833
27 4S -0.00234 0.00315 0.04240 -0.04937 0.00773
28 5PX -0.00077 0.00070 -0.02835 0.06562 -0.15452
29 5PY 0.00092 -0.00068 0.07175 0.07809 -0.20078
30 5PZ 0.00060 -0.00054 0.02420 -0.03741 0.29853
31 6PX 0.00094 -0.00028 0.01276 -0.00578 -0.05125
32 6PY -0.00036 0.00688 0.04285 -0.02787 -0.11179
33 6PZ -0.00070 0.00045 0.00107 0.00886 0.15984
34 7PX 0.00053 -0.00008 -0.00922 0.00260 -0.01779
35 7PY 0.00006 0.00065 0.00255 -0.00536 0.00070
36 7PZ -0.00038 -0.00004 0.00798 -0.00270 0.01562
37 8D 0 0.00005 -0.00009 -0.00651 -0.00243 0.00891
38 8D+1 -0.00001 0.00004 -0.00435 0.00636 -0.01129
39 8D-1 0.00002 -0.00001 0.00051 0.00192 0.00484
40 8D+2 0.00012 -0.00019 -0.00802 -0.00959 0.01845
41 8D-2 0.00001 0.00002 0.00035 -0.00099 0.00506
42 9D 0 0.00017 -0.00122 -0.00492 0.00708 0.01116
43 9D+1 0.00006 -0.00013 0.01491 -0.01486 0.00681
44 9D-1 -0.00003 0.00027 0.00633 -0.00080 0.00452
45 9D+2 0.00016 -0.00204 -0.01606 0.02597 0.00230
46 9D-2 0.00007 -0.00012 -0.00295 0.00486 0.00405
47 3 H 1S 0.00018 0.00013 0.13362 0.19697 0.26028
48 2S 0.00398 0.00034 -0.05246 0.00350 0.02377
49 3S 0.00027 0.00014 -0.00309 -0.00130 0.00001
50 4PX 0.00024 0.00026 -0.02153 -0.02968 -0.03018
51 4PY -0.00005 -0.00021 -0.00402 -0.00386 -0.00273
52 4PZ 0.00015 0.00021 -0.01390 -0.02006 -0.01375
53 5PX -0.00132 -0.00010 0.01347 -0.00122 0.00291
54 5PY -0.00049 -0.00012 0.01198 0.00114 0.00315
55 5PZ -0.00089 -0.00010 0.00855 -0.00030 0.00237
56 4 H 1S 0.00018 -0.00013 0.13362 -0.19697 0.26028
57 2S 0.00398 -0.00034 -0.05246 -0.00350 0.02377
58 3S 0.00027 -0.00014 -0.00309 0.00130 0.00001
59 4PX -0.00024 0.00026 0.02153 -0.02968 0.03018
60 4PY 0.00005 -0.00021 0.00402 -0.00386 0.00273
61 4PZ 0.00015 -0.00021 -0.01390 0.02006 -0.01375
62 5PX 0.00132 -0.00010 -0.01347 -0.00122 -0.00291
63 5PY 0.00049 -0.00012 -0.01198 0.00114 -0.00315
64 5PZ -0.00089 0.00010 0.00855 0.00030 0.00237
6 7 8 9 10
O O O O V
Eigenvalues -- -0.71289 -0.61289 -0.51890 -0.48737 0.03910
1 1 O 1S 0.04872 -0.02800 0.02992 0.01831 -0.01776
2 2S -0.11045 0.07499 -0.07084 -0.04133 0.04119
3 3S -0.19758 0.10438 -0.14960 -0.09305 0.11792
4 4S -0.03068 0.00453 -0.05549 -0.05276 0.98321
5 5PX 0.37146 0.07769 0.39397 -0.12715 0.02928
6 5PY -0.04217 0.33330 -0.17917 -0.01558 0.03471
7 5PZ 0.06898 -0.26549 -0.13912 0.45734 0.02661
8 6PX 0.20569 0.04222 0.25566 -0.11297 0.07224
9 6PY -0.02420 0.22403 -0.12964 -0.01778 0.03325
10 6PZ 0.01868 -0.18144 -0.11433 0.31658 0.07145
11 7PX 0.02083 0.00715 0.03869 -0.02014 0.17143
12 7PY 0.00321 0.02738 -0.02019 0.00055 0.09093
13 7PZ 0.00405 -0.02179 -0.01571 0.05835 0.11185
14 8D 0 -0.00300 0.00480 -0.00930 0.00617 0.00026
15 8D+1 0.00948 -0.00214 0.00553 0.00798 0.00184
16 8D-1 0.00090 0.01074 0.00277 0.00378 -0.00021
17 8D+2 0.00706 0.01713 0.00117 -0.00055 0.00040
18 8D-2 -0.00958 0.00493 0.00160 0.00411 -0.00039
19 9D 0 -0.00004 0.00408 -0.01086 0.00998 -0.00406
20 9D+1 -0.00073 -0.00299 -0.00586 -0.00101 0.00259
21 9D-1 -0.00064 0.01395 -0.00201 -0.00021 0.00022
22 9D+2 -0.00037 0.01668 -0.00678 -0.00812 -0.00050
23 9D-2 -0.01357 0.01132 -0.00674 0.00238 0.01184
24 2 O 1S -0.04872 -0.02800 0.02992 -0.01831 -0.01776
25 2S 0.11045 0.07499 -0.07084 0.04133 0.04119
26 3S 0.19758 0.10438 -0.14960 0.09305 0.11792
27 4S 0.03068 0.00453 -0.05549 0.05276 0.98321
28 5PX 0.37146 -0.07769 -0.39397 -0.12715 -0.02928
29 5PY -0.04217 -0.33330 0.17917 -0.01558 -0.03471
30 5PZ -0.06898 -0.26549 -0.13912 -0.45734 0.02661
31 6PX 0.20569 -0.04222 -0.25566 -0.11297 -0.07224
32 6PY -0.02420 -0.22403 0.12964 -0.01778 -0.03325
33 6PZ -0.01868 -0.18144 -0.11433 -0.31658 0.07145
34 7PX 0.02083 -0.00715 -0.03869 -0.02014 -0.17143
35 7PY 0.00321 -0.02738 0.02019 0.00055 -0.09093
36 7PZ -0.00405 -0.02179 -0.01571 -0.05835 0.11185
37 8D 0 0.00300 0.00480 -0.00930 -0.00617 0.00026
38 8D+1 0.00948 0.00214 -0.00553 0.00798 -0.00184
39 8D-1 0.00090 -0.01074 -0.00277 0.00378 0.00021
40 8D+2 -0.00706 0.01713 0.00117 0.00055 0.00040
41 8D-2 0.00958 0.00493 0.00160 -0.00411 -0.00039
42 9D 0 0.00004 0.00408 -0.01086 -0.00998 -0.00406
43 9D+1 -0.00073 0.00299 0.00586 -0.00101 -0.00259
44 9D-1 -0.00064 -0.01395 0.00201 -0.00021 -0.00022
45 9D+2 0.00037 0.01668 -0.00678 0.00812 -0.00050
46 9D-2 0.01357 0.01132 -0.00674 -0.00238 0.01184
47 3 H 1S 0.21591 0.03093 0.15548 0.11820 -0.01709
48 2S 0.00854 0.03527 0.04753 0.05722 -0.53625
49 3S -0.00636 0.00288 0.00463 0.00738 -0.94964
50 4PX -0.01746 -0.00029 -0.00580 -0.02064 -0.00383
51 4PY -0.00885 0.00665 -0.00729 -0.00292 -0.00013
52 4PZ -0.01853 -0.01244 -0.01960 0.00773 -0.00275
53 5PX 0.01239 -0.00447 0.00857 -0.00731 0.12418
54 5PY 0.00705 -0.01035 0.00648 0.00107 0.03714
55 5PZ 0.00927 -0.00601 -0.00182 0.00652 0.07994
56 4 H 1S -0.21591 0.03093 0.15548 -0.11820 -0.01709
57 2S -0.00854 0.03527 0.04753 -0.05722 -0.53625
58 3S 0.00636 0.00288 0.00463 -0.00738 -0.94964
59 4PX -0.01746 0.00029 0.00580 -0.02064 0.00383
60 4PY -0.00885 -0.00665 0.00729 -0.00292 0.00013
61 4PZ 0.01853 -0.01244 -0.01960 -0.00773 -0.00275
62 5PX 0.01239 0.00447 -0.00857 -0.00731 -0.12418
63 5PY 0.00705 0.01035 -0.00648 0.00107 -0.03714
64 5PZ -0.00927 -0.00601 -0.00182 -0.00652 0.07994
11 12 13 14 15
V V V V V
Eigenvalues -- 0.04969 0.13461 0.16843 0.19970 0.21350
1 1 O 1S 0.01581 -0.03719 -0.00339 0.03304 0.01404
2 2S -0.03447 0.08693 0.04302 -0.09151 -0.06062
3 3S -0.11175 0.21040 -0.20141 -0.02998 0.10785
4 4S -0.33415 4.95336 -1.95708 3.23867 2.03648
5 5PX -0.04210 -0.03808 0.04815 -0.12098 -0.08952
6 5PY 0.03389 -0.12168 -0.00433 0.13741 -0.06034
7 5PZ -0.02074 0.00997 0.11442 -0.04771 0.00647
8 6PX -0.07165 -0.00620 -0.11560 0.05345 -0.02791
9 6PY -0.03146 -0.22339 -0.01272 0.37935 -0.05051
10 6PZ -0.04015 0.03938 0.02531 0.04688 0.12465
11 7PX -0.30456 0.26119 -0.81466 1.14134 1.74223
12 7PY -0.32800 -2.44070 0.47656 -0.04715 0.97604
13 7PZ -0.13427 0.01247 -0.96385 0.63137 0.06383
14 8D 0 -0.00057 0.00769 0.00015 -0.00155 0.00233
15 8D+1 -0.00032 -0.00246 0.00242 -0.00417 -0.00090
16 8D-1 0.00088 -0.00110 -0.00949 0.00072 -0.00582
17 8D+2 -0.00124 0.00837 -0.00548 -0.00848 -0.00856
18 8D-2 0.00232 0.00168 -0.00122 0.00836 -0.00133
19 9D 0 -0.01219 -0.03431 -0.00143 0.01944 -0.01237
20 9D+1 -0.00652 0.01469 -0.03621 0.04469 0.02097
21 9D-1 -0.00587 -0.00421 0.01186 0.02610 0.02411
22 9D+2 -0.02898 -0.03730 -0.01217 0.07870 0.03328
23 9D-2 -0.00068 -0.00748 -0.00465 0.01236 0.02559
24 2 O 1S -0.01581 0.03719 -0.00339 -0.03304 0.01404
25 2S 0.03447 -0.08693 0.04302 0.09151 -0.06062
26 3S 0.11175 -0.21040 -0.20141 0.02998 0.10785
27 4S 0.33415 -4.95336 -1.95708 -3.23867 2.03648
28 5PX -0.04210 -0.03808 -0.04815 -0.12098 0.08952
29 5PY 0.03389 -0.12168 0.00433 0.13741 0.06034
30 5PZ 0.02074 -0.00997 0.11442 0.04771 0.00647
31 6PX -0.07165 -0.00620 0.11560 0.05345 0.02791
32 6PY -0.03146 -0.22339 0.01272 0.37935 0.05051
33 6PZ 0.04015 -0.03938 0.02531 -0.04688 0.12465
34 7PX -0.30456 0.26119 0.81466 1.14134 -1.74223
35 7PY -0.32800 -2.44070 -0.47656 -0.04715 -0.97604
36 7PZ 0.13427 -0.01247 -0.96385 -0.63137 0.06383
37 8D 0 0.00057 -0.00769 0.00015 0.00155 0.00233
38 8D+1 -0.00032 -0.00246 -0.00242 -0.00417 0.00090
39 8D-1 0.00088 -0.00110 0.00949 0.00072 0.00582
40 8D+2 0.00124 -0.00837 -0.00548 0.00848 -0.00856
41 8D-2 -0.00232 -0.00168 -0.00122 -0.00836 -0.00133
42 9D 0 0.01219 0.03431 -0.00143 -0.01944 -0.01237
43 9D+1 -0.00652 0.01469 0.03621 0.04469 -0.02097
44 9D-1 -0.00587 -0.00421 -0.01186 0.02610 -0.02411
45 9D+2 0.02898 0.03730 -0.01217 -0.07870 0.03328
46 9D-2 0.00068 0.00748 -0.00465 -0.01236 0.02559
47 3 H 1S 0.01609 -0.01663 -0.00254 -0.00034 -0.01965
48 2S 0.47283 -0.54950 1.96858 -1.88225 -1.29250
49 3S 2.01121 0.89349 0.50621 -1.73373 -0.65216
50 4PX 0.00271 0.00506 -0.03095 0.03407 0.02171
51 4PY 0.00594 -0.01080 -0.00089 0.00697 0.01352
52 4PZ 0.00251 -0.00006 -0.02923 0.01790 0.00834
53 5PX -0.09423 0.01356 -0.44815 0.51785 0.31016
54 5PY -0.00369 0.04610 -0.34039 0.22177 -0.15067
55 5PZ -0.08913 0.07162 -0.15001 0.44608 0.35759
56 4 H 1S -0.01609 0.01663 -0.00254 0.00034 -0.01965
57 2S -0.47283 0.54950 1.96858 1.88225 -1.29250
58 3S -2.01121 -0.89349 0.50621 1.73373 -0.65216
59 4PX 0.00271 0.00506 0.03095 0.03407 -0.02171
60 4PY 0.00594 -0.01080 0.00089 0.00697 -0.01352
61 4PZ -0.00251 0.00006 -0.02923 -0.01790 0.00834
62 5PX -0.09423 0.01356 0.44815 0.51785 -0.31016
63 5PY -0.00369 0.04610 0.34039 0.22177 0.15067
64 5PZ 0.08913 -0.07162 -0.15001 -0.44608 0.35759
16 17 18 19 20
V V V V V
Eigenvalues -- 0.23176 0.23398 0.24249 0.28277 0.31411
1 1 O 1S -0.03069 -0.00492 -0.02524 -0.00288 0.05043
2 2S 0.06858 0.00901 0.06416 0.00677 -0.11778
3 3S 0.18694 0.04598 0.08395 0.08730 -0.39864
4 4S -0.47760 2.39465 -1.06849 -0.96148 2.53464
5 5PX 0.08022 0.03772 -0.03095 -0.08964 0.03113
6 5PY -0.01179 -0.01651 0.06228 -0.17905 0.39188
7 5PZ -0.00099 -0.09086 0.04463 -0.09728 -0.02015
8 6PX 0.04400 0.11722 -0.12671 -0.10161 -0.02566
9 6PY -0.05398 -0.03423 0.10489 -0.09619 0.11881
10 6PZ -0.10486 -0.13622 0.01504 -0.17447 -0.09791
11 7PX 0.34133 -0.01293 1.21135 -0.65762 -0.72752
12 7PY 0.77072 -0.62160 -0.88942 -0.04298 -2.12824
13 7PZ 0.33345 1.95793 -0.11118 -0.53763 -0.60683
14 8D 0 -0.01000 -0.00438 0.00811 0.00223 -0.00345
15 8D+1 -0.00555 -0.00678 -0.00286 0.01222 0.00165
16 8D-1 -0.00267 0.00521 0.00205 -0.00145 0.00561
17 8D+2 -0.01578 0.00446 -0.00031 0.00827 -0.00656
18 8D-2 0.00027 -0.00568 0.00886 -0.00069 0.00793
19 9D 0 0.02459 0.01165 -0.02336 0.01661 -0.09009
20 9D+1 0.02214 0.02320 0.00322 -0.03040 -0.01429
21 9D-1 0.01109 -0.01566 -0.01519 -0.00032 -0.00981
22 9D+2 0.02277 -0.01837 -0.00745 0.00737 -0.16337
23 9D-2 -0.00496 0.01667 -0.04740 0.00256 -0.01268
24 2 O 1S -0.03069 0.00492 -0.02524 0.00288 -0.05043
25 2S 0.06858 -0.00901 0.06416 -0.00677 0.11778
26 3S 0.18694 -0.04598 0.08395 -0.08730 0.39864
27 4S -0.47760 -2.39465 -1.06849 0.96148 -2.53464
28 5PX -0.08022 0.03772 0.03095 -0.08964 0.03113
29 5PY 0.01179 -0.01651 -0.06228 -0.17905 0.39188
30 5PZ -0.00099 0.09086 0.04463 0.09728 0.02015
31 6PX -0.04400 0.11722 0.12671 -0.10161 -0.02566
32 6PY 0.05398 -0.03423 -0.10489 -0.09619 0.11881
33 6PZ -0.10486 0.13622 0.01504 0.17447 0.09791
34 7PX -0.34133 -0.01293 -1.21135 -0.65762 -0.72752
35 7PY -0.77072 -0.62160 0.88942 -0.04298 -2.12824
36 7PZ 0.33345 -1.95793 -0.11118 0.53763 0.60683
37 8D 0 -0.01000 0.00438 0.00811 -0.00223 0.00345
38 8D+1 0.00555 -0.00678 0.00286 0.01222 0.00165
39 8D-1 0.00267 0.00521 -0.00205 -0.00145 0.00561
40 8D+2 -0.01578 -0.00446 -0.00031 -0.00827 0.00656
41 8D-2 0.00027 0.00568 0.00886 0.00069 -0.00793
42 9D 0 0.02459 -0.01165 -0.02336 -0.01661 0.09009
43 9D+1 -0.02214 0.02320 -0.00322 -0.03040 -0.01429
44 9D-1 -0.01109 -0.01566 0.01519 -0.00032 -0.00981
45 9D+2 0.02277 0.01837 -0.00745 -0.00737 0.16337
46 9D-2 -0.00496 -0.01667 -0.04740 -0.00256 0.01268
47 3 H 1S -0.06970 -0.02130 -0.01132 0.12521 0.05895
48 2S -0.03327 -0.75723 -0.01680 1.24266 1.33313
49 3S 0.30058 0.10934 0.58041 -0.03779 1.17447
50 4PX -0.00909 0.00027 -0.00487 -0.00865 -0.02321
51 4PY 0.01099 0.00788 0.00412 -0.01906 0.01813
52 4PZ -0.00399 0.00993 -0.00554 -0.00127 -0.01422
53 5PX -0.34168 0.17962 -0.35385 0.42252 -0.20898
54 5PY -0.15594 -0.11799 0.07156 -0.00423 0.13643
55 5PZ -0.26278 -0.11687 -0.11336 0.37858 -0.06916
56 4 H 1S -0.06970 0.02130 -0.01132 -0.12521 -0.05895
57 2S -0.03327 0.75723 -0.01680 -1.24266 -1.33313
58 3S 0.30058 -0.10934 0.58041 0.03779 -1.17447
59 4PX 0.00909 0.00027 0.00487 -0.00865 -0.02321
60 4PY -0.01099 0.00788 -0.00412 -0.01906 0.01813
61 4PZ -0.00399 -0.00993 -0.00554 0.00127 0.01422
62 5PX 0.34168 0.17962 0.35385 0.42252 -0.20898
63 5PY 0.15594 -0.11799 -0.07156 -0.00423 0.13643
64 5PZ -0.26278 0.11687 -0.11336 -0.37858 0.06916
21 22 23 24 25
V V V V V
Eigenvalues -- 0.35351 0.42122 0.42581 0.45451 0.48206
1 1 O 1S -0.00762 0.01385 -0.00579 0.00294 -0.00451
2 2S 0.01129 -0.07990 0.00633 -0.01847 0.00600
3 3S 0.07860 0.10477 0.08950 0.01052 0.03971
4 4S -1.75728 12.46546 -3.08732 4.91802 0.24868
5 5PX -0.09189 0.04299 -0.09141 0.03862 0.07591
6 5PY -0.00201 -0.11240 -0.02165 0.04276 -0.13564
7 5PZ -0.00001 0.03536 -0.09610 -0.00019 -0.05017
8 6PX -0.36336 0.32471 -0.28301 0.21503 0.22241
9 6PY -0.02648 -0.66057 -0.13846 0.01999 -0.42082
10 6PZ 0.00921 0.27904 -0.38805 -0.06247 -0.16570
11 7PX -0.95316 0.20106 -1.42417 0.71156 0.40525
12 7PY 0.21809 -3.59643 -0.02254 -0.66172 -0.45975
13 7PZ -0.03662 0.45236 -0.98341 0.17820 -0.88331
14 8D 0 -0.02107 0.00143 0.00337 0.01585 0.00913
15 8D+1 -0.00571 -0.00170 0.00704 0.00817 0.00018
16 8D-1 -0.00398 -0.00693 0.00742 -0.00204 0.00654
17 8D+2 0.00481 0.01639 -0.01553 -0.00402 -0.00513
18 8D-2 0.00428 -0.00430 0.00309 -0.02070 0.01524
19 9D 0 0.05132 -0.07228 -0.01171 -0.08940 -0.04077
20 9D+1 0.00161 0.03053 -0.05943 -0.01744 0.00230
21 9D-1 0.01360 0.02598 -0.01195 0.02205 -0.05063
22 9D+2 -0.03123 -0.14848 0.01814 -0.02253 0.02963
23 9D-2 -0.02625 0.01008 -0.02529 0.04822 -0.04259
24 2 O 1S -0.00762 -0.01385 -0.00579 -0.00294 0.00451
25 2S 0.01129 0.07990 0.00633 0.01847 -0.00600
26 3S 0.07860 -0.10477 0.08950 -0.01052 -0.03971
27 4S -1.75728 -12.46546 -3.08732 -4.91802 -0.24868
28 5PX 0.09189 0.04299 0.09141 0.03862 0.07591
29 5PY 0.00201 -0.11240 0.02165 0.04276 -0.13564
30 5PZ -0.00001 -0.03536 -0.09610 0.00019 0.05017
31 6PX 0.36336 0.32471 0.28301 0.21503 0.22241
32 6PY 0.02648 -0.66057 0.13846 0.01999 -0.42082
33 6PZ 0.00921 -0.27904 -0.38805 0.06247 0.16570
34 7PX 0.95316 0.20106 1.42417 0.71156 0.40525
35 7PY -0.21809 -3.59643 0.02254 -0.66172 -0.45975
36 7PZ -0.03662 -0.45236 -0.98341 -0.17820 0.88331
37 8D 0 -0.02107 -0.00143 0.00337 -0.01585 -0.00913
38 8D+1 0.00571 -0.00170 -0.00704 0.00817 0.00018
39 8D-1 0.00398 -0.00693 -0.00742 -0.00204 0.00654
40 8D+2 0.00481 -0.01639 -0.01553 0.00402 0.00513
41 8D-2 0.00428 0.00430 0.00309 0.02070 -0.01524
42 9D 0 0.05132 0.07228 -0.01171 0.08940 0.04077
43 9D+1 -0.00161 0.03053 0.05943 -0.01744 0.00230
44 9D-1 -0.01360 0.02598 0.01195 0.02205 -0.05063
45 9D+2 -0.03123 0.14848 0.01814 0.02253 -0.02963
46 9D-2 -0.02625 -0.01008 -0.02529 -0.04822 0.04259
47 3 H 1S 0.06914 -0.00960 0.11642 -0.05119 -0.00177
48 2S 1.88077 -2.41151 3.39504 -1.64602 -0.02251
49 3S 0.18764 0.30991 0.33187 -0.23829 -0.11719
50 4PX -0.01843 0.02634 -0.02922 0.00568 0.00122
51 4PY -0.00266 0.01729 -0.00251 0.00579 0.00226
52 4PZ -0.01803 0.01681 -0.01508 0.01030 -0.00118
53 5PX 0.41137 0.71685 -0.45031 -0.35605 -0.69665
54 5PY -0.10979 0.01902 0.22640 -0.85363 1.03962
55 5PZ -0.72121 0.03925 0.52994 0.91248 0.59025
56 4 H 1S 0.06914 0.00960 0.11642 0.05119 0.00177
57 2S 1.88077 2.41151 3.39504 1.64602 0.02251
58 3S 0.18764 -0.30991 0.33187 0.23829 0.11719
59 4PX 0.01843 0.02634 0.02922 0.00568 0.00122
60 4PY 0.00266 0.01729 0.00251 0.00579 0.00226
61 4PZ -0.01803 -0.01681 -0.01508 -0.01030 0.00118
62 5PX -0.41137 0.71685 0.45031 -0.35605 -0.69665
63 5PY 0.10979 0.01902 -0.22640 -0.85363 1.03962
64 5PZ -0.72121 -0.03925 0.52994 -0.91248 -0.59025
26 27 28 29 30
V V V V V
Eigenvalues -- 0.49984 0.63197 0.65313 0.84366 0.88727
1 1 O 1S 0.00381 0.07010 0.03735 -0.02172 0.00545
2 2S -0.00021 -0.01472 -0.05267 0.08128 0.10544
3 3S -0.05374 -1.74654 -1.02917 -0.08744 -0.82838
4 4S 0.84209 -3.52075 -3.76798 -3.00966 -2.65982
5 5PX 0.00230 -0.12360 -0.17871 0.02500 0.13174
6 5PY -0.07266 -0.03456 -0.09523 -0.03143 -0.01558
7 5PZ 0.09410 -0.10572 -0.09531 0.08217 -0.02150
8 6PX 0.07892 -0.41532 -0.75131 -0.40925 -0.31231
9 6PY -0.31155 -0.09655 -1.21827 -0.96012 0.07716
10 6PZ 0.27291 -0.38785 -0.33268 -0.20852 -0.24218
11 7PX -0.58142 -0.72051 -0.85672 -0.99021 -1.28277
12 7PY -1.36905 -0.21742 -0.26603 -0.25160 -0.19220
13 7PZ 0.40079 -0.40704 -0.52079 -0.93556 -0.59377
14 8D 0 -0.00544 0.00189 0.00794 0.00663 0.00258
15 8D+1 -0.00050 -0.00953 -0.00336 -0.02586 -0.02923
16 8D-1 0.01508 0.00063 0.00393 -0.00496 -0.01415
17 8D+2 -0.01202 0.00241 0.00562 -0.01295 -0.01396
18 8D-2 0.00772 0.00617 -0.00249 -0.01884 -0.01083
19 9D 0 0.00687 0.00162 -0.16039 -0.09467 0.07175
20 9D+1 0.00948 0.03550 0.01170 -0.45734 -0.36053
21 9D-1 -0.03409 0.02151 -0.05573 -0.01855 -0.17470
22 9D+2 0.01750 0.02687 -0.26245 -0.42669 -0.34429
23 9D-2 -0.05647 -0.05267 0.02365 -0.14381 0.04362
24 2 O 1S 0.00381 0.07010 -0.03735 0.02172 0.00545
25 2S -0.00021 -0.01472 0.05267 -0.08128 0.10544
26 3S -0.05374 -1.74654 1.02917 0.08744 -0.82838
27 4S 0.84209 -3.52075 3.76798 3.00966 -2.65982
28 5PX -0.00230 0.12360 -0.17871 0.02500 -0.13174
29 5PY 0.07266 0.03456 -0.09523 -0.03143 0.01558
30 5PZ 0.09410 -0.10572 0.09531 -0.08217 -0.02150
31 6PX -0.07892 0.41532 -0.75131 -0.40925 0.31231
32 6PY 0.31155 0.09655 -1.21827 -0.96012 -0.07716
33 6PZ 0.27291 -0.38785 0.33268 0.20852 -0.24218
34 7PX 0.58142 0.72051 -0.85672 -0.99021 1.28277
35 7PY 1.36905 0.21742 -0.26603 -0.25160 0.19220
36 7PZ 0.40079 -0.40704 0.52079 0.93556 -0.59377
37 8D 0 -0.00544 0.00189 -0.00794 -0.00663 0.00258
38 8D+1 0.00050 0.00953 -0.00336 -0.02586 0.02923
39 8D-1 -0.01508 -0.00063 0.00393 -0.00496 0.01415
40 8D+2 -0.01202 0.00241 -0.00562 0.01295 -0.01396
41 8D-2 0.00772 0.00617 0.00249 0.01884 -0.01083
42 9D 0 0.00687 0.00162 0.16039 0.09467 0.07175
43 9D+1 -0.00948 -0.03550 0.01170 -0.45734 0.36053
44 9D-1 0.03409 -0.02151 -0.05573 -0.01855 0.17470
45 9D+2 0.01750 0.02687 0.26245 0.42669 -0.34429
46 9D-2 -0.05647 -0.05267 -0.02365 0.14381 0.04362
47 3 H 1S -0.04465 0.14836 0.22650 -0.39040 -0.43734
48 2S -1.10294 4.31902 5.15691 4.08743 3.79763
49 3S -0.04335 0.60721 1.07462 0.51720 0.18997
50 4PX -0.00122 0.00420 0.00366 -0.15280 -0.14792
51 4PY -0.00078 0.01134 0.03550 -0.01410 -0.05385
52 4PZ 0.00600 0.00254 0.00010 -0.10466 -0.10487
53 5PX 0.06969 -1.66328 -2.06376 -0.62749 -0.40306
54 5PY 1.56770 -0.32985 -0.63680 -0.07429 -0.13173
55 5PZ -0.32113 -1.18529 -1.34467 -0.38343 -0.33216
56 4 H 1S -0.04465 0.14836 -0.22650 0.39040 -0.43734
57 2S -1.10294 4.31902 -5.15691 -4.08743 3.79763
58 3S -0.04335 0.60721 -1.07462 -0.51720 0.18997
59 4PX 0.00122 -0.00420 0.00366 -0.15280 0.14792
60 4PY 0.00078 -0.01134 0.03550 -0.01410 0.05385
61 4PZ 0.00600 0.00254 -0.00010 0.10466 -0.10487
62 5PX -0.06969 1.66328 -2.06376 -0.62749 0.40306
63 5PY -1.56770 0.32985 -0.63680 -0.07429 0.13173
64 5PZ -0.32113 -1.18529 1.34467 0.38343 -0.33216
31 32 33 34 35
V V V V V
Eigenvalues -- 1.05592 1.06415 1.07079 1.14629 1.17966
1 1 O 1S -0.00341 -0.00285 -0.01470 -0.02291 -0.00677
2 2S 0.00316 0.05799 0.03397 0.05883 -0.00809
3 3S 0.18637 -0.22363 0.19154 0.20414 0.44007
4 4S -0.35253 -0.61838 0.25134 1.57060 -0.48310
5 5PX -0.01162 0.13569 0.00834 0.04314 0.04499
6 5PY 0.09434 0.02027 -0.11901 -0.08489 0.22169
7 5PZ 0.05658 -0.03646 0.04563 0.20808 0.06324
8 6PX -0.02555 -0.10098 -0.25625 -0.09947 -0.07120
9 6PY -0.12176 0.05755 -0.51846 -0.85493 -0.56305
10 6PZ 0.14966 0.06245 -0.08150 -0.16639 -0.17091
11 7PX -0.31647 0.17252 -0.05369 -0.37540 -0.50789
12 7PY 0.52551 0.21763 -0.59604 -0.72923 -0.01028
13 7PZ 0.02646 -0.46134 -0.13291 0.48358 -0.09738
14 8D 0 -0.00654 0.00619 0.00681 0.00278 -0.00675
15 8D+1 -0.00102 -0.00922 -0.01685 -0.02114 -0.01062
16 8D-1 0.00382 -0.00282 -0.00576 0.00320 -0.00945
17 8D+2 -0.00602 -0.01056 0.00274 0.00212 -0.02194
18 8D-2 0.00171 -0.00098 -0.01425 -0.00675 -0.00283
19 9D 0 0.58718 -0.43341 -0.13614 0.14048 0.20331
20 9D+1 -0.08111 -0.31798 0.38996 0.27228 -0.23446
21 9D-1 0.41135 0.41162 0.02246 -0.24086 -0.27679
22 9D+2 -0.02978 0.16616 -0.35307 -0.68832 0.70182
23 9D-2 -0.00534 -0.08767 -0.51993 0.36078 -0.02111
24 2 O 1S -0.00341 -0.00285 0.01470 0.02291 -0.00677
25 2S 0.00316 0.05799 -0.03397 -0.05883 -0.00809
26 3S 0.18637 -0.22363 -0.19154 -0.20414 0.44007
27 4S -0.35253 -0.61838 -0.25134 -1.57060 -0.48310
28 5PX 0.01162 -0.13569 0.00834 0.04314 -0.04499
29 5PY -0.09434 -0.02027 -0.11901 -0.08489 -0.22169
30 5PZ 0.05658 -0.03646 -0.04563 -0.20808 0.06324
31 6PX 0.02555 0.10098 -0.25625 -0.09947 0.07120
32 6PY 0.12176 -0.05755 -0.51846 -0.85493 0.56305
33 6PZ 0.14966 0.06245 0.08150 0.16639 -0.17091
34 7PX 0.31647 -0.17252 -0.05369 -0.37540 0.50789
35 7PY -0.52551 -0.21763 -0.59604 -0.72923 0.01028
36 7PZ 0.02646 -0.46134 0.13291 -0.48358 -0.09738
37 8D 0 -0.00654 0.00619 -0.00681 -0.00278 -0.00675
38 8D+1 0.00102 0.00922 -0.01685 -0.02114 0.01062
39 8D-1 -0.00382 0.00282 -0.00576 0.00320 0.00945
40 8D+2 -0.00602 -0.01056 -0.00274 -0.00212 -0.02194
41 8D-2 0.00171 -0.00098 0.01425 0.00675 -0.00283
42 9D 0 0.58718 -0.43341 0.13614 -0.14048 0.20331
43 9D+1 0.08111 0.31798 0.38996 0.27228 0.23446
44 9D-1 -0.41135 -0.41162 0.02246 -0.24086 0.27679
45 9D+2 -0.02978 0.16616 0.35307 0.68832 0.70182
46 9D-2 -0.00534 -0.08767 0.51993 -0.36078 -0.02111
47 3 H 1S -0.06421 -0.19229 -0.11776 -0.20685 -0.14187
48 2S 0.51483 1.00879 0.71427 1.18304 0.47550
49 3S -0.02757 0.02038 0.13360 0.27587 0.01394
50 4PX -0.03321 -0.06279 -0.04314 -0.13297 -0.06027
51 4PY 0.03044 -0.01963 -0.10269 -0.00911 -0.05229
52 4PZ 0.00036 -0.07236 -0.02654 -0.06094 -0.06362
53 5PX 0.31565 -0.30863 -0.16759 -0.11457 -0.10232
54 5PY -0.29413 -0.31079 0.56508 -0.38312 0.69321
55 5PZ -0.31742 0.37346 -0.36081 -0.51505 0.17620
56 4 H 1S -0.06421 -0.19229 0.11776 0.20685 -0.14187
57 2S 0.51483 1.00879 -0.71427 -1.18304 0.47550
58 3S -0.02757 0.02038 -0.13360 -0.27587 0.01394
59 4PX 0.03321 0.06279 -0.04314 -0.13297 0.06027
60 4PY -0.03044 0.01963 -0.10269 -0.00911 0.05229
61 4PZ 0.00036 -0.07236 0.02654 0.06094 -0.06362
62 5PX -0.31565 0.30863 -0.16759 -0.11457 0.10232
63 5PY 0.29413 0.31079 0.56508 -0.38312 -0.69321
64 5PZ -0.31742 0.37346 0.36081 0.51505 0.17620
36 37 38 39 40
V V V V V
Eigenvalues -- 1.23961 1.28590 1.31299 1.43133 1.44607
1 1 O 1S -0.02938 0.01920 -0.03579 -0.06928 0.01728
2 2S 0.04095 -0.05834 0.02839 -0.00475 -0.01203
3 3S 0.50113 -0.54125 0.87003 2.09671 -0.82375
4 4S 2.04954 -1.68101 3.62998 7.13198 -2.14703
5 5PX 0.07791 0.40580 0.11414 -0.48112 0.05283
6 5PY -0.23420 0.00424 -0.04048 0.14383 0.05827
7 5PZ 0.07800 -0.06808 -0.37107 -0.04585 0.53998
8 6PX -0.15491 -0.51145 -0.03917 0.95672 -0.52975
9 6PY -1.03801 -0.09746 -0.93979 -2.23609 0.01015
10 6PZ -0.22055 -0.09923 0.29118 0.35636 -0.97324
11 7PX -0.01924 -0.15300 -0.00081 0.23526 -0.50846
12 7PY -0.80387 -0.19790 -0.85651 -1.76780 0.35144
13 7PZ -0.12980 -0.17949 -0.08067 0.17402 -0.35138
14 8D 0 0.02084 0.00546 -0.00046 0.00098 0.00781
15 8D+1 -0.01131 -0.02531 0.00470 0.03653 -0.04207
16 8D-1 -0.00375 -0.00916 -0.02337 0.01671 0.00480
17 8D+2 0.00824 -0.00929 0.01385 0.03061 -0.01994
18 8D-2 -0.00001 0.01519 0.00991 0.00768 -0.02330
19 9D 0 -1.02007 0.12436 -0.08306 -0.52604 -0.17487
20 9D+1 -0.01600 0.32337 0.09844 -0.06537 0.33126
21 9D-1 -0.01704 -0.02982 0.88549 -0.29444 0.06726
22 9D+2 -0.37792 -0.03654 -0.64655 -0.94929 -0.04457
23 9D-2 0.20884 -0.82922 0.11025 -0.04255 0.44031
24 2 O 1S 0.02938 0.01920 0.03579 0.06928 0.01728
25 2S -0.04095 -0.05834 -0.02839 0.00475 -0.01203
26 3S -0.50113 -0.54125 -0.87003 -2.09671 -0.82375
27 4S -2.04954 -1.68101 -3.62998 -7.13198 -2.14703
28 5PX 0.07791 -0.40580 0.11414 -0.48112 -0.05283
29 5PY -0.23420 -0.00424 -0.04048 0.14383 -0.05827
30 5PZ -0.07800 -0.06808 0.37107 0.04585 0.53998
31 6PX -0.15491 0.51145 -0.03917 0.95672 0.52975
32 6PY -1.03801 0.09746 -0.93979 -2.23609 -0.01015
33 6PZ 0.22055 -0.09923 -0.29118 -0.35636 -0.97324
34 7PX -0.01924 0.15300 -0.00081 0.23526 0.50846
35 7PY -0.80387 0.19790 -0.85651 -1.76780 -0.35144
36 7PZ 0.12980 -0.17949 0.08067 -0.17402 -0.35138
37 8D 0 -0.02084 0.00546 0.00046 -0.00098 0.00781
38 8D+1 -0.01131 0.02531 0.00470 0.03653 0.04207
39 8D-1 -0.00375 0.00916 -0.02337 0.01671 -0.00480
40 8D+2 -0.00824 -0.00929 -0.01385 -0.03061 -0.01994
41 8D-2 0.00001 0.01519 -0.00991 -0.00768 -0.02330
42 9D 0 1.02007 0.12436 0.08306 0.52604 -0.17487
43 9D+1 -0.01600 -0.32337 0.09844 -0.06537 -0.33126
44 9D-1 -0.01704 0.02982 0.88549 -0.29444 -0.06726
45 9D+2 0.37792 -0.03654 0.64655 0.94929 -0.04457
46 9D-2 -0.20884 -0.82922 -0.11025 0.04255 0.44031
47 3 H 1S -0.07154 -0.04171 -0.03694 0.21177 -0.28265
48 2S 0.95996 2.10708 -0.71398 -2.32678 3.07890
49 3S 0.20267 0.22282 0.07344 0.11353 0.18871
50 4PX -0.05303 -0.15771 0.03684 0.20744 -0.24469
51 4PY 0.01120 -0.03628 0.05097 0.07304 -0.02057
52 4PZ -0.08260 -0.07692 0.01570 0.17438 -0.12426
53 5PX -0.60505 -0.38585 0.41488 0.39073 -0.67815
54 5PY -0.44675 0.09294 -0.28515 0.29552 -0.60461
55 5PZ 0.09409 -0.55077 -0.17953 0.45326 -0.14418
56 4 H 1S 0.07154 -0.04171 0.03694 -0.21177 -0.28265
57 2S -0.95996 2.10708 0.71398 2.32678 3.07890
58 3S -0.20267 0.22282 -0.07344 -0.11353 0.18871
59 4PX -0.05303 0.15771 0.03684 0.20744 0.24469
60 4PY 0.01120 0.03628 0.05097 0.07304 0.02057
61 4PZ 0.08260 -0.07692 -0.01570 -0.17438 -0.12426
62 5PX -0.60505 0.38585 0.41488 0.39073 0.67815
63 5PY -0.44675 -0.09294 -0.28515 0.29552 0.60461
64 5PZ -0.09409 -0.55077 0.17953 -0.45326 -0.14418
41 42 43 44 45
V V V V V
Eigenvalues -- 1.51778 1.53919 1.69031 1.77161 2.05344
1 1 O 1S -0.01233 0.02905 -0.02795 -0.00824 0.00371
2 2S 0.19877 -0.13012 0.06132 0.34542 -0.19280
3 3S -0.28816 -0.02280 0.37188 -0.96236 0.31031
4 4S 0.89217 -1.24191 -0.65519 0.10641 0.34709
5 5PX 0.17099 0.07824 0.30861 -0.31343 0.04246
6 5PY 0.16488 -0.52067 0.26717 0.47268 0.07762
7 5PZ -0.40293 -0.15310 -0.39010 -0.01456 0.00194
8 6PX -0.61232 0.12249 -0.73820 1.04056 -0.19009
9 6PY -0.19880 2.20108 -2.04645 -0.48066 0.01502
10 6PZ 0.64789 0.58601 1.10226 0.16423 -0.25937
11 7PX 0.18174 0.19298 -0.36514 -0.31095 -0.05486
12 7PY 0.04007 0.70367 -0.36570 -0.22335 -0.17652
13 7PZ 0.11036 0.27171 -0.37767 0.02312 0.11675
14 8D 0 0.00371 0.00175 0.00336 0.00907 0.03643
15 8D+1 -0.02678 0.02665 -0.00067 -0.01496 0.03625
16 8D-1 -0.01198 0.01936 0.02757 -0.01815 0.01910
17 8D+2 -0.01740 0.02628 0.00045 0.00639 0.01223
18 8D-2 -0.03169 0.01625 0.00053 0.00360 -0.02068
19 9D 0 -0.00020 0.36622 -0.34123 -0.18032 -0.36327
20 9D+1 0.46193 -0.24794 0.04408 0.36917 -0.44635
21 9D-1 0.07768 -0.42109 -1.07029 0.08688 -0.02846
22 9D+2 0.04753 0.05106 -0.47508 -0.19437 0.01528
23 9D-2 0.92079 -0.04961 -0.01575 -0.53037 0.41473
24 2 O 1S -0.01233 -0.02905 0.02795 -0.00824 0.00371
25 2S 0.19877 0.13012 -0.06132 0.34542 -0.19280
26 3S -0.28816 0.02280 -0.37188 -0.96236 0.31031
27 4S 0.89217 1.24191 0.65519 0.10641 0.34709
28 5PX -0.17099 0.07824 0.30861 0.31343 -0.04246
29 5PY -0.16488 -0.52067 0.26717 -0.47268 -0.07762
30 5PZ -0.40293 0.15310 0.39010 -0.01456 0.00194
31 6PX 0.61232 0.12249 -0.73820 -1.04056 0.19009
32 6PY 0.19880 2.20108 -2.04645 0.48066 -0.01502
33 6PZ 0.64789 -0.58601 -1.10226 0.16423 -0.25937
34 7PX -0.18174 0.19298 -0.36514 0.31095 0.05486
35 7PY -0.04007 0.70367 -0.36570 0.22335 0.17652
36 7PZ 0.11036 -0.27171 0.37767 0.02312 0.11675
37 8D 0 0.00371 -0.00175 -0.00336 0.00907 0.03643
38 8D+1 0.02678 0.02665 -0.00067 0.01496 -0.03625
39 8D-1 0.01198 0.01936 0.02757 0.01815 -0.01910
40 8D+2 -0.01740 -0.02628 -0.00045 0.00639 0.01223
41 8D-2 -0.03169 -0.01625 -0.00053 0.00360 -0.02068
42 9D 0 -0.00020 -0.36622 0.34123 -0.18032 -0.36327
43 9D+1 -0.46193 -0.24794 0.04408 -0.36917 0.44635
44 9D-1 -0.07768 -0.42109 -1.07029 -0.08688 0.02846
45 9D+2 0.04753 -0.05106 0.47508 -0.19437 0.01528
46 9D-2 0.92079 0.04961 0.01575 -0.53037 0.41473
47 3 H 1S -0.35373 0.37101 -0.09360 -0.50243 0.31840
48 2S -0.65497 -2.13833 2.70259 0.54316 -0.67429
49 3S -0.15693 -0.16094 0.28206 -0.05784 -0.01743
50 4PX -0.13336 0.16920 -0.05095 0.05825 -0.38671
51 4PY -0.02001 0.01540 -0.01291 -0.21668 -0.38778
52 4PZ -0.04158 0.14929 0.02801 -0.01264 0.76016
53 5PX 0.18161 0.92422 -0.80177 -0.30047 0.20813
54 5PY 0.05182 0.08071 -0.15052 0.25299 0.26945
55 5PZ -0.16240 0.38725 -0.71573 -0.24435 0.06599
56 4 H 1S -0.35373 -0.37101 0.09360 -0.50243 0.31840
57 2S -0.65497 2.13833 -2.70259 0.54316 -0.67429
58 3S -0.15693 0.16094 -0.28206 -0.05784 -0.01743
59 4PX 0.13336 0.16920 -0.05095 -0.05825 0.38671
60 4PY 0.02001 0.01540 -0.01291 0.21668 0.38778
61 4PZ -0.04158 -0.14929 -0.02801 -0.01264 0.76016
62 5PX -0.18161 0.92422 -0.80177 0.30047 -0.20813
63 5PY -0.05182 0.08071 -0.15052 -0.25299 -0.26945
64 5PZ -0.16240 -0.38725 0.71573 -0.24435 0.06599
46 47 48 49 50
V V V V V
Eigenvalues -- 2.07621 2.12956 2.19645 2.29050 2.40375
1 1 O 1S -0.00305 -0.01673 0.03086 0.02503 -0.01034
2 2S 0.04333 0.58094 -0.17694 0.08470 0.64860
3 3S -0.07918 -0.63299 -0.62359 -1.26897 -0.92343
4 4S -0.35236 -0.44359 1.47629 0.80164 -0.89779
5 5PX 0.01508 -0.18332 -0.26080 -0.35948 -0.10839
6 5PY -0.00929 -0.25852 -0.12955 -0.17099 -0.48645
7 5PZ 0.03047 -0.01006 -0.17530 -0.31758 -0.02224
8 6PX -0.00780 1.32866 1.24155 0.93751 -0.58913
9 6PY -0.36255 0.07277 3.01406 2.32549 0.60356
10 6PZ -0.42677 -0.04809 0.35091 1.37577 -0.16128
11 7PX -0.16881 -0.07031 0.33830 0.29579 -0.32825
12 7PY 0.01694 0.16098 0.10544 0.24552 -0.07078
13 7PZ 0.16590 -0.06165 0.24800 0.20094 -0.19021
14 8D 0 0.04238 -0.00140 0.01354 -0.00894 0.05148
15 8D+1 0.01644 -0.03034 -0.03534 -0.04048 0.04241
16 8D-1 0.01132 -0.00146 -0.02761 0.02380 0.02121
17 8D+2 -0.03041 -0.05504 -0.03219 -0.04688 0.10089
18 8D-2 -0.01093 0.03254 -0.02975 -0.05005 -0.05208
19 9D 0 -0.54416 -0.06656 0.18870 0.51654 0.18530
20 9D+1 -0.12677 0.31407 0.14589 0.50921 0.01227
21 9D-1 -0.08423 -0.14337 0.53187 -0.63228 0.19543
22 9D+2 0.26296 0.57861 1.03038 1.12798 0.07534
23 9D-2 -0.07253 -0.96285 0.55383 -0.04089 0.57091
24 2 O 1S 0.00305 -0.01673 -0.03086 -0.02503 -0.01034
25 2S -0.04333 0.58094 0.17694 -0.08470 0.64860
26 3S 0.07918 -0.63299 0.62359 1.26897 -0.92343
27 4S 0.35236 -0.44359 -1.47629 -0.80164 -0.89779
28 5PX 0.01508 0.18332 -0.26080 -0.35948 0.10839
29 5PY -0.00929 0.25852 -0.12955 -0.17099 0.48645
30 5PZ -0.03047 -0.01006 0.17530 0.31758 -0.02224
31 6PX -0.00780 -1.32866 1.24155 0.93751 0.58913
32 6PY -0.36255 -0.07277 3.01406 2.32549 -0.60356
33 6PZ 0.42677 -0.04809 -0.35091 -1.37577 -0.16128
34 7PX -0.16881 0.07031 0.33830 0.29579 0.32825
35 7PY 0.01694 -0.16098 0.10544 0.24552 0.07078
36 7PZ -0.16590 -0.06165 -0.24800 -0.20094 -0.19021
37 8D 0 -0.04238 -0.00140 -0.01354 0.00894 0.05148
38 8D+1 0.01644 0.03034 -0.03534 -0.04048 -0.04241
39 8D-1 0.01132 0.00146 -0.02761 0.02380 -0.02121
40 8D+2 0.03041 -0.05504 0.03219 0.04688 0.10089
41 8D-2 0.01093 0.03254 0.02975 0.05005 -0.05208
42 9D 0 0.54416 -0.06656 -0.18870 -0.51654 0.18530
43 9D+1 -0.12677 -0.31407 0.14589 0.50921 -0.01227
44 9D-1 -0.08423 0.14337 0.53187 -0.63228 -0.19543
45 9D+2 -0.26296 0.57861 -1.03038 -1.12798 0.07534
46 9D-2 0.07253 -0.96285 -0.55383 0.04089 0.57091
47 3 H 1S 0.02781 -0.73709 -0.82013 -0.97532 0.11199
48 2S 0.63549 1.02948 -2.97641 -1.79810 1.33975
49 3S 0.10017 0.00993 -0.32407 -0.29260 0.07468
50 4PX -0.60352 -0.34010 -0.15837 -0.20704 -0.10833
51 4PY 0.31248 0.63485 -0.83596 0.49842 -0.69359
52 4PZ 0.71577 0.29634 0.26743 -0.37387 -0.23543
53 5PX -0.07876 -0.34952 1.10313 0.58799 -0.26761
54 5PY -0.17775 -0.31038 0.31923 -0.01629 -0.09005
55 5PZ -0.28436 -0.25658 0.66081 0.44113 -0.15107
56 4 H 1S -0.02781 -0.73709 0.82013 0.97532 0.11199
57 2S -0.63549 1.02948 2.97641 1.79810 1.33975
58 3S -0.10017 0.00993 0.32407 0.29260 0.07468
59 4PX -0.60352 0.34010 -0.15837 -0.20704 0.10833
60 4PY 0.31248 -0.63485 -0.83596 0.49842 0.69359
61 4PZ -0.71577 0.29634 -0.26743 0.37387 -0.23543
62 5PX -0.07876 0.34952 1.10313 0.58799 0.26761
63 5PY -0.17775 0.31038 0.31923 -0.01629 0.09005
64 5PZ 0.28436 -0.25658 -0.66081 -0.44113 -0.15107
51 52 53 54 55
V V V V V
Eigenvalues -- 2.54850 2.71155 2.85693 3.38471 3.52975
1 1 O 1S 0.00500 0.02289 0.05977 -0.01425 -0.00374
2 2S -0.96160 -0.24649 0.69651 -0.14472 -0.05085
3 3S 1.43918 -0.05379 -3.46560 -0.12214 0.20698
4 4S 0.71506 -1.74472 -2.23061 0.41877 0.36844
5 5PX -0.45757 -0.21830 -0.06618 0.05029 -0.00108
6 5PY -0.10899 0.02120 0.24753 0.14788 0.02909
7 5PZ -0.26416 -0.17431 -0.03144 0.03231 -0.03650
8 6PX 0.77608 -1.35156 -1.59132 0.22075 0.15404
9 6PY 0.13215 -2.09567 -0.80690 -0.16316 -0.09077
10 6PZ 0.28078 -0.89516 -1.18125 0.06702 0.07748
11 7PX 0.06772 -0.49934 -0.69712 0.21349 -0.02850
12 7PY 0.13285 -0.12718 -0.19100 -0.10722 -0.25597
13 7PZ 0.02928 -0.40476 -0.37489 0.06106 0.13322
14 8D 0 0.00418 -0.03007 -0.02150 0.45711 0.00732
15 8D+1 0.00375 0.16792 0.19128 -0.21672 -0.22993
16 8D-1 -0.00289 0.01865 0.09833 -0.08022 0.81535
17 8D+2 0.02249 0.09355 0.13980 0.66057 0.00585
18 8D-2 0.01991 0.12064 0.06385 0.02977 -0.06264
19 9D 0 0.00785 -0.23060 -0.14588 -0.40998 0.01079
20 9D+1 0.14086 -0.66124 -0.97792 0.17113 0.20144
21 9D-1 0.02623 -0.09935 -0.36525 0.01374 -0.48426
22 9D+2 0.11646 -1.06735 -0.81685 -0.58343 0.05958
23 9D-2 -0.29480 -0.30009 -0.44660 -0.16024 -0.01888
24 2 O 1S 0.00500 -0.02289 0.05977 -0.01425 -0.00374
25 2S -0.96160 0.24649 0.69651 -0.14472 -0.05085
26 3S 1.43918 0.05379 -3.46560 -0.12214 0.20698
27 4S 0.71506 1.74472 -2.23061 0.41877 0.36844
28 5PX 0.45757 -0.21830 0.06618 -0.05029 0.00108
29 5PY 0.10899 0.02120 -0.24753 -0.14788 -0.02909
30 5PZ -0.26416 0.17431 -0.03144 0.03231 -0.03650
31 6PX -0.77608 -1.35156 1.59132 -0.22075 -0.15404
32 6PY -0.13215 -2.09567 0.80690 0.16316 0.09077
33 6PZ 0.28078 0.89516 -1.18125 0.06702 0.07748
34 7PX -0.06772 -0.49934 0.69712 -0.21349 0.02850
35 7PY -0.13285 -0.12718 0.19100 0.10722 0.25597
36 7PZ 0.02928 0.40476 -0.37489 0.06106 0.13322
37 8D 0 0.00418 0.03007 -0.02150 0.45711 0.00732
38 8D+1 -0.00375 0.16792 -0.19128 0.21672 0.22993
39 8D-1 0.00289 0.01865 -0.09833 0.08022 -0.81535
40 8D+2 0.02249 -0.09355 0.13980 0.66057 0.00585
41 8D-2 0.01991 -0.12064 0.06385 0.02977 -0.06264
42 9D 0 0.00785 0.23060 -0.14588 -0.40998 0.01079
43 9D+1 -0.14086 -0.66124 0.97792 -0.17113 -0.20144
44 9D-1 -0.02623 -0.09935 0.36525 -0.01374 0.48426
45 9D+2 0.11646 1.06735 -0.81685 -0.58343 0.05958
46 9D-2 -0.29480 0.30009 -0.44660 -0.16024 -0.01888
47 3 H 1S -0.21734 1.66691 2.01411 -0.10321 -0.12587
48 2S -1.06748 2.75099 3.47146 -0.38933 -0.52976
49 3S -0.15492 0.22650 0.22081 -0.03178 -0.02296
50 4PX -0.59243 -0.80586 -0.65662 0.11886 0.04923
51 4PY -0.03200 -0.18612 0.21950 0.23552 0.01537
52 4PZ -0.37139 -0.54967 -0.37075 0.09944 0.00962
53 5PX 0.62959 -0.49538 -0.83495 0.02393 0.06068
54 5PY 0.05838 -0.02729 -0.09495 -0.12657 0.32394
55 5PZ 0.46564 -0.37652 -0.54036 0.01249 -0.01430
56 4 H 1S -0.21734 -1.66691 2.01411 -0.10321 -0.12587
57 2S -1.06748 -2.75099 3.47146 -0.38933 -0.52976
58 3S -0.15492 -0.22650 0.22081 -0.03178 -0.02296
59 4PX 0.59243 -0.80586 0.65662 -0.11886 -0.04923
60 4PY 0.03200 -0.18612 -0.21950 -0.23552 -0.01537
61 4PZ -0.37139 0.54967 -0.37075 0.09944 0.00962
62 5PX -0.62959 -0.49538 0.83495 -0.02393 -0.06068
63 5PY -0.05838 -0.02729 0.09495 0.12657 -0.32394
64 5PZ 0.46564 0.37652 -0.54036 0.01249 -0.01430
56 57 58 59 60
V V V V V
Eigenvalues -- 3.54633 3.64119 3.66413 3.66944 3.78370
1 1 O 1S -0.09219 -0.08663 0.00276 0.01432 -0.02087
2 2S -1.35577 -1.26095 0.00393 0.23169 -0.27212
3 3S 4.58653 4.29477 -0.10093 -0.77475 1.00092
4 4S 2.35748 2.34664 -0.01135 -0.58768 0.91653
5 5PX 0.05097 -0.01543 -0.02307 0.01294 0.00490
6 5PY 0.11164 0.12538 0.01673 -0.02454 0.00688
7 5PZ 0.00383 -0.00420 0.00580 0.02515 0.02556
8 6PX -0.12203 -0.06358 0.02711 0.10176 0.11899
9 6PY -4.07735 -3.90240 -0.06721 0.82980 -0.54800
10 6PZ 0.04221 0.11093 -0.11309 -0.08993 -0.21287
11 7PX -0.10871 0.06592 0.12433 0.05925 0.03579
12 7PY -0.60993 -0.73190 -0.07120 0.22716 -0.12021
13 7PZ 0.09136 -0.09510 -0.11606 -0.18372 -0.02062
14 8D 0 0.02215 0.47989 0.69850 0.52417 -0.17277
15 8D+1 0.02683 -0.34325 0.22718 0.51427 0.07433
16 8D-1 0.04206 -0.04501 0.07691 -0.12081 -0.82625
17 8D+2 0.15511 -0.02512 -0.40786 -0.38134 0.09203
18 8D-2 -0.65841 0.38372 0.10498 -0.13830 0.04384
19 9D 0 -0.78594 -0.98994 -0.38706 -0.20821 -0.01270
20 9D+1 -0.00542 0.25695 -0.19677 -0.26454 0.00323
21 9D-1 -0.13346 -0.18160 -0.07881 0.16300 0.68524
22 9D+2 -1.43975 -1.13355 0.19981 0.48917 -0.23516
23 9D-2 0.34492 -0.35530 -0.12569 0.14898 -0.03120
24 2 O 1S 0.09219 0.08663 0.00276 -0.01432 0.02087
25 2S 1.35577 1.26095 0.00393 -0.23169 0.27212
26 3S -4.58653 -4.29477 -0.10093 0.77475 -1.00092
27 4S -2.35748 -2.34664 -0.01135 0.58768 -0.91653
28 5PX 0.05097 -0.01543 0.02307 0.01294 0.00490
29 5PY 0.11164 0.12538 -0.01673 -0.02454 0.00688
30 5PZ -0.00383 0.00420 0.00580 -0.02515 -0.02556
31 6PX -0.12203 -0.06358 -0.02711 0.10176 0.11899
32 6PY -4.07735 -3.90240 0.06721 0.82980 -0.54800
33 6PZ -0.04221 -0.11093 -0.11309 0.08993 0.21287
34 7PX -0.10871 0.06592 -0.12433 0.05925 0.03579
35 7PY -0.60993 -0.73190 0.07120 0.22716 -0.12021
36 7PZ -0.09136 0.09510 -0.11606 0.18372 0.02062
37 8D 0 -0.02215 -0.47989 0.69850 -0.52417 0.17277
38 8D+1 0.02683 -0.34325 -0.22718 0.51427 0.07433
39 8D-1 0.04206 -0.04501 -0.07691 -0.12081 -0.82625
40 8D+2 -0.15511 0.02512 -0.40786 0.38134 -0.09203
41 8D-2 0.65841 -0.38372 0.10498 0.13830 -0.04384
42 9D 0 0.78594 0.98994 -0.38706 0.20821 0.01270
43 9D+1 -0.00542 0.25695 0.19677 -0.26454 0.00323
44 9D-1 -0.13346 -0.18160 0.07881 0.16300 0.68524
45 9D+2 1.43975 1.13355 0.19981 -0.48917 0.23516
46 9D-2 -0.34492 0.35530 -0.12569 -0.14898 0.03120
47 3 H 1S 0.00765 -0.07915 0.10895 -0.08513 -0.08553
48 2S 0.61031 0.35711 0.00901 -0.06429 -0.49248
49 3S 0.08624 0.03500 0.00859 -0.04126 -0.03522
50 4PX -0.00901 -0.02190 0.01160 0.10782 0.02057
51 4PY 0.20748 0.26316 0.02121 -0.07195 0.09689
52 4PZ -0.03399 -0.06354 -0.10831 -0.03941 0.07417
53 5PX -0.21572 -0.30677 -0.18441 -0.09762 0.21653
54 5PY -0.36724 0.09245 0.08070 -0.08898 -0.03317
55 5PZ -0.15794 -0.08092 0.25074 0.26499 0.03009
56 4 H 1S -0.00765 0.07915 0.10895 0.08513 0.08553
57 2S -0.61031 -0.35711 0.00901 0.06429 0.49248
58 3S -0.08624 -0.03500 0.00859 0.04126 0.03522
59 4PX -0.00901 -0.02190 -0.01160 0.10782 0.02057
60 4PY 0.20748 0.26316 -0.02121 -0.07195 0.09689
61 4PZ 0.03399 0.06354 -0.10831 0.03941 -0.07417
62 5PX -0.21572 -0.30677 0.18441 -0.09762 0.21653
63 5PY -0.36724 0.09245 -0.08070 -0.08898 -0.03317
64 5PZ 0.15794 0.08092 0.25074 -0.26499 -0.03009
61 62 63 64
V V V V
Eigenvalues -- 3.79017 4.06885 4.12533 4.32546
1 1 O 1S 0.00566 -0.11517 -0.04272 -0.00429
2 2S 0.11131 -1.28391 -0.31615 0.09017
3 3S -0.31282 4.72229 1.89829 0.55389
4 4S -0.47970 1.19284 1.07560 1.63690
5 5PX -0.03870 0.11890 0.18351 0.11599
6 5PY -0.04058 0.07709 0.05089 0.01469
7 5PZ -0.00996 0.08911 0.09995 0.09568
8 6PX 0.17794 0.57144 1.18340 0.82780
9 6PY 0.02144 -2.86582 0.16504 0.97626
10 6PZ -0.05664 0.63453 0.66373 0.59794
11 7PX -0.06082 0.07707 0.17190 0.13682
12 7PY -0.10920 -0.16559 -0.08204 -0.27996
13 7PZ -0.03074 -0.05954 0.16803 0.09464
14 8D 0 -0.07662 -0.40462 -0.09935 0.22374
15 8D+1 -0.27960 0.45517 0.74826 0.42043
16 8D-1 -0.00459 0.19199 0.22672 0.08927
17 8D+2 -0.07538 -0.21497 0.34422 0.78895
18 8D-2 0.80690 0.34939 0.28679 0.18081
19 9D 0 0.07553 -0.36201 0.03465 0.03121
20 9D+1 0.17988 0.11685 -0.01462 0.10017
21 9D-1 0.01761 -0.31708 -0.05645 -0.02777
22 9D+2 0.06701 -0.66477 0.15170 0.07755
23 9D-2 -0.63409 -0.22756 -0.24389 0.02243
24 2 O 1S 0.00566 0.11517 -0.04272 0.00429
25 2S 0.11131 1.28391 -0.31615 -0.09017
26 3S -0.31282 -4.72229 1.89829 -0.55389
27 4S -0.47970 -1.19284 1.07560 -1.63690
28 5PX 0.03870 0.11890 -0.18351 0.11599
29 5PY 0.04058 0.07709 -0.05089 0.01469
30 5PZ -0.00996 -0.08911 0.09995 -0.09568
31 6PX -0.17794 0.57144 -1.18340 0.82780
32 6PY -0.02144 -2.86582 -0.16504 0.97626
33 6PZ -0.05664 -0.63453 0.66373 -0.59794
34 7PX 0.06082 0.07707 -0.17190 0.13682
35 7PY 0.10920 -0.16559 0.08204 -0.27996
36 7PZ -0.03074 0.05954 0.16803 -0.09464
37 8D 0 -0.07662 0.40462 -0.09935 -0.22374
38 8D+1 0.27960 0.45517 -0.74826 0.42043
39 8D-1 0.00459 0.19199 -0.22672 0.08927
40 8D+2 -0.07538 0.21497 0.34422 -0.78895
41 8D-2 0.80690 -0.34939 0.28679 -0.18081
42 9D 0 0.07553 0.36201 0.03465 -0.03121
43 9D+1 -0.17988 0.11685 0.01462 0.10017
44 9D-1 -0.01761 -0.31708 0.05645 -0.02777
45 9D+2 0.06701 0.66477 0.15170 -0.07755
46 9D-2 -0.63409 0.22756 -0.24389 -0.02243
47 3 H 1S 0.00618 -0.97419 -1.30666 -1.02982
48 2S 0.62734 -0.52235 -1.70844 -1.53241
49 3S 0.06910 -0.08020 -0.09821 -0.00754
50 4PX -0.07390 0.44901 0.67567 0.54527
51 4PY -0.14956 0.31899 0.19538 0.11655
52 4PZ -0.01979 0.27128 0.46470 0.36702
53 5PX -0.16211 0.10172 0.43125 0.46696
54 5PY 0.09252 0.19638 0.20649 0.09105
55 5PZ -0.19073 0.10830 0.25028 0.30528
56 4 H 1S 0.00618 0.97419 -1.30666 1.02982
57 2S 0.62734 0.52235 -1.70844 1.53241
58 3S 0.06910 0.08020 -0.09821 0.00754
59 4PX 0.07390 0.44901 -0.67567 0.54527
60 4PY 0.14956 0.31899 -0.19538 0.11655
61 4PZ -0.01979 -0.27128 0.46470 -0.36702
62 5PX 0.16211 0.10172 -0.43125 0.46696
63 5PY -0.09252 0.19638 -0.20649 0.09105
64 5PZ -0.19073 -0.10830 0.25028 -0.30528
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04450
2 2S -0.09060 0.23128
3 3S -0.12988 0.25953 0.31221
4 4S -0.02180 0.03900 0.04982 0.01113
5 5PX 0.01459 -0.03202 -0.09334 -0.02057 0.34439
6 5PY -0.01622 0.03993 0.06196 0.01594 -0.02426
7 5PZ 0.01103 -0.02544 -0.06848 -0.01455 -0.05870
8 6PX 0.01712 -0.04041 -0.07435 -0.01477 0.20195
9 6PY 0.00575 0.00363 0.01644 0.00754 -0.02616
10 6PZ 0.01115 -0.02787 -0.05209 -0.01091 -0.06831
11 7PX -0.00033 -0.00044 -0.00521 -0.00103 0.02928
12 7PY 0.00039 0.00058 0.00251 0.00074 -0.00524
13 7PZ -0.00020 -0.00044 -0.00421 -0.00184 -0.01098
14 8D 0 0.00040 -0.00043 0.00014 0.00022 -0.00384
15 8D+1 -0.00057 0.00119 -0.00103 -0.00044 0.00680
16 8D-1 -0.00042 0.00096 0.00117 -0.00030 0.00114
17 8D+2 0.00013 0.00051 -0.00011 0.00010 0.00774
18 8D-2 -0.00062 0.00143 0.00181 0.00011 -0.00221
19 9D 0 0.00270 -0.00350 -0.00394 -0.00038 -0.00412
20 9D+1 0.00410 -0.00904 -0.00846 -0.00103 -0.00514
21 9D-1 0.00072 -0.00085 0.00016 -0.00014 -0.00085
22 9D+2 0.00708 -0.01146 -0.01099 -0.00106 -0.00228
23 9D-2 0.00024 0.00010 0.00162 0.00038 -0.00689
24 2 O 1S -0.00158 0.00295 0.01956 0.00249 0.00191
25 2S 0.00295 -0.00904 -0.03456 -0.00422 -0.00324
26 3S 0.01956 -0.03456 -0.06161 -0.00901 -0.01916
27 4S 0.00249 -0.00422 -0.00901 -0.00121 -0.01766
28 5PX -0.00191 0.00324 0.01916 0.01766 -0.02747
29 5PY -0.01304 0.02153 0.01587 -0.00399 0.00714
30 5PZ -0.00188 0.00322 0.01599 0.03425 0.00145
31 6PX 0.00014 0.00054 0.00979 0.01350 -0.02117
32 6PY 0.00937 -0.01480 -0.02450 -0.00697 0.00906
33 6PZ -0.00432 0.00821 0.02081 0.02451 -0.00051
34 7PX 0.00073 -0.00080 0.00267 0.00214 -0.00834
35 7PY 0.00248 -0.00481 -0.00789 -0.00152 0.00678
36 7PZ -0.00197 0.00352 0.00624 0.00430 0.00049
37 8D 0 0.00107 -0.00216 -0.00171 0.00044 -0.00036
38 8D+1 -0.00008 0.00020 0.00054 -0.00035 -0.00096
39 8D-1 0.00005 -0.00022 -0.00080 0.00003 -0.00118
40 8D+2 0.00210 -0.00423 -0.00458 -0.00047 0.00109
41 8D-2 0.00050 -0.00099 -0.00195 -0.00014 0.00582
42 9D 0 -0.00152 0.00190 0.00321 0.00138 -0.00063
43 9D+1 0.00011 -0.00041 -0.00214 -0.00028 0.00290
44 9D-1 -0.00017 0.00050 -0.00047 0.00012 0.00032
45 9D+2 -0.00333 0.00466 0.00677 0.00064 -0.00067
46 9D-2 -0.00017 0.00046 0.00033 0.00028 0.00443
47 3 H 1S -0.02915 0.06131 0.01556 -0.00395 0.18576
48 2S 0.01261 -0.02008 -0.02648 -0.00764 0.01978
49 3S 0.00083 -0.00111 -0.00120 -0.00063 -0.00142
50 4PX 0.00621 -0.01240 -0.00845 -0.00067 -0.01339
51 4PY 0.00007 -0.00034 0.00144 0.00048 -0.00606
52 4PZ 0.00415 -0.00833 -0.00573 -0.00049 -0.02039
53 5PX -0.00193 0.00174 -0.00031 0.00005 0.00931
54 5PY -0.00150 0.00200 0.00009 -0.00009 0.00513
55 5PZ -0.00121 0.00090 -0.00063 -0.00019 0.00202
56 4 H 1S 0.00490 -0.00955 -0.02406 0.00233 0.02957
57 2S 0.01026 -0.01575 -0.01506 -0.00142 0.02753
58 3S 0.00059 -0.00106 -0.00137 -0.00012 0.00535
59 4PX 0.00068 -0.00136 -0.00295 0.00099 0.00177
60 4PY -0.00017 0.00001 -0.00028 -0.00001 -0.00028
61 4PZ -0.00069 0.00128 0.00336 0.00117 -0.00202
62 5PX 0.00310 -0.00467 -0.00413 -0.00016 0.00160
63 5PY 0.00171 -0.00290 -0.00222 -0.00034 -0.00002
64 5PZ -0.00231 0.00369 0.00447 0.00110 -0.00317
6 7 8 9 10
6 5PY 0.19677
7 5PZ -0.01247 0.39486
8 6PX -0.02789 -0.06948 0.12504
9 6PY 0.12254 -0.01994 -0.02022 0.08306
10 6PZ -0.01438 0.25756 -0.06058 -0.01384 0.17219
11 7PX -0.00200 -0.00942 0.01753 -0.00204 -0.00888
12 7PY 0.01222 -0.00446 -0.00338 0.00885 -0.00249
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61 4PZ 0.00057 0.00015 0.00054 0.00014 -0.00071
62 5PX 0.00026 0.00025 0.00020 -0.00006 0.00004
63 5PY -0.00036 0.00017 0.00023 -0.00010 0.00015
64 5PZ 0.00068 -0.00003 -0.00020 0.00005 -0.00007
41 42 43 44 45
41 8D-2 0.00016
42 9D 0 0.00009 0.00043
43 9D+1 0.00008 -0.00014 0.00053
44 9D-1 -0.00004 -0.00006 0.00011 0.00026
45 9D+2 0.00002 0.00035 -0.00061 -0.00036 0.00133
46 9D-2 0.00020 0.00024 -0.00010 -0.00018 0.00040
47 3 H 1S 0.00315 0.00091 0.00156 0.00158 0.00407
48 2S 0.00020 -0.00039 -0.00035 -0.00064 0.00172
49 3S -0.00007 -0.00011 0.00001 -0.00005 0.00009
50 4PX -0.00022 -0.00017 -0.00009 -0.00024 -0.00063
51 4PY -0.00006 0.00010 -0.00003 -0.00014 0.00009
52 4PZ -0.00036 -0.00014 -0.00015 0.00001 -0.00035
53 5PX 0.00016 -0.00008 0.00027 0.00017 -0.00043
54 5PY 0.00004 -0.00014 0.00018 0.00024 -0.00036
55 5PZ 0.00004 -0.00009 0.00011 0.00014 -0.00017
56 4 H 1S 0.00038 0.00046 0.00797 0.00222 -0.00824
57 2S 0.00051 0.00070 -0.00012 -0.00060 0.00061
58 3S 0.00011 0.00006 -0.00003 -0.00005 0.00004
59 4PX 0.00012 0.00016 0.00104 0.00032 -0.00126
60 4PY -0.00007 -0.00009 0.00017 0.00015 -0.00035
61 4PZ 0.00002 0.00030 -0.00076 -0.00004 0.00058
62 5PX 0.00014 0.00021 -0.00024 -0.00018 0.00026
63 5PY 0.00008 0.00013 -0.00023 -0.00025 0.00044
64 5PZ -0.00008 0.00005 0.00012 0.00015 -0.00027
46 47 48 49 50
46 9D-2 0.00041
47 3 H 1S 0.00357 0.21012
48 2S 0.00033 0.01696 0.01020
49 3S -0.00010 -0.00036 0.00085 0.00014
50 4PX -0.00035 -0.02370 -0.00131 0.00004 0.00302
51 4PY -0.00001 -0.00519 -0.00022 0.00004 0.00054
52 4PZ -0.00039 -0.01591 -0.00075 0.00012 0.00159
53 5PX 0.00004 0.00532 -0.00071 -0.00015 -0.00046
54 5PY -0.00008 0.00498 -0.00049 -0.00008 -0.00057
55 5PZ 0.00004 0.00400 -0.00024 -0.00006 -0.00053
56 4 H 1S -0.00364 0.01135 -0.00164 0.00115 0.00041
57 2S 0.00033 -0.00164 0.00348 0.00012 0.00156
58 3S 0.00012 0.00115 0.00012 -0.00006 0.00004
59 4PX -0.00031 -0.00041 -0.00156 -0.00004 0.00020
60 4PY -0.00026 -0.00084 -0.00029 0.00004 0.00012
61 4PZ 0.00034 -0.00183 -0.00118 -0.00028 0.00007
62 5PX 0.00032 -0.00218 0.00008 -0.00012 0.00040
63 5PY 0.00028 -0.00124 0.00074 0.00000 0.00021
64 5PZ -0.00018 -0.00142 -0.00115 -0.00004 0.00004
51 52 53 54 55
51 4PY 0.00022
52 4PZ 0.00037 0.00173
53 5PX -0.00024 -0.00060 0.00049
54 5PY -0.00024 -0.00035 0.00035 0.00036
55 5PZ -0.00017 -0.00016 0.00020 0.00023 0.00025
56 4 H 1S 0.00084 -0.00183 0.00218 0.00124 -0.00142
57 2S 0.00029 -0.00118 -0.00008 -0.00074 -0.00115
58 3S -0.00004 -0.00028 0.00012 0.00000 -0.00004
59 4PX 0.00012 -0.00007 0.00040 0.00021 -0.00004
60 4PY -0.00002 0.00007 0.00007 0.00010 -0.00003
61 4PZ -0.00007 0.00012 -0.00008 -0.00006 0.00007
62 5PX 0.00007 0.00008 -0.00008 -0.00019 -0.00007
63 5PY 0.00010 0.00006 -0.00019 -0.00025 -0.00009
64 5PZ 0.00003 0.00007 0.00007 0.00009 -0.00001
56 57 58 59 60
56 4 H 1S 0.21012
57 2S 0.01696 0.01020
58 3S -0.00036 0.00085 0.00014
59 4PX 0.02370 0.00131 -0.00004 0.00302
60 4PY 0.00519 0.00022 -0.00004 0.00054 0.00022
61 4PZ -0.01591 -0.00075 0.00012 -0.00159 -0.00037
62 5PX -0.00532 0.00071 0.00015 -0.00046 -0.00024
63 5PY -0.00498 0.00049 0.00008 -0.00057 -0.00024
64 5PZ 0.00400 -0.00024 -0.00006 0.00053 0.00017
61 62 63 64
61 4PZ 0.00173
62 5PX 0.00060 0.00049
63 5PY 0.00035 0.00035 0.00036
64 5PZ -0.00016 -0.00020 -0.00023 0.00025
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04450
2 2S -0.09060 0.23128
3 3S -0.12988 0.25953 0.31221
4 4S -0.02180 0.03900 0.04982 0.01113
5 5PX 0.01459 -0.03202 -0.09334 -0.02057 0.34439
6 5PY -0.01622 0.03993 0.06196 0.01594 -0.02426
7 5PZ 0.01103 -0.02544 -0.06848 -0.01455 -0.05870
8 6PX 0.01712 -0.04041 -0.07435 -0.01477 0.20195
9 6PY 0.00575 0.00363 0.01644 0.00754 -0.02616
10 6PZ 0.01115 -0.02787 -0.05209 -0.01091 -0.06831
11 7PX -0.00033 -0.00044 -0.00521 -0.00103 0.02928
12 7PY 0.00039 0.00058 0.00251 0.00074 -0.00524
13 7PZ -0.00020 -0.00044 -0.00421 -0.00184 -0.01098
14 8D 0 0.00040 -0.00043 0.00014 0.00022 -0.00384
15 8D+1 -0.00057 0.00119 -0.00103 -0.00044 0.00680
16 8D-1 -0.00042 0.00096 0.00117 -0.00030 0.00114
17 8D+2 0.00013 0.00051 -0.00011 0.00010 0.00774
18 8D-2 -0.00062 0.00143 0.00181 0.00011 -0.00221
19 9D 0 0.00270 -0.00350 -0.00394 -0.00038 -0.00412
20 9D+1 0.00410 -0.00904 -0.00846 -0.00103 -0.00514
21 9D-1 0.00072 -0.00085 0.00016 -0.00014 -0.00085
22 9D+2 0.00708 -0.01146 -0.01099 -0.00106 -0.00228
23 9D-2 0.00024 0.00010 0.00162 0.00038 -0.00689
24 2 O 1S -0.00158 0.00295 0.01956 0.00249 0.00191
25 2S 0.00295 -0.00904 -0.03456 -0.00422 -0.00324
26 3S 0.01956 -0.03456 -0.06161 -0.00901 -0.01916
27 4S 0.00249 -0.00422 -0.00901 -0.00121 -0.01766
28 5PX -0.00191 0.00324 0.01916 0.01766 -0.02747
29 5PY -0.01304 0.02153 0.01587 -0.00399 0.00714
30 5PZ -0.00188 0.00322 0.01599 0.03425 0.00145
31 6PX 0.00014 0.00054 0.00979 0.01350 -0.02117
32 6PY 0.00937 -0.01480 -0.02450 -0.00697 0.00906
33 6PZ -0.00432 0.00821 0.02081 0.02451 -0.00051
34 7PX 0.00073 -0.00080 0.00267 0.00214 -0.00834
35 7PY 0.00248 -0.00481 -0.00789 -0.00152 0.00678
36 7PZ -0.00197 0.00352 0.00624 0.00430 0.00049
37 8D 0 0.00107 -0.00216 -0.00171 0.00044 -0.00036
38 8D+1 -0.00008 0.00020 0.00054 -0.00035 -0.00096
39 8D-1 0.00005 -0.00022 -0.00080 0.00003 -0.00118
40 8D+2 0.00210 -0.00423 -0.00458 -0.00047 0.00109
41 8D-2 0.00050 -0.00099 -0.00195 -0.00014 0.00582
42 9D 0 -0.00152 0.00190 0.00321 0.00138 -0.00063
43 9D+1 0.00011 -0.00041 -0.00214 -0.00028 0.00290
44 9D-1 -0.00017 0.00050 -0.00047 0.00012 0.00032
45 9D+2 -0.00333 0.00466 0.00677 0.00064 -0.00067
46 9D-2 -0.00017 0.00046 0.00033 0.00028 0.00443
47 3 H 1S -0.02915 0.06131 0.01556 -0.00395 0.18576
48 2S 0.01261 -0.02008 -0.02648 -0.00764 0.01978
49 3S 0.00083 -0.00111 -0.00120 -0.00063 -0.00142
50 4PX 0.00621 -0.01240 -0.00845 -0.00067 -0.01339
51 4PY 0.00007 -0.00034 0.00144 0.00048 -0.00606
52 4PZ 0.00415 -0.00833 -0.00573 -0.00049 -0.02039
53 5PX -0.00193 0.00174 -0.00031 0.00005 0.00931
54 5PY -0.00150 0.00200 0.00009 -0.00009 0.00513
55 5PZ -0.00121 0.00090 -0.00063 -0.00019 0.00202
56 4 H 1S 0.00490 -0.00955 -0.02406 0.00233 0.02957
57 2S 0.01026 -0.01575 -0.01506 -0.00142 0.02753
58 3S 0.00059 -0.00106 -0.00137 -0.00012 0.00535
59 4PX 0.00068 -0.00136 -0.00295 0.00099 0.00177
60 4PY -0.00017 0.00001 -0.00028 -0.00001 -0.00028
61 4PZ -0.00069 0.00128 0.00336 0.00117 -0.00202
62 5PX 0.00310 -0.00467 -0.00413 -0.00016 0.00160
63 5PY 0.00171 -0.00290 -0.00222 -0.00034 -0.00002
64 5PZ -0.00231 0.00369 0.00447 0.00110 -0.00317
6 7 8 9 10
6 5PY 0.19677
7 5PZ -0.01247 0.39486
8 6PX -0.02789 -0.06948 0.12504
9 6PY 0.12254 -0.01994 -0.02022 0.08306
10 6PZ -0.01438 0.25756 -0.06058 -0.01384 0.17219
11 7PX -0.00200 -0.00942 0.01753 -0.00204 -0.00888
12 7PY 0.01222 -0.00446 -0.00338 0.00885 -0.00249
13 7PZ -0.00275 0.03989 -0.01001 -0.00265 0.02678
14 8D 0 0.00574 0.00523 -0.00296 0.00345 0.00349
15 8D+1 0.00022 0.00782 0.00286 -0.00067 0.00421
16 8D-1 0.00220 -0.00283 0.00067 0.00139 -0.00184
17 8D+2 0.01024 0.00120 0.00353 0.00567 -0.00043
18 8D-2 0.00276 0.00124 -0.00157 0.00158 0.00084
19 9D 0 0.00519 0.00793 -0.00306 0.00381 0.00550
20 9D+1 -0.00136 -0.00185 -0.00173 0.00042 -0.00009
21 9D-1 0.00452 -0.00510 -0.00018 0.00319 -0.00310
22 9D+2 0.00650 -0.00789 0.00028 0.00645 -0.00425
23 9D-2 0.00616 -0.00096 -0.00403 0.00441 -0.00010
24 2 O 1S 0.01304 -0.00188 -0.00014 -0.00937 -0.00432
25 2S -0.02153 0.00322 -0.00054 0.01480 0.00821
26 3S -0.01587 0.01599 -0.00979 0.02450 0.02081
27 4S 0.00399 0.03425 -0.01350 0.00697 0.02451
28 5PX 0.00714 -0.00145 -0.02117 0.00906 0.00051
29 5PY -0.18054 -0.00175 0.01316 -0.12430 0.00156
30 5PZ 0.00175 -0.03578 0.00591 0.00173 -0.03393
31 6PX 0.01316 -0.00591 -0.01483 0.01460 -0.00316
32 6PY -0.12430 -0.00173 0.01460 -0.07961 0.00217
33 6PZ -0.00156 -0.03393 0.00316 -0.00217 -0.02911
34 7PX 0.00127 -0.00593 -0.00444 0.00160 -0.00314
35 7PY -0.01335 0.00500 0.00464 -0.00871 0.00306
36 7PZ -0.00101 -0.01424 0.00153 -0.00023 -0.01027
37 8D 0 0.00530 -0.00018 -0.00031 0.00366 -0.00027
38 8D+1 -0.00028 0.00127 -0.00083 -0.00043 0.00108
39 8D-1 -0.00210 0.00656 -0.00117 -0.00167 0.00424
40 8D+2 0.00932 0.00001 0.00061 0.00652 -0.00017
41 8D-2 0.00193 -0.00127 0.00331 0.00132 -0.00138
42 9D 0 0.00661 -0.00066 -0.00087 0.00375 -0.00094
43 9D+1 -0.00087 -0.00028 0.00183 0.00048 -0.00031
44 9D-1 -0.00459 0.00476 -0.00003 -0.00311 0.00296
45 9D+2 0.01028 0.00152 -0.00170 0.00467 0.00045
46 9D-2 0.00585 -0.00090 0.00203 0.00357 -0.00118
47 3 H 1S 0.02956 0.12741 0.08261 -0.00267 0.05807
48 2S 0.01079 0.01674 0.01080 0.00533 0.01015
49 3S 0.00041 0.00140 -0.00079 0.00024 0.00117
50 4PX -0.00483 -0.02040 -0.00385 -0.00015 -0.01073
51 4PY 0.00338 -0.00376 -0.00314 0.00267 -0.00187
52 4PZ -0.00330 0.00309 -0.01063 -0.00032 0.00456
53 5PX -0.00391 -0.00135 0.00536 -0.00250 -0.00176
54 5PY -0.00506 0.00410 0.00255 -0.00354 0.00212
55 5PZ -0.00233 0.00637 0.00047 -0.00154 0.00393
56 4 H 1S 0.02069 -0.02522 0.02277 0.02296 -0.02135
57 2S 0.01275 -0.03704 0.02025 0.00796 -0.02634
58 3S 0.00030 -0.00437 0.00348 0.00012 -0.00328
59 4PX 0.00231 -0.00311 0.00168 0.00338 -0.00247
60 4PY -0.00315 -0.00043 0.00020 -0.00193 -0.00024
61 4PZ -0.00149 0.00008 -0.00149 -0.00206 0.00001
62 5PX 0.00290 -0.00372 0.00140 0.00223 -0.00238
63 5PY 0.00461 -0.00206 0.00009 0.00310 -0.00119
64 5PZ -0.00130 -0.00085 -0.00188 -0.00088 -0.00055
11 12 13 14 15
11 7PX 0.00280
12 7PY -0.00058 0.00120
13 7PZ -0.00150 -0.00028 0.00446
14 8D 0 -0.00041 0.00031 0.00048 0.00028
15 8D+1 0.00049 -0.00019 0.00069 0.00005 0.00038
16 8D-1 0.00004 0.00024 -0.00013 0.00001 -0.00001
17 8D+2 0.00061 0.00042 -0.00015 0.00029 0.00027
18 8D-2 -0.00009 0.00006 0.00015 0.00011 0.00001
19 9D 0 -0.00046 0.00038 0.00078 0.00030 0.00007
20 9D+1 -0.00054 0.00016 -0.00017 0.00004 -0.00028
21 9D-1 -0.00013 0.00044 -0.00041 0.00009 -0.00013
22 9D+2 -0.00016 0.00077 -0.00089 0.00016 -0.00035
23 9D-2 -0.00048 0.00043 -0.00003 0.00022 -0.00017
24 2 O 1S -0.00073 -0.00248 -0.00197 0.00107 0.00008
25 2S 0.00080 0.00481 0.00352 -0.00216 -0.00020
26 3S -0.00267 0.00789 0.00624 -0.00171 -0.00054
27 4S -0.00214 0.00152 0.00430 0.00044 0.00035
28 5PX -0.00834 0.00678 -0.00049 0.00036 -0.00096
29 5PY 0.00127 -0.01335 0.00101 -0.00530 -0.00028
30 5PZ 0.00593 -0.00500 -0.01424 -0.00018 -0.00127
31 6PX -0.00444 0.00464 -0.00153 0.00031 -0.00083
32 6PY 0.00160 -0.00871 0.00023 -0.00366 -0.00043
33 6PZ 0.00314 -0.00306 -0.01027 -0.00027 -0.00108
34 7PX -0.00110 0.00066 -0.00067 0.00005 -0.00039
35 7PY 0.00066 -0.00112 0.00034 -0.00035 0.00019
36 7PZ 0.00067 -0.00034 -0.00240 -0.00023 -0.00035
37 8D 0 -0.00005 0.00035 -0.00023 0.00018 -0.00003
38 8D+1 -0.00039 0.00019 0.00035 0.00003 0.00001
39 8D-1 -0.00015 -0.00025 0.00059 0.00004 0.00012
40 8D+2 0.00024 0.00048 -0.00019 0.00029 0.00002
41 8D-2 0.00047 0.00013 -0.00025 0.00000 0.00011
42 9D 0 -0.00002 0.00029 -0.00035 0.00021 0.00000
43 9D+1 0.00047 0.00000 -0.00003 -0.00012 0.00006
44 9D-1 0.00011 -0.00044 0.00038 -0.00009 0.00011
45 9D+2 -0.00034 0.00050 0.00020 0.00038 0.00012
46 9D-2 0.00021 0.00047 -0.00017 0.00013 0.00011
47 3 H 1S 0.01473 -0.00311 0.01032 0.00071 0.00856
48 2S 0.00106 0.00016 0.00182 0.00062 0.00079
49 3S -0.00011 -0.00002 0.00024 0.00005 0.00000
50 4PX -0.00099 0.00028 -0.00190 -0.00022 -0.00099
51 4PY -0.00046 0.00033 -0.00032 0.00010 -0.00023
52 4PZ -0.00181 0.00015 0.00057 0.00015 -0.00054
53 5PX 0.00088 -0.00029 -0.00026 -0.00025 0.00020
54 5PY 0.00047 -0.00043 0.00036 -0.00017 0.00023
55 5PZ 0.00007 -0.00012 0.00068 -0.00003 0.00020
56 4 H 1S 0.00947 -0.00252 -0.00629 -0.00041 0.00007
57 2S 0.00299 0.00008 -0.00495 -0.00006 -0.00033
58 3S 0.00046 0.00000 -0.00056 -0.00007 0.00002
59 4PX 0.00094 -0.00009 -0.00081 -0.00007 -0.00005
60 4PY 0.00018 -0.00035 -0.00011 -0.00010 -0.00003
61 4PZ -0.00063 0.00005 -0.00007 0.00004 -0.00006
62 5PX -0.00007 0.00037 -0.00050 0.00008 -0.00010
63 5PY -0.00022 0.00046 -0.00017 0.00015 -0.00006
64 5PZ -0.00005 -0.00019 -0.00015 -0.00006 -0.00007
16 17 18 19 20
16 8D-1 0.00017
17 8D+2 0.00012 0.00084
18 8D-2 0.00004 0.00012 0.00016
19 9D 0 -0.00001 0.00023 0.00009 0.00043
20 9D+1 -0.00004 -0.00021 -0.00008 0.00014 0.00053
21 9D-1 0.00017 0.00019 0.00004 0.00006 0.00011
22 9D+2 0.00008 0.00020 0.00002 0.00035 0.00061
23 9D-2 0.00007 0.00014 0.00020 0.00024 0.00010
24 2 O 1S -0.00005 0.00210 0.00050 -0.00152 -0.00011
25 2S 0.00022 -0.00423 -0.00099 0.00190 0.00041
26 3S 0.00080 -0.00458 -0.00195 0.00321 0.00214
27 4S -0.00003 -0.00047 -0.00014 0.00138 0.00028
28 5PX -0.00118 -0.00109 -0.00582 0.00063 0.00290
29 5PY -0.00210 -0.00932 -0.00193 -0.00661 -0.00087
30 5PZ -0.00656 0.00001 -0.00127 -0.00066 0.00028
31 6PX -0.00117 -0.00061 -0.00331 0.00087 0.00183
32 6PY -0.00167 -0.00652 -0.00132 -0.00375 0.00048
33 6PZ -0.00424 -0.00017 -0.00138 -0.00094 0.00031
34 7PX -0.00015 -0.00024 -0.00047 0.00002 0.00047
35 7PY -0.00025 -0.00048 -0.00013 -0.00029 0.00000
36 7PZ -0.00059 -0.00019 -0.00025 -0.00035 0.00003
37 8D 0 -0.00004 0.00029 0.00000 0.00021 0.00012
38 8D+1 0.00012 -0.00002 -0.00011 0.00000 0.00006
39 8D-1 -0.00013 -0.00008 -0.00002 0.00006 -0.00003
40 8D+2 0.00008 0.00056 0.00024 0.00038 0.00008
41 8D-2 0.00002 0.00024 -0.00006 0.00002 -0.00005
42 9D 0 -0.00006 0.00038 0.00002 0.00013 -0.00005
43 9D+1 -0.00003 -0.00008 0.00005 0.00005 -0.00009
44 9D-1 -0.00017 -0.00022 -0.00004 -0.00006 -0.00008
45 9D+2 0.00024 0.00070 0.00013 0.00014 -0.00018
46 9D-2 0.00010 0.00043 -0.00007 0.00012 -0.00006
47 3 H 1S 0.00046 0.00779 0.00038 0.00046 -0.00797
48 2S 0.00065 0.00158 0.00051 0.00070 0.00012
49 3S 0.00007 0.00002 0.00011 0.00006 0.00003
50 4PX -0.00001 -0.00079 -0.00012 -0.00016 0.00104
51 4PY 0.00004 -0.00001 0.00007 0.00009 0.00017
52 4PZ -0.00014 -0.00071 0.00002 0.00030 0.00076
53 5PX -0.00006 -0.00004 -0.00014 -0.00021 -0.00024
54 5PY -0.00010 -0.00015 -0.00008 -0.00013 -0.00023
55 5PZ -0.00005 -0.00007 -0.00008 0.00005 -0.00012
56 4 H 1S -0.00158 0.00109 0.00315 0.00091 -0.00156
57 2S 0.00019 0.00146 0.00020 -0.00039 0.00035
58 3S 0.00003 0.00014 -0.00007 -0.00011 -0.00001
59 4PX -0.00029 0.00000 0.00022 0.00017 -0.00009
60 4PY -0.00009 -0.00019 0.00006 -0.00010 -0.00003
61 4PZ -0.00009 -0.00005 -0.00036 -0.00014 0.00015
62 5PX 0.00003 0.00020 -0.00016 0.00008 0.00027
63 5PY 0.00013 0.00027 -0.00004 0.00014 0.00018
64 5PZ -0.00012 -0.00019 0.00004 -0.00009 -0.00011
21 22 23 24 25
21 9D-1 0.00026
22 9D+2 0.00036 0.00133
23 9D-2 0.00018 0.00040 0.00041
24 2 O 1S 0.00017 -0.00333 -0.00017 1.04450
25 2S -0.00050 0.00466 0.00046 -0.09060 0.23128
26 3S 0.00047 0.00677 0.00033 -0.12988 0.25953
27 4S -0.00012 0.00064 0.00028 -0.02180 0.03900
28 5PX 0.00032 0.00067 -0.00443 -0.01459 0.03202
29 5PY -0.00459 -0.01028 -0.00585 0.01622 -0.03993
30 5PZ -0.00476 0.00152 -0.00090 0.01103 -0.02544
31 6PX -0.00003 0.00170 -0.00203 -0.01712 0.04041
32 6PY -0.00311 -0.00467 -0.00357 -0.00575 -0.00363
33 6PZ -0.00296 0.00045 -0.00118 0.01115 -0.02787
34 7PX 0.00011 0.00034 -0.00021 0.00033 0.00044
35 7PY -0.00044 -0.00050 -0.00047 -0.00039 -0.00058
36 7PZ -0.00038 0.00020 -0.00017 -0.00020 -0.00044
37 8D 0 0.00009 0.00038 0.00013 0.00040 -0.00043
38 8D+1 0.00011 -0.00012 -0.00011 0.00057 -0.00119
39 8D-1 -0.00017 -0.00024 -0.00010 0.00042 -0.00096
40 8D+2 0.00022 0.00070 0.00043 0.00013 0.00051
41 8D-2 0.00004 0.00013 -0.00007 -0.00062 0.00143
42 9D 0 0.00006 0.00014 0.00012 0.00270 -0.00350
43 9D+1 -0.00008 0.00018 0.00006 -0.00410 0.00904
44 9D-1 -0.00026 -0.00031 -0.00016 -0.00072 0.00085
45 9D+2 0.00031 -0.00016 0.00018 0.00708 -0.01146
46 9D-2 0.00016 0.00018 -0.00001 0.00024 0.00010
47 3 H 1S -0.00222 -0.00824 -0.00364 0.00490 -0.00955
48 2S 0.00060 0.00061 0.00033 0.01026 -0.01575
49 3S 0.00005 0.00004 0.00012 0.00059 -0.00106
50 4PX 0.00032 0.00126 0.00031 -0.00068 0.00136
51 4PY 0.00015 0.00035 0.00026 0.00017 -0.00001
52 4PZ 0.00004 0.00058 0.00034 -0.00069 0.00128
53 5PX -0.00018 -0.00026 -0.00032 -0.00310 0.00467
54 5PY -0.00025 -0.00044 -0.00028 -0.00171 0.00290
55 5PZ -0.00015 -0.00027 -0.00018 -0.00231 0.00369
56 4 H 1S -0.00158 0.00407 0.00357 -0.02915 0.06131
57 2S 0.00064 0.00172 0.00033 0.01261 -0.02008
58 3S 0.00005 0.00009 -0.00010 0.00083 -0.00111
59 4PX -0.00024 0.00063 0.00035 -0.00621 0.01240
60 4PY -0.00014 -0.00009 0.00001 -0.00007 0.00034
61 4PZ -0.00001 -0.00035 -0.00039 0.00415 -0.00833
62 5PX 0.00017 0.00043 -0.00004 0.00193 -0.00174
63 5PY 0.00024 0.00036 0.00008 0.00150 -0.00200
64 5PZ -0.00014 -0.00017 0.00004 -0.00121 0.00090
26 27 28 29 30
26 3S 0.31221
27 4S 0.04982 0.01113
28 5PX 0.09334 0.02057 0.34439
29 5PY -0.06196 -0.01594 -0.02426 0.19677
30 5PZ -0.06848 -0.01455 0.05870 0.01247 0.39486
31 6PX 0.07435 0.01477 0.20195 -0.02789 0.06948
32 6PY -0.01644 -0.00754 -0.02616 0.12254 0.01994
33 6PZ -0.05209 -0.01091 0.06831 0.01438 0.25756
34 7PX 0.00521 0.00103 0.02928 -0.00200 0.00942
35 7PY -0.00251 -0.00074 -0.00524 0.01222 0.00446
36 7PZ -0.00421 -0.00184 0.01098 0.00275 0.03989
37 8D 0 0.00014 0.00022 0.00384 -0.00574 0.00523
38 8D+1 0.00103 0.00044 0.00680 0.00022 -0.00782
39 8D-1 -0.00117 0.00030 0.00114 0.00220 0.00283
40 8D+2 -0.00011 0.00010 -0.00774 -0.01024 0.00120
41 8D-2 0.00181 0.00011 0.00221 -0.00276 0.00124
42 9D 0 -0.00394 -0.00038 0.00412 -0.00519 0.00793
43 9D+1 0.00846 0.00103 -0.00514 -0.00136 0.00185
44 9D-1 -0.00016 0.00014 -0.00085 0.00452 0.00510
45 9D+2 -0.01099 -0.00106 0.00228 -0.00650 -0.00789
46 9D-2 0.00162 0.00038 0.00689 -0.00616 -0.00096
47 3 H 1S -0.02406 0.00233 -0.02957 -0.02069 -0.02522
48 2S -0.01506 -0.00142 -0.02753 -0.01275 -0.03704
49 3S -0.00137 -0.00012 -0.00535 -0.00030 -0.00437
50 4PX 0.00295 -0.00099 0.00177 0.00231 0.00311
51 4PY 0.00028 0.00001 -0.00028 -0.00315 0.00043
52 4PZ 0.00336 0.00117 0.00202 0.00149 0.00008
53 5PX 0.00413 0.00016 0.00160 0.00290 0.00372
54 5PY 0.00222 0.00034 -0.00002 0.00461 0.00206
55 5PZ 0.00447 0.00110 0.00317 0.00130 -0.00085
56 4 H 1S 0.01556 -0.00395 -0.18576 -0.02956 0.12741
57 2S -0.02648 -0.00764 -0.01978 -0.01079 0.01674
58 3S -0.00120 -0.00063 0.00142 -0.00041 0.00140
59 4PX 0.00845 0.00067 -0.01339 -0.00483 0.02040
60 4PY -0.00144 -0.00048 -0.00606 0.00338 0.00376
61 4PZ -0.00573 -0.00049 0.02039 0.00330 0.00309
62 5PX 0.00031 -0.00005 0.00931 -0.00391 0.00135
63 5PY -0.00009 0.00009 0.00513 -0.00506 -0.00410
64 5PZ -0.00063 -0.00019 -0.00202 0.00233 0.00637
31 32 33 34 35
31 6PX 0.12504
32 6PY -0.02022 0.08306
33 6PZ 0.06058 0.01384 0.17219
34 7PX 0.01753 -0.00204 0.00888 0.00280
35 7PY -0.00338 0.00885 0.00249 -0.00058 0.00120
36 7PZ 0.01001 0.00265 0.02678 0.00150 0.00028
37 8D 0 0.00296 -0.00345 0.00349 0.00041 -0.00031
38 8D+1 0.00286 -0.00067 -0.00421 0.00049 -0.00019
39 8D-1 0.00067 0.00139 0.00184 0.00004 0.00024
40 8D+2 -0.00353 -0.00567 -0.00043 -0.00061 -0.00042
41 8D-2 0.00157 -0.00158 0.00084 0.00009 -0.00006
42 9D 0 0.00306 -0.00381 0.00550 0.00046 -0.00038
43 9D+1 -0.00173 0.00042 0.00009 -0.00054 0.00016
44 9D-1 -0.00018 0.00319 0.00310 -0.00013 0.00044
45 9D+2 -0.00028 -0.00645 -0.00425 0.00016 -0.00077
46 9D-2 0.00403 -0.00441 -0.00010 0.00048 -0.00043
47 3 H 1S -0.02277 -0.02296 -0.02135 -0.00947 0.00252
48 2S -0.02025 -0.00796 -0.02634 -0.00299 -0.00008
49 3S -0.00348 -0.00012 -0.00328 -0.00046 0.00000
50 4PX 0.00168 0.00338 0.00247 0.00094 -0.00009
51 4PY 0.00020 -0.00193 0.00024 0.00018 -0.00035
52 4PZ 0.00149 0.00206 0.00001 0.00063 -0.00005
53 5PX 0.00140 0.00223 0.00238 -0.00007 0.00037
54 5PY 0.00009 0.00310 0.00119 -0.00022 0.00046
55 5PZ 0.00188 0.00088 -0.00055 0.00005 0.00019
56 4 H 1S -0.08261 0.00267 0.05807 -0.01473 0.00311
57 2S -0.01080 -0.00533 0.01015 -0.00106 -0.00016
58 3S 0.00079 -0.00024 0.00117 0.00011 0.00002
59 4PX -0.00385 -0.00015 0.01073 -0.00099 0.00028
60 4PY -0.00314 0.00267 0.00187 -0.00046 0.00033
61 4PZ 0.01063 0.00032 0.00456 0.00181 -0.00015
62 5PX 0.00536 -0.00250 0.00176 0.00088 -0.00029
63 5PY 0.00255 -0.00354 -0.00212 0.00047 -0.00043
64 5PZ -0.00047 0.00154 0.00393 -0.00007 0.00012
36 37 38 39 40
36 7PZ 0.00446
37 8D 0 0.00048 0.00028
38 8D+1 -0.00069 -0.00005 0.00038
39 8D-1 0.00013 -0.00001 -0.00001 0.00017
40 8D+2 -0.00015 0.00029 -0.00027 -0.00012 0.00084
41 8D-2 0.00015 0.00011 -0.00001 -0.00004 0.00012
42 9D 0 0.00078 0.00030 -0.00007 0.00001 0.00023
43 9D+1 0.00017 -0.00004 -0.00028 -0.00004 0.00021
44 9D-1 0.00041 -0.00009 -0.00013 0.00017 -0.00019
45 9D+2 -0.00089 0.00016 0.00035 -0.00008 0.00020
46 9D-2 -0.00003 0.00022 0.00017 -0.00007 0.00014
47 3 H 1S -0.00629 -0.00041 -0.00007 0.00158 0.00109
48 2S -0.00495 -0.00006 0.00033 -0.00019 0.00146
49 3S -0.00056 -0.00007 -0.00002 -0.00003 0.00014
50 4PX 0.00081 0.00007 -0.00005 -0.00029 0.00000
51 4PY 0.00011 0.00010 -0.00003 -0.00009 0.00019
52 4PZ -0.00007 0.00004 0.00006 0.00009 -0.00005
53 5PX 0.00050 -0.00008 -0.00010 0.00003 -0.00020
54 5PY 0.00017 -0.00015 -0.00006 0.00013 -0.00027
55 5PZ -0.00015 -0.00006 0.00007 0.00012 -0.00019
56 4 H 1S 0.01032 0.00071 -0.00856 -0.00046 0.00779
57 2S 0.00182 0.00062 -0.00079 -0.00065 0.00158
58 3S 0.00024 0.00005 0.00000 -0.00007 0.00002
59 4PX 0.00190 0.00022 -0.00099 -0.00001 0.00079
60 4PY 0.00032 -0.00010 -0.00023 0.00004 0.00001
61 4PZ 0.00057 0.00015 0.00054 0.00014 -0.00071
62 5PX 0.00026 0.00025 0.00020 -0.00006 0.00004
63 5PY -0.00036 0.00017 0.00023 -0.00010 0.00015
64 5PZ 0.00068 -0.00003 -0.00020 0.00005 -0.00007
41 42 43 44 45
41 8D-2 0.00016
42 9D 0 0.00009 0.00043
43 9D+1 0.00008 -0.00014 0.00053
44 9D-1 -0.00004 -0.00006 0.00011 0.00026
45 9D+2 0.00002 0.00035 -0.00061 -0.00036 0.00133
46 9D-2 0.00020 0.00024 -0.00010 -0.00018 0.00040
47 3 H 1S 0.00315 0.00091 0.00156 0.00158 0.00407
48 2S 0.00020 -0.00039 -0.00035 -0.00064 0.00172
49 3S -0.00007 -0.00011 0.00001 -0.00005 0.00009
50 4PX -0.00022 -0.00017 -0.00009 -0.00024 -0.00063
51 4PY -0.00006 0.00010 -0.00003 -0.00014 0.00009
52 4PZ -0.00036 -0.00014 -0.00015 0.00001 -0.00035
53 5PX 0.00016 -0.00008 0.00027 0.00017 -0.00043
54 5PY 0.00004 -0.00014 0.00018 0.00024 -0.00036
55 5PZ 0.00004 -0.00009 0.00011 0.00014 -0.00017
56 4 H 1S 0.00038 0.00046 0.00797 0.00222 -0.00824
57 2S 0.00051 0.00070 -0.00012 -0.00060 0.00061
58 3S 0.00011 0.00006 -0.00003 -0.00005 0.00004
59 4PX 0.00012 0.00016 0.00104 0.00032 -0.00126
60 4PY -0.00007 -0.00009 0.00017 0.00015 -0.00035
61 4PZ 0.00002 0.00030 -0.00076 -0.00004 0.00058
62 5PX 0.00014 0.00021 -0.00024 -0.00018 0.00026
63 5PY 0.00008 0.00013 -0.00023 -0.00025 0.00044
64 5PZ -0.00008 0.00005 0.00012 0.00015 -0.00027
46 47 48 49 50
46 9D-2 0.00041
47 3 H 1S 0.00357 0.21012
48 2S 0.00033 0.01696 0.01020
49 3S -0.00010 -0.00036 0.00085 0.00014
50 4PX -0.00035 -0.02370 -0.00131 0.00004 0.00302
51 4PY -0.00001 -0.00519 -0.00022 0.00004 0.00054
52 4PZ -0.00039 -0.01591 -0.00075 0.00012 0.00159
53 5PX 0.00004 0.00532 -0.00071 -0.00015 -0.00046
54 5PY -0.00008 0.00498 -0.00049 -0.00008 -0.00057
55 5PZ 0.00004 0.00400 -0.00024 -0.00006 -0.00053
56 4 H 1S -0.00364 0.01135 -0.00164 0.00115 0.00041
57 2S 0.00033 -0.00164 0.00348 0.00012 0.00156
58 3S 0.00012 0.00115 0.00012 -0.00006 0.00004
59 4PX -0.00031 -0.00041 -0.00156 -0.00004 0.00020
60 4PY -0.00026 -0.00084 -0.00029 0.00004 0.00012
61 4PZ 0.00034 -0.00183 -0.00118 -0.00028 0.00007
62 5PX 0.00032 -0.00218 0.00008 -0.00012 0.00040
63 5PY 0.00028 -0.00124 0.00074 0.00000 0.00021
64 5PZ -0.00018 -0.00142 -0.00115 -0.00004 0.00004
51 52 53 54 55
51 4PY 0.00022
52 4PZ 0.00037 0.00173
53 5PX -0.00024 -0.00060 0.00049
54 5PY -0.00024 -0.00035 0.00035 0.00036
55 5PZ -0.00017 -0.00016 0.00020 0.00023 0.00025
56 4 H 1S 0.00084 -0.00183 0.00218 0.00124 -0.00142
57 2S 0.00029 -0.00118 -0.00008 -0.00074 -0.00115
58 3S -0.00004 -0.00028 0.00012 0.00000 -0.00004
59 4PX 0.00012 -0.00007 0.00040 0.00021 -0.00004
60 4PY -0.00002 0.00007 0.00007 0.00010 -0.00003
61 4PZ -0.00007 0.00012 -0.00008 -0.00006 0.00007
62 5PX 0.00007 0.00008 -0.00008 -0.00019 -0.00007
63 5PY 0.00010 0.00006 -0.00019 -0.00025 -0.00009
64 5PZ 0.00003 0.00007 0.00007 0.00009 -0.00001
56 57 58 59 60
56 4 H 1S 0.21012
57 2S 0.01696 0.01020
58 3S -0.00036 0.00085 0.00014
59 4PX 0.02370 0.00131 -0.00004 0.00302
60 4PY 0.00519 0.00022 -0.00004 0.00054 0.00022
61 4PZ -0.01591 -0.00075 0.00012 -0.00159 -0.00037
62 5PX -0.00532 0.00071 0.00015 -0.00046 -0.00024
63 5PY -0.00498 0.00049 0.00008 -0.00057 -0.00024
64 5PZ 0.00400 -0.00024 -0.00006 0.00053 0.00017
61 62 63 64
61 4PZ 0.00173
62 5PX 0.00060 0.00049
63 5PY 0.00035 0.00035 0.00036
64 5PZ -0.00016 -0.00020 -0.00023 0.00025
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.08899
2 2S -0.04080 0.46257
3 3S -0.04775 0.41120 0.62442
4 4S -0.00305 0.03027 0.07270 0.02227
5 5PX 0.00000 0.00000 0.00000 0.00000 0.68878
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 0.20247
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 0.00765
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 2 O 1S 0.00000 0.00000 0.00082 0.00019 0.00000
25 2S 0.00000 -0.00049 -0.00985 -0.00190 0.00000
26 3S 0.00082 -0.00985 -0.03987 -0.00824 0.00000
27 4S 0.00019 -0.00190 -0.00824 -0.00180 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00064
29 5PY -0.00004 0.00211 0.00429 -0.00054 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00404
32 6PY 0.00123 -0.01022 -0.02503 -0.00428 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00135
35 7PY 0.00027 -0.00282 -0.00829 -0.00177 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 8D 0 0.00000 0.00017 0.00017 -0.00001 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 -0.00001 0.00058 0.00080 0.00001 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00039
42 9D 0 0.00015 -0.00078 -0.00128 -0.00013 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00055 -0.00333 -0.00467 -0.00010 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00181
47 3 H 1S -0.00282 0.03585 0.01527 -0.00347 0.08425
48 2S 0.00162 -0.01416 -0.03412 -0.01256 0.00344
49 3S 0.00005 -0.00040 -0.00095 -0.00099 -0.00003
50 4PX -0.00103 0.00900 0.00538 0.00012 0.00509
51 4PY 0.00000 0.00005 -0.00020 -0.00002 0.00102
52 4PZ -0.00046 0.00405 0.00245 0.00006 0.01039
53 5PX 0.00029 -0.00124 0.00031 -0.00003 0.00150
54 5PY 0.00005 -0.00032 -0.00002 0.00001 -0.00023
55 5PZ 0.00012 -0.00043 0.00042 0.00008 -0.00028
56 4 H 1S 0.00001 -0.00030 -0.00417 0.00109 -0.00059
57 2S 0.00043 -0.00406 -0.00866 -0.00150 -0.00172
58 3S 0.00003 -0.00029 -0.00084 -0.00015 -0.00010
59 4PX 0.00000 -0.00002 -0.00026 0.00009 -0.00001
60 4PY 0.00000 0.00000 -0.00005 0.00000 0.00001
61 4PZ 0.00000 -0.00001 -0.00020 -0.00007 -0.00002
62 5PX 0.00013 -0.00106 -0.00169 -0.00006 0.00008
63 5PY 0.00014 -0.00136 -0.00186 -0.00028 0.00000
64 5PZ 0.00006 -0.00056 -0.00122 -0.00029 -0.00014
6 7 8 9 10
6 5PY 0.39355
7 5PZ 0.00000 0.78972
8 6PX 0.00000 0.00000 0.25008
9 6PY 0.12285 0.00000 0.00000 0.16612
10 6PZ 0.00000 0.25821 0.00000 0.00000 0.34439
11 7PX 0.00000 0.00000 0.02001 0.00000 0.00000
12 7PY 0.00320 0.00000 0.00000 0.01010 0.00000
13 7PZ 0.00000 0.01043 0.00000 0.00000 0.03057
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 2 O 1S -0.00004 0.00000 0.00000 0.00123 0.00000
25 2S 0.00211 0.00000 0.00000 -0.01022 0.00000
26 3S 0.00429 0.00000 0.00000 -0.02503 0.00000
27 4S -0.00054 0.00000 0.00000 -0.00428 0.00000
28 5PX 0.00000 0.00000 -0.00404 0.00000 0.00000
29 5PY 0.02990 0.00000 0.00000 0.05480 0.00000
30 5PZ 0.00000 -0.00084 0.00000 0.00000 -0.00648
31 6PX 0.00000 0.00000 -0.01061 0.00000 0.00000
32 6PY 0.05480 0.00000 0.00000 0.06012 0.00000
33 6PZ 0.00000 -0.00648 0.00000 0.00000 -0.02084
34 7PX 0.00000 0.00000 -0.00337 0.00000 0.00000
35 7PY -0.00008 0.00000 0.00000 -0.00119 0.00000
36 7PZ 0.00000 -0.00230 0.00000 0.00000 -0.00778
37 8D 0 0.00067 0.00000 0.00000 0.00032 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00044 0.00000 0.00000 0.00097
40 8D+2 0.00203 0.00000 0.00000 0.00100 0.00000
41 8D-2 0.00000 0.00000 0.00076 0.00000 0.00000
42 9D 0 0.00144 0.00000 0.00000 0.00025 0.00000
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51 4PY 0.00001 0.00013 0.00001 -0.00001 0.00004
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44 9D-1 0.00007 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00009 0.00000 -0.00004 0.00000
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47 3 H 1S 0.00004 0.00195 0.00004 -0.00002 -0.00570
48 2S 0.00001 0.00004 0.00001 -0.00001 0.00002
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4PX 0.00000 -0.00002 0.00001 0.00008 -0.00001
51 4PY 0.00001 0.00000 0.00003 -0.00001 -0.00002
52 4PZ 0.00000 0.00023 0.00000 0.00022 0.00038
53 5PX 0.00000 0.00000 0.00000 0.00007 -0.00005
54 5PY -0.00001 0.00001 -0.00001 0.00001 0.00001
55 5PZ 0.00000 0.00000 0.00000 0.00002 -0.00006
56 4 H 1S 0.00004 -0.00003 0.00012 -0.00018 0.00017
57 2S -0.00001 -0.00005 0.00001 0.00006 -0.00003
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
59 4PX 0.00001 0.00000 0.00000 -0.00001 0.00000
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61 4PZ 0.00000 0.00000 0.00001 -0.00003 -0.00001
62 5PX 0.00000 -0.00002 0.00001 0.00000 0.00002
63 5PY 0.00000 0.00000 0.00000 0.00000 -0.00003
64 5PZ 0.00001 0.00000 0.00000 -0.00002 0.00002
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27 4S 0.00000 -0.00010 0.00000 -0.00305 0.03027
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47 3 H 1S -0.00035 -0.00418 -0.00086 0.00001 -0.00030
48 2S 0.00002 0.00008 0.00002 0.00043 -0.00406
49 3S 0.00000 0.00000 0.00000 0.00003 -0.00029
50 4PX -0.00004 0.00059 0.00000 0.00000 -0.00002
51 4PY 0.00009 -0.00010 0.00022 0.00000 0.00000
52 4PZ 0.00000 -0.00017 -0.00005 0.00000 -0.00001
53 5PX 0.00001 -0.00012 -0.00002 0.00013 -0.00106
54 5PY -0.00010 0.00007 -0.00016 0.00014 -0.00136
55 5PZ -0.00002 0.00002 0.00001 0.00006 -0.00056
56 4 H 1S 0.00035 -0.00103 0.00116 -0.00282 0.03585
57 2S -0.00010 -0.00032 0.00008 0.00162 -0.01416
58 3S 0.00000 0.00000 0.00000 0.00005 -0.00040
59 4PX 0.00004 -0.00018 0.00000 -0.00103 0.00900
60 4PY 0.00003 0.00001 0.00000 0.00000 0.00005
61 4PZ 0.00000 -0.00004 0.00006 -0.00046 0.00405
62 5PX -0.00002 -0.00017 0.00001 0.00029 -0.00124
63 5PY -0.00003 0.00005 0.00002 0.00005 -0.00032
64 5PZ 0.00005 -0.00002 -0.00001 0.00012 -0.00043
26 27 28 29 30
26 3S 0.62442
27 4S 0.07270 0.02227
28 5PX 0.00000 0.00000 0.68878
29 5PY 0.00000 0.00000 0.00000 0.39355
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.78972
31 6PX 0.00000 0.00000 0.20247 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.12285 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.25821
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36 7PZ 0.00000 0.00000 0.00000 0.00000 0.01043
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47 3 H 1S -0.00417 0.00109 -0.00059 -0.00085 -0.00034
48 2S -0.00866 -0.00150 -0.00172 -0.00164 -0.00155
49 3S -0.00084 -0.00015 -0.00010 -0.00001 -0.00005
50 4PX -0.00026 0.00009 -0.00001 -0.00006 -0.00003
51 4PY -0.00005 0.00000 0.00001 0.00015 -0.00001
52 4PZ -0.00020 -0.00007 -0.00002 -0.00003 0.00000
53 5PX -0.00169 -0.00006 0.00008 -0.00038 -0.00016
54 5PY -0.00186 -0.00028 0.00000 -0.00071 -0.00018
55 5PZ -0.00122 -0.00029 -0.00014 -0.00011 -0.00007
56 4 H 1S 0.01527 -0.00347 0.08425 0.00298 0.03873
57 2S -0.03412 -0.01256 0.00344 0.00042 0.00195
58 3S -0.00095 -0.00099 -0.00003 0.00000 0.00002
59 4PX 0.00538 0.00012 0.00509 0.00082 0.01040
60 4PY -0.00020 -0.00002 0.00102 0.00116 0.00043
61 4PZ 0.00245 0.00006 0.01039 0.00037 0.00012
62 5PX 0.00031 -0.00003 0.00150 0.00018 0.00018
63 5PY -0.00002 0.00001 -0.00023 -0.00180 -0.00012
64 5PZ 0.00042 0.00008 -0.00028 0.00007 0.00175
31 32 33 34 35
31 6PX 0.25008
32 6PY 0.00000 0.16612
33 6PZ 0.00000 0.00000 0.34439
34 7PX 0.02001 0.00000 0.00000 0.00559
35 7PY 0.00000 0.01010 0.00000 0.00000 0.00241
36 7PZ 0.00000 0.00000 0.03057 0.00000 0.00000
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41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 2S -0.00594 -0.00480 -0.00518 -0.00162 -0.00009
49 3S -0.00035 -0.00002 -0.00022 -0.00015 0.00000
50 4PX 0.00002 -0.00075 -0.00018 0.00014 0.00001
51 4PY -0.00004 0.00064 -0.00004 -0.00002 0.00001
52 4PZ -0.00011 -0.00031 0.00000 -0.00003 0.00000
53 5PX 0.00044 -0.00102 -0.00036 -0.00006 -0.00015
54 5PY -0.00004 -0.00125 -0.00037 0.00009 0.00006
55 5PZ -0.00028 -0.00027 -0.00024 -0.00001 -0.00005
56 4 H 1S 0.08383 -0.00060 0.03950 0.00842 -0.00040
57 2S 0.00694 0.00076 0.00437 0.00086 0.00003
58 3S -0.00010 0.00001 0.00010 -0.00004 0.00000
59 4PX -0.00033 0.00002 0.00495 -0.00027 -0.00001
60 4PY 0.00048 0.00198 0.00019 0.00001 0.00013
61 4PZ 0.00490 0.00003 0.00212 0.00013 0.00000
62 5PX 0.00400 0.00029 0.00063 0.00102 0.00002
63 5PY -0.00030 -0.00443 -0.00017 -0.00003 -0.00062
64 5PZ -0.00017 0.00012 0.00408 -0.00001 0.00001
36 37 38 39 40
36 7PZ 0.00892
37 8D 0 0.00000 0.00057
38 8D+1 0.00000 0.00000 0.00075
39 8D-1 0.00000 0.00000 0.00000 0.00033
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00168
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00031 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 -0.00029 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00017 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00021
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S -0.00138 0.00001 0.00000 0.00004 -0.00003
48 2S -0.00179 0.00000 0.00000 -0.00001 -0.00005
49 3S -0.00012 0.00000 0.00000 0.00000 0.00000
50 4PX -0.00003 0.00000 0.00000 0.00001 0.00000
51 4PY -0.00001 0.00000 0.00000 0.00000 0.00001
52 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000
53 5PX -0.00007 0.00000 0.00000 0.00000 -0.00002
54 5PY -0.00005 0.00000 0.00000 0.00000 0.00000
55 5PZ -0.00013 0.00000 0.00000 0.00001 0.00000
56 4 H 1S 0.00395 -0.00002 0.00303 0.00004 0.00195
57 2S 0.00099 0.00000 0.00003 0.00001 0.00004
58 3S 0.00006 0.00000 0.00000 0.00000 0.00000
59 4PX 0.00014 0.00006 0.00034 0.00000 -0.00002
60 4PY 0.00001 -0.00001 0.00004 0.00001 0.00000
61 4PZ 0.00019 0.00006 -0.00003 0.00000 0.00023
62 5PX 0.00005 0.00002 0.00001 0.00000 0.00000
63 5PY -0.00002 0.00000 0.00000 -0.00001 0.00001
64 5PZ 0.00091 0.00000 0.00002 0.00000 0.00000
41 42 43 44 45
41 8D-2 0.00032
42 9D 0 0.00000 0.00087
43 9D+1 0.00000 0.00000 0.00107
44 9D-1 0.00000 0.00000 0.00000 0.00052
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00266
46 9D-2 0.00021 0.00000 0.00000 0.00000 0.00000
47 3 H 1S 0.00012 -0.00018 0.00017 0.00035 -0.00103
48 2S 0.00001 0.00006 -0.00003 -0.00010 -0.00032
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4PX 0.00000 -0.00001 0.00000 0.00004 -0.00018
51 4PY 0.00000 0.00002 0.00001 0.00003 0.00001
52 4PZ 0.00001 -0.00003 -0.00001 0.00000 -0.00004
53 5PX 0.00001 0.00000 0.00002 -0.00002 -0.00017
54 5PY 0.00000 0.00000 -0.00003 -0.00003 0.00005
55 5PZ 0.00000 -0.00002 0.00002 0.00005 -0.00002
56 4 H 1S 0.00004 -0.00002 -0.00570 -0.00035 -0.00418
57 2S 0.00001 -0.00001 0.00002 0.00002 0.00008
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
59 4PX 0.00001 0.00008 -0.00001 -0.00004 0.00059
60 4PY 0.00003 -0.00001 -0.00002 0.00009 -0.00010
61 4PZ 0.00000 0.00022 0.00038 0.00000 -0.00017
62 5PX 0.00000 0.00007 -0.00005 0.00001 -0.00012
63 5PY -0.00001 0.00001 0.00001 -0.00010 0.00007
64 5PZ 0.00000 0.00002 -0.00006 -0.00002 0.00002
46 47 48 49 50
46 9D-2 0.00082
47 3 H 1S 0.00116 0.42023
48 2S 0.00008 0.02322 0.02039
49 3S 0.00000 -0.00022 0.00120 0.00027
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00604
51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 4PZ 0.00006 0.00000 0.00000 0.00000 0.00000
53 5PX 0.00001 0.00000 0.00000 0.00000 -0.00043
54 5PY 0.00002 0.00000 0.00000 0.00000 0.00000
55 5PZ -0.00001 0.00000 0.00000 0.00000 0.00000
56 4 H 1S -0.00086 0.00016 -0.00031 0.00040 0.00000
57 2S 0.00002 -0.00031 0.00200 0.00011 -0.00016
58 3S 0.00000 0.00040 0.00011 -0.00008 0.00000
59 4PX 0.00000 0.00000 -0.00016 0.00000 0.00000
60 4PY 0.00022 -0.00001 -0.00003 0.00000 0.00000
61 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000
62 5PX -0.00002 -0.00059 0.00004 -0.00004 -0.00004
63 5PY -0.00016 -0.00038 0.00046 0.00000 -0.00004
64 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 4PY 0.00045
52 4PZ 0.00000 0.00345
53 5PX 0.00000 0.00000 0.00099
54 5PY -0.00023 0.00000 0.00000 0.00071
55 5PZ 0.00000 -0.00015 0.00000 0.00000 0.00050
56 4 H 1S -0.00001 0.00000 -0.00059 -0.00038 0.00000
57 2S -0.00003 0.00000 0.00004 0.00046 0.00000
58 3S 0.00000 0.00000 -0.00004 0.00000 0.00000
59 4PX 0.00000 0.00000 -0.00004 -0.00004 0.00000
60 4PY 0.00000 0.00000 -0.00001 -0.00001 0.00000
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001
62 5PX -0.00001 0.00000 0.00001 0.00013 0.00000
63 5PY -0.00001 0.00000 0.00013 0.00007 0.00000
64 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000
56 57 58 59 60
56 4 H 1S 0.42023
57 2S 0.02322 0.02039
58 3S -0.00022 0.00120 0.00027
59 4PX 0.00000 0.00000 0.00000 0.00604
60 4PY 0.00000 0.00000 0.00000 0.00000 0.00045
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PX 0.00000 0.00000 0.00000 -0.00043 0.00000
63 5PY 0.00000 0.00000 0.00000 0.00000 -0.00023
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64
61 4PZ 0.00345
62 5PX 0.00000 0.00099
63 5PY 0.00000 0.00000 0.00071
64 5PZ -0.00015 0.00000 0.00000 0.00050
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.99917 0.99958 0.99958 0.00000
2 2S 0.86143 0.43072 0.43072 0.00000
3 3S 0.93900 0.46950 0.46950 0.00000
4 4S 0.08565 0.04283 0.04283 0.00000
5 5PX 0.99774 0.49887 0.49887 0.00000
6 5PY 0.61861 0.30931 0.30931 0.00000
7 5PZ 1.10220 0.55110 0.55110 0.00000
8 6PX 0.54571 0.27286 0.27286 0.00000
9 6PY 0.35787 0.17894 0.17894 0.00000
10 6PZ 0.64818 0.32409 0.32409 0.00000
11 7PX 0.03227 0.01614 0.01614 0.00000
12 7PY 0.00145 0.00072 0.00072 0.00000
13 7PZ 0.03898 0.01949 0.01949 0.00000
14 8D 0 0.00240 0.00120 0.00120 0.00000
15 8D+1 0.00391 0.00196 0.00196 0.00000
16 8D-1 0.00214 0.00107 0.00107 0.00000
17 8D+2 0.00870 0.00435 0.00435 0.00000
18 8D-2 0.00198 0.00099 0.00099 0.00000
19 9D 0 0.00101 0.00051 0.00051 0.00000
20 9D+1 -0.00455 -0.00227 -0.00227 0.00000
21 9D-1 0.00570 0.00285 0.00285 0.00000
22 9D+2 -0.00585 -0.00293 -0.00293 0.00000
23 9D-2 0.00530 0.00265 0.00265 0.00000
24 2 O 1S 1.99917 0.99958 0.99958 0.00000
25 2S 0.86143 0.43072 0.43072 0.00000
26 3S 0.93900 0.46950 0.46950 0.00000
27 4S 0.08565 0.04283 0.04283 0.00000
28 5PX 0.99774 0.49887 0.49887 0.00000
29 5PY 0.61861 0.30931 0.30931 0.00000
30 5PZ 1.10220 0.55110 0.55110 0.00000
31 6PX 0.54571 0.27286 0.27286 0.00000
32 6PY 0.35787 0.17894 0.17894 0.00000
33 6PZ 0.64818 0.32409 0.32409 0.00000
34 7PX 0.03227 0.01614 0.01614 0.00000
35 7PY 0.00145 0.00072 0.00072 0.00000
36 7PZ 0.03898 0.01949 0.01949 0.00000
37 8D 0 0.00240 0.00120 0.00120 0.00000
38 8D+1 0.00391 0.00196 0.00196 0.00000
39 8D-1 0.00214 0.00107 0.00107 0.00000
40 8D+2 0.00870 0.00435 0.00435 0.00000
41 8D-2 0.00198 0.00099 0.00099 0.00000
42 9D 0 0.00101 0.00051 0.00051 0.00000
43 9D+1 -0.00455 -0.00227 -0.00227 0.00000
44 9D-1 0.00570 0.00285 0.00285 0.00000
45 9D+2 -0.00585 -0.00293 -0.00293 0.00000
46 9D-2 0.00530 0.00265 0.00265 0.00000
47 3 H 1S 0.71831 0.35915 0.35915 0.00000
48 2S -0.03079 -0.01540 -0.01540 0.00000
49 3S -0.00292 -0.00146 -0.00146 0.00000
50 4PX 0.03944 0.01972 0.01972 0.00000
51 4PY 0.00635 0.00318 0.00318 0.00000
52 4PZ 0.02752 0.01376 0.01376 0.00000
53 5PX 0.00264 0.00132 0.00132 0.00000
54 5PY -0.01327 -0.00664 -0.00664 0.00000
55 5PZ 0.00371 0.00185 0.00185 0.00000
56 4 H 1S 0.71831 0.35915 0.35915 0.00000
57 2S -0.03079 -0.01540 -0.01540 0.00000
58 3S -0.00292 -0.00146 -0.00146 0.00000
59 4PX 0.03944 0.01972 0.01972 0.00000
60 4PY 0.00635 0.00318 0.00318 0.00000
61 4PZ 0.02752 0.01376 0.01376 0.00000
62 5PX 0.00264 0.00132 0.00132 0.00000
63 5PY -0.01327 -0.00664 -0.00664 0.00000
64 5PZ 0.00371 0.00185 0.00185 0.00000
Condensed to atoms (all electrons):
1 2 3 4
1 O 8.034726 -0.035667 0.329244 -0.079286
2 O -0.035667 8.034726 -0.079286 0.329244
3 H 0.329244 -0.079286 0.499845 0.001182
4 H -0.079286 0.329244 0.001182 0.499845
Atomic-Atomic Spin Densities.
1 2 3 4
1 O 0.000000 0.000000 0.000000 0.000000
2 O 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 O -0.249016 0.000000
2 O -0.249016 0.000000
3 H 0.249016 0.000000
4 H 0.249016 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O 0.000000 0.000000
2 O 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 66.1718
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 1.9021 Tot= 1.9021
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -9.5872 YY= -11.3886 ZZ= -11.7198
XY= 3.0724 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.3114 YY= -0.4901 ZZ= -0.8213
XY= 3.0724 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2084 XYY= 0.0000
XXY= 0.0000 XXZ= 1.5960 XZZ= 0.0000 YZZ= 0.0000
YYZ= 2.0462 XYZ= 1.8198
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -10.2185 YYYY= -45.1419 ZZZZ= -11.0492 XXXY= 0.4899
XXXZ= 0.0000 YYYX= 1.3652 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -8.4311 XXZZ= -3.1783 YYZZ= -10.0034
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1672
N-N= 3.690322761405D+01 E-N=-4.318877699336D+02 KE= 1.505505075469D+02
Symmetry A KE= 7.703776292476D+01
Symmetry B KE= 7.351274462215D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -20.642194 29.203207
2 O -20.641905 29.207300
3 O -1.483371 2.603325
4 O -1.218840 2.923267
5 O -0.718100 1.972701
6 O -0.712895 2.057877
7 O -0.612887 2.257886
8 O -0.518903 2.481762
9 O -0.487366 2.567929
10 V 0.039105 0.126275
11 V 0.049689 0.134101
12 V 0.134608 0.497819
13 V 0.168430 0.340511
14 V 0.199700 0.759777
15 V 0.213496 0.378644
16 V 0.231759 0.452484
17 V 0.233977 0.341866
18 V 0.242489 0.401963
19 V 0.282765 0.878096
20 V 0.314113 2.186117
21 V 0.353510 0.516473
22 V 0.421220 0.664550
23 V 0.425814 0.697852
24 V 0.454511 0.560055
25 V 0.482055 0.816531
26 V 0.499845 0.714477
27 V 0.631968 1.351207
28 V 0.653126 1.415276
29 V 0.843659 1.427381
30 V 0.887267 1.501193
31 V 1.055915 1.377145
32 V 1.064152 1.440381
33 V 1.070786 1.486255
34 V 1.146295 1.746692
35 V 1.179661 1.729415
36 V 1.239609 1.923182
37 V 1.285904 2.392247
38 V 1.312987 2.355828
39 V 1.431329 3.092436
40 V 1.446072 3.108490
41 V 1.517783 2.759940
42 V 1.539192 3.157636
43 V 1.690307 3.234939
44 V 1.771615 3.507578
45 V 2.053440 2.496735
46 V 2.076209 2.440795
47 V 2.129560 3.288970
48 V 2.196450 3.075371
49 V 2.290496 3.525716
50 V 2.403747 4.354047
51 V 2.548499 4.845135
52 V 2.711548 4.159603
53 V 2.856933 3.981874
54 V 3.384714 4.583087
55 V 3.529749 4.737020
56 V 3.546332 4.903394
57 V 3.641187 4.988530
58 V 3.664134 4.912145
59 V 3.669437 4.926795
60 V 3.783703 5.096224
61 V 3.790172 5.115396
62 V 4.068854 5.465250
63 V 4.125329 5.642040
64 V 4.325457 5.864861
Total kinetic energy from orbitals= 1.505505075469D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 O(17) 0.00000 0.00000 0.00000 0.00000
2 O(17) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 18:55:43 2019, MaxMem= 13421772800 cpu: 4.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H2O2\LOOS\04-Apr-2019
\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\O\O,1,1.4458278
4\H,1,0.9672488,2,100.44937014\H,2,0.9672488,1,100.44937014,3,112.3367
9746,0\\Version=ES64L-G09RevD.01\State=1-A\HF=-150.8018634\MP2=-151.21
77258\MP3=-151.2230938\PUHF=-150.8018634\PMP2-0=-151.2177258\MP4SDQ=-1
51.2302207\CCSD=-151.229811\CCSD(T)=-151.242832\RMSD=4.668e-09\PG=C02
[X(H2O2)]\\@
MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD
HIS ELECTRICAL DISCOVERIES WERE, REPLIED
"AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE
ABLE TO TAX THEM."
Job cpu time: 0 days 0 hours 38 minutes 5.0 seconds.
File lengths (MBytes): RWF= 120 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 18:55:44 2019.
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