4767 lines
314 KiB
Plaintext
4767 lines
314 KiB
Plaintext
|
Entering Gaussian System, Link 0=g09
|
||
|
Input=OH.inp
|
||
|
Output=OH.out
|
||
|
Initial command:
|
||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-49611.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
|
||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 49612.
|
||
|
|
||
|
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
|
||
|
30-Mar-2019
|
||
|
******************************************
|
||
|
-------------------------------------
|
||
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
||
|
-------------------------------------
|
||
|
1/38=1/1;
|
||
|
2/12=2,17=6,18=5,40=1/2;
|
||
|
3/5=16,6=2,11=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 Sat Mar 30 15:58:54 2019, MaxMem= 0 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||
|
--
|
||
|
G2
|
||
|
--
|
||
|
Symbolic Z-matrix:
|
||
|
Charge = 0 Multiplicity = 2
|
||
|
O
|
||
|
H 1 ROH
|
||
|
Variables:
|
||
|
ROH 0.97613
|
||
|
|
||
|
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
|
||
|
NMic= 0 NMicF= 0.
|
||
|
Isotopes and Nuclear Properties:
|
||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||
|
in nuclear magnetons)
|
||
|
|
||
|
Atom 1 2
|
||
|
IAtWgt= 16 1
|
||
|
AtmWgt= 15.9949146 1.0078250
|
||
|
NucSpn= 0 1
|
||
|
AtZEff= 0.0000000 0.0000000
|
||
|
NQMom= 0.0000000 0.0000000
|
||
|
NMagM= 0.0000000 2.7928460
|
||
|
AtZNuc= 8.0000000 1.0000000
|
||
|
Leave Link 101 at Sat Mar 30 15:58:54 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||
|
Input orientation:
|
||
|
---------------------------------------------------------------------
|
||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||
|
Number Number Type X Y Z
|
||
|
---------------------------------------------------------------------
|
||
|
1 8 0 0.000000 0.000000 0.000000
|
||
|
2 1 0 0.000000 0.000000 0.976133
|
||
|
---------------------------------------------------------------------
|
||
|
Stoichiometry HO(2)
|
||
|
Framework group C*V[C*(HO)]
|
||
|
Deg. of freedom 1
|
||
|
Full point group C*V NOp 4
|
||
|
Largest Abelian subgroup C2V NOp 4
|
||
|
Largest concise Abelian subgroup C1 NOp 1
|
||
|
Standard orientation:
|
||
|
---------------------------------------------------------------------
|
||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||
|
Number Number Type X Y Z
|
||
|
---------------------------------------------------------------------
|
||
|
1 8 0 0.000000 0.000000 0.108459
|
||
|
2 1 0 0.000000 0.000000 -0.867674
|
||
|
---------------------------------------------------------------------
|
||
|
Rotational constants (GHZ): 0.0000000 559.4364579 559.4364579
|
||
|
Leave Link 202 at Sat Mar 30 15:58:54 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||
|
Standard basis: CC-pVQZ (5D, 7F)
|
||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||
|
Ernie: 3 primitive shells out of 45 were deleted.
|
||
|
AO basis set (Overlap normalization):
|
||
|
Atom O1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.204958291676
|
||
|
0.6142000000D+05 0.1555184099D-03
|
||
|
0.9199000000D+04 0.1184405834D-02
|
||
|
0.2091000000D+04 0.6248769097D-02
|
||
|
0.5909000000D+03 0.2559127665D-01
|
||
|
0.1923000000D+03 0.8775669353D-01
|
||
|
0.6932000000D+02 0.2307291002D+00
|
||
|
0.2697000000D+02 0.4428043050D+00
|
||
|
0.1110000000D+02 0.3336804620D+00
|
||
|
Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.204958291676
|
||
|
0.9199000000D+04 -0.7858278867D-05
|
||
|
0.5909000000D+03 -0.4745929019D-03
|
||
|
0.1923000000D+03 -0.2159162994D-02
|
||
|
0.6932000000D+02 -0.2375420471D-01
|
||
|
0.2697000000D+02 -0.1019215293D+00
|
||
|
0.1110000000D+02 -0.4532285868D+00
|
||
|
0.4682000000D+01 -0.4847930118D+00
|
||
|
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.204958291676
|
||
|
0.1428000000D+01 0.1000000000D+01
|
||
|
Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.204958291676
|
||
|
0.5547000000D+00 0.1000000000D+01
|
||
|
Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.204958291676
|
||
|
0.2067000000D+00 0.1000000000D+01
|
||
|
Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.204958291676
|
||
|
0.6342000000D+02 0.3132750252D-01
|
||
|
0.1466000000D+02 0.2166542485D+00
|
||
|
0.4459000000D+01 0.8352428422D+00
|
||
|
Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.204958291676
|
||
|
0.1531000000D+01 0.1000000000D+01
|
||
|
Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.204958291676
|
||
|
0.5302000000D+00 0.1000000000D+01
|
||
|
Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.204958291676
|
||
|
0.1750000000D+00 0.1000000000D+01
|
||
|
Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.204958291676
|
||
|
0.3775000000D+01 0.1000000000D+01
|
||
|
Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.204958291676
|
||
|
0.1300000000D+01 0.1000000000D+01
|
||
|
Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.204958291676
|
||
|
0.4440000000D+00 0.1000000000D+01
|
||
|
Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.204958291676
|
||
|
0.2666000000D+01 0.1000000000D+01
|
||
|
Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.204958291676
|
||
|
0.8590000000D+00 0.1000000000D+01
|
||
|
Atom O1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.204958291676
|
||
|
0.1846000000D+01 0.1000000000D+01
|
||
|
Atom H2 Shell 16 S 3 bf 56 - 56 0.000000000000 0.000000000000 -1.639666333411
|
||
|
0.8264000000D+02 0.2295075779D-01
|
||
|
0.1241000000D+02 0.1755401181D+00
|
||
|
0.2824000000D+01 0.8647035510D+00
|
||
|
Atom H2 Shell 17 S 1 bf 57 - 57 0.000000000000 0.000000000000 -1.639666333411
|
||
|
0.7977000000D+00 0.1000000000D+01
|
||
|
Atom H2 Shell 18 S 1 bf 58 - 58 0.000000000000 0.000000000000 -1.639666333411
|
||
|
0.2581000000D+00 0.1000000000D+01
|
||
|
Atom H2 Shell 19 S 1 bf 59 - 59 0.000000000000 0.000000000000 -1.639666333411
|
||
|
0.8989000000D-01 0.1000000000D+01
|
||
|
Atom H2 Shell 20 P 1 bf 60 - 62 0.000000000000 0.000000000000 -1.639666333411
|
||
|
0.2292000000D+01 0.1000000000D+01
|
||
|
Atom H2 Shell 21 P 1 bf 63 - 65 0.000000000000 0.000000000000 -1.639666333411
|
||
|
0.8380000000D+00 0.1000000000D+01
|
||
|
Atom H2 Shell 22 P 1 bf 66 - 68 0.000000000000 0.000000000000 -1.639666333411
|
||
|
0.2920000000D+00 0.1000000000D+01
|
||
|
Atom H2 Shell 23 D 1 bf 69 - 73 0.000000000000 0.000000000000 -1.639666333411
|
||
|
0.2062000000D+01 0.1000000000D+01
|
||
|
Atom H2 Shell 24 D 1 bf 74 - 78 0.000000000000 0.000000000000 -1.639666333411
|
||
|
0.6620000000D+00 0.1000000000D+01
|
||
|
Atom H2 Shell 25 F 1 bf 79 - 85 0.000000000000 0.000000000000 -1.639666333411
|
||
|
0.1397000000D+01 0.1000000000D+01
|
||
|
There are 46 symmetry adapted cartesian basis functions of A1 symmetry.
|
||
|
There are 11 symmetry adapted cartesian basis functions of A2 symmetry.
|
||
|
There are 24 symmetry adapted cartesian basis functions of B1 symmetry.
|
||
|
There are 24 symmetry adapted cartesian basis functions of B2 symmetry.
|
||
|
There are 35 symmetry adapted basis functions of A1 symmetry.
|
||
|
There are 10 symmetry adapted basis functions of A2 symmetry.
|
||
|
There are 20 symmetry adapted basis functions of B1 symmetry.
|
||
|
There are 20 symmetry adapted basis functions of B2 symmetry.
|
||
|
85 basis functions, 126 primitive gaussians, 105 cartesian basis functions
|
||
|
5 alpha electrons 4 beta electrons
|
||
|
nuclear repulsion energy 4.3369257307 Hartrees.
|
||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||
|
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Sat Mar 30 15:58:54 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||
|
One-electron integrals computed using PRISM.
|
||
|
NBasis= 85 RedAO= T EigKep= 1.43D-03 NBF= 35 10 20 20
|
||
|
NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 35 10 20 20
|
||
|
Leave Link 302 at Sat Mar 30 15:58:54 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Sat Mar 30 15:58:54 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 8.99D-02 ExpMax= 6.14D+04 ExpMxC= 5.91D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -75.3739952088472
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (SG) (SG) (SG) (PI) (PI)
|
||
|
Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA)
|
||
|
(DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI)
|
||
|
(PI) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PHI)
|
||
|
(PHI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI)
|
||
|
(SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA)
|
||
|
(PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI)
|
||
|
(PI) (SG) (?A) (?A) (PHI) (PHI) (SG) (PI) (PI)
|
||
|
(DLTA) (DLTA) (SG) (PI) (PI) (PHI) (PHI) (DLTA)
|
||
|
(DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI)
|
||
|
(PI) (SG) (SG)
|
||
|
Leave Link 401 at Sat Mar 30 15:58:54 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11281893.
|
||
|
IVT= 53086 IEndB= 53086 NGot= 33554432 MDV= 30083882
|
||
|
LenX= 30083882 LenY= 30072416
|
||
|
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= 3655 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -75.3970558376041
|
||
|
DIIS: error= 4.01D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -75.3970558376041 IErMin= 1 ErrMin= 4.01D-02
|
||
|
ErrMax= 4.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01
|
||
|
IDIUse=3 WtCom= 5.99D-01 WtEn= 4.01D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.268 Goal= None Shift= 0.000
|
||
|
GapD= 0.268 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=9.74D-04 MaxDP=1.98D-02 OVMax= 5.63D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -75.4087721163493 Delta-E= -0.011716278745 Rises=F Damp=T
|
||
|
DIIS: error= 2.41D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -75.4087721163493 IErMin= 2 ErrMin= 2.41D-02
|
||
|
ErrMax= 2.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-02 BMatP= 1.23D-01
|
||
|
IDIUse=3 WtCom= 7.59D-01 WtEn= 2.41D-01
|
||
|
Coeff-Com: -0.801D+00 0.180D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.608D+00 0.161D+01
|
||
|
Gap= 0.293 Goal= None Shift= 0.000
|
||
|
RMSDP=5.47D-04 MaxDP=1.95D-02 DE=-1.17D-02 OVMax= 4.53D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -75.4200645794188 Delta-E= -0.011292463070 Rises=F Damp=F
|
||
|
DIIS: error= 3.66D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -75.4200645794188 IErMin= 3 ErrMin= 3.66D-03
|
||
|
ErrMax= 3.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-04 BMatP= 3.00D-02
|
||
|
IDIUse=3 WtCom= 9.63D-01 WtEn= 3.66D-02
|
||
|
Coeff-Com: -0.236D+00 0.425D+00 0.811D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.228D+00 0.409D+00 0.818D+00
|
||
|
Gap= 0.280 Goal= None Shift= 0.000
|
||
|
RMSDP=1.46D-04 MaxDP=4.85D-03 DE=-1.13D-02 OVMax= 1.05D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -75.4205908806969 Delta-E= -0.000526301278 Rises=F Damp=F
|
||
|
DIIS: error= 4.42D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -75.4205908806969 IErMin= 4 ErrMin= 4.42D-04
|
||
|
ErrMax= 4.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 8.47D-04
|
||
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.42D-03
|
||
|
Coeff-Com: 0.193D-01-0.403D-01-0.826D-02 0.103D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.192D-01-0.401D-01-0.822D-02 0.103D+01
|
||
|
Gap= 0.282 Goal= None Shift= 0.000
|
||
|
RMSDP=3.11D-05 MaxDP=9.00D-04 DE=-5.26D-04 OVMax= 1.26D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -75.4206019443968 Delta-E= -0.000011063700 Rises=F Damp=F
|
||
|
DIIS: error= 1.66D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -75.4206019443968 IErMin= 5 ErrMin= 1.66D-04
|
||
|
ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-07 BMatP= 1.01D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03
|
||
|
Coeff-Com: 0.867D-02-0.153D-01-0.367D-01-0.898D-01 0.113D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.866D-02-0.153D-01-0.366D-01-0.897D-01 0.113D+01
|
||
|
Gap= 0.282 Goal= None Shift= 0.000
|
||
|
RMSDP=9.94D-06 MaxDP=2.96D-04 DE=-1.11D-05 OVMax= 6.60D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -75.4206032648733 Delta-E= -0.000001320477 Rises=F Damp=F
|
||
|
DIIS: error= 4.58D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -75.4206032648733 IErMin= 6 ErrMin= 4.58D-05
|
||
|
ErrMax= 4.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-08 BMatP= 5.97D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.395D-03-0.735D-03 0.127D-02-0.433D-02-0.228D+00 0.123D+01
|
||
|
Coeff: 0.395D-03-0.735D-03 0.127D-02-0.433D-02-0.228D+00 0.123D+01
|
||
|
Gap= 0.282 Goal= None Shift= 0.000
|
||
|
RMSDP=3.03D-06 MaxDP=6.82D-05 DE=-1.32D-06 OVMax= 2.09D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -75.4206033757339 Delta-E= -0.000000110861 Rises=F Damp=F
|
||
|
DIIS: error= 9.10D-06 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -75.4206033757339 IErMin= 7 ErrMin= 9.10D-06
|
||
|
ErrMax= 9.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-09 BMatP= 4.69D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.109D-03-0.228D-03 0.553D-03 0.991D-02-0.603D-01-0.258D-01
|
||
|
Coeff-Com: 0.108D+01
|
||
|
Coeff: 0.109D-03-0.228D-03 0.553D-03 0.991D-02-0.603D-01-0.258D-01
|
||
|
Coeff: 0.108D+01
|
||
|
Gap= 0.282 Goal= None Shift= 0.000
|
||
|
RMSDP=5.88D-07 MaxDP=1.39D-05 DE=-1.11D-07 OVMax= 3.87D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -75.4206033806482 Delta-E= -0.000000004914 Rises=F Damp=F
|
||
|
DIIS: error= 1.21D-06 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -75.4206033806482 IErMin= 8 ErrMin= 1.21D-06
|
||
|
ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-11 BMatP= 2.62D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.424D-05 0.138D-04-0.160D-03-0.430D-03 0.125D-01-0.327D-01
|
||
|
Coeff-Com: -0.215D+00 0.124D+01
|
||
|
Coeff: -0.424D-05 0.138D-04-0.160D-03-0.430D-03 0.125D-01-0.327D-01
|
||
|
Coeff: -0.215D+00 0.124D+01
|
||
|
Gap= 0.282 Goal= None Shift= 0.000
|
||
|
RMSDP=1.41D-07 MaxDP=4.12D-06 DE=-4.91D-09 OVMax= 7.54D-06
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -75.4206033808383 Delta-E= -0.000000000190 Rises=F Damp=F
|
||
|
DIIS: error= 1.58D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -75.4206033808383 IErMin= 9 ErrMin= 1.58D-07
|
||
|
ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 9.76D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.194D-04 0.354D-04 0.643D-04-0.196D-03-0.114D-02 0.739D-02
|
||
|
Coeff-Com: 0.602D-02-0.172D+00 0.116D+01
|
||
|
Coeff: -0.194D-04 0.354D-04 0.643D-04-0.196D-03-0.114D-02 0.739D-02
|
||
|
Coeff: 0.602D-02-0.172D+00 0.116D+01
|
||
|
Gap= 0.282 Goal= None Shift= 0.000
|
||
|
RMSDP=2.54D-08 MaxDP=5.35D-07 DE=-1.90D-10 OVMax= 9.69D-07
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -75.4206033808410 Delta-E= -0.000000000003 Rises=F Damp=F
|
||
|
DIIS: error= 4.41D-08 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -75.4206033808410 IErMin=10 ErrMin= 4.41D-08
|
||
|
ErrMax= 4.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-14 BMatP= 1.59D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.258D-05 0.476D-05 0.509D-05-0.484D-04-0.204D-03 0.117D-02
|
||
|
Coeff-Com: 0.480D-02-0.327D-01-0.384D-01 0.107D+01
|
||
|
Coeff: -0.258D-05 0.476D-05 0.509D-05-0.484D-04-0.204D-03 0.117D-02
|
||
|
Coeff: 0.480D-02-0.327D-01-0.384D-01 0.107D+01
|
||
|
Gap= 0.282 Goal= None Shift= 0.000
|
||
|
RMSDP=4.65D-09 MaxDP=8.75D-08 DE=-2.73D-12 OVMax= 1.83D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -75.4206033808 A.U. after 10 cycles
|
||
|
NFock= 10 Conv=0.46D-08 -V/T= 2.0006
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 7.537648886819D+01 PE=-1.880215543815D+02 EE= 3.288753640179D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
Leave Link 502 at Sat Mar 30 15:58:56 2019, MaxMem= 33554432 cpu: 1.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
ExpMin= 8.99D-02 ExpMax= 6.14D+04 ExpMxC= 5.91D+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 9.51D-05
|
||
|
Largest core mixing into a valence orbital is 1.49D-05
|
||
|
Largest valence mixing into a core orbital is 1.14D-04
|
||
|
Largest core mixing into a valence orbital is 3.02D-05
|
||
|
Range of M.O.s used for correlation: 2 85
|
||
|
NBasis= 85 NAE= 5 NBE= 4 NFC= 1 NFV= 0
|
||
|
NROrb= 84 NOA= 4 NOB= 3 NVA= 80 NVB= 81
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.11074814D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.10963114D+02
|
||
|
|
||
|
Singles contribution to E2= -0.3385521784D-02
|
||
|
Leave Link 801 at Sat Mar 30 15:58:57 2019, MaxMem= 33554432 cpu: 1.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 4 LenV= 33120644
|
||
|
LASXX= 289056 LTotXX= 289056 LenRXX= 289056
|
||
|
LTotAB= 302470 MaxLAS= 1869840 LenRXY= 1869840
|
||
|
NonZer= 1982736 LenScr= 3604480 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 5763376
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 3 LenV= 33120644
|
||
|
LASXX= 219560 LTotXX= 219560 LenRXX= 1402380
|
||
|
LTotAB= 208377 MaxLAS= 1402380 LenRXY= 208377
|
||
|
NonZer= 1487052 LenScr= 2883584 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 4494341
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 3.
|
||
|
(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 = 0.7425608774D-02 E2= -0.3388185852D-01
|
||
|
alpha-beta T2 = 0.3527540389D-01 E2= -0.1702973250D+00
|
||
|
beta-beta T2 = 0.3640058934D-02 E2= -0.1580031512D-01
|
||
|
ANorm= 0.1023488642D+01
|
||
|
E2 = -0.2233650205D+00 EUMP2 = -0.75643968401295D+02
|
||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
E(PUHF)= -0.75420603381D+02 E(PMP2)= -0.75643968401D+02
|
||
|
Leave Link 804 at Sat Mar 30 15:59:02 2019, MaxMem= 33554432 cpu: 4.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11201900.
|
||
|
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= 3655 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= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
MP4(R+Q)= 0.14153408D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 2.2202336D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2197304490
|
||
|
E3= -0.10475605D-01 EROMP3= -0.75654444006D+02
|
||
|
E4(SDQ)= -0.63226485D-03 ROMP4(SDQ)= -0.75655076271D+02
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.21966874 E(Corr)= -75.640272121
|
||
|
NORM(A)= 0.10224858D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 1.1460713D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2217114746
|
||
|
DE(Corr)= -0.22994480 E(CORR)= -75.650548182 Delta=-1.03D-02
|
||
|
NORM(A)= 0.10229832D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 9.8271064D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2267928769
|
||
|
DE(Corr)= -0.23063481 E(CORR)= -75.651238188 Delta=-6.90D-04
|
||
|
NORM(A)= 0.10245678D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 6.3433279D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2375840118
|
||
|
DE(Corr)= -0.23207302 E(CORR)= -75.652676399 Delta=-1.44D-03
|
||
|
NORM(A)= 0.10290971D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 2.2859079D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2339789096
|
||
|
DE(Corr)= -0.23557984 E(CORR)= -75.656183226 Delta=-3.51D-03
|
||
|
NORM(A)= 0.10275312D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 5.9388475D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.2346820274
|
||
|
DE(Corr)= -0.23444839 E(CORR)= -75.655051774 Delta= 1.13D-03
|
||
|
NORM(A)= 0.10278571D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 5.9115979D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2346779251
|
||
|
DE(Corr)= -0.23467913 E(CORR)= -75.655282507 Delta=-2.31D-04
|
||
|
NORM(A)= 0.10278574D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 1.7357802D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2346789500
|
||
|
DE(Corr)= -0.23467998 E(CORR)= -75.655283364 Delta=-8.56D-07
|
||
|
NORM(A)= 0.10278553D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 7.4571919D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2346786427
|
||
|
DE(Corr)= -0.23467845 E(CORR)= -75.655281834 Delta= 1.53D-06
|
||
|
NORM(A)= 0.10278554D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 3.7056489D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2346789666
|
||
|
DE(Corr)= -0.23467858 E(CORR)= -75.655281963 Delta=-1.29D-07
|
||
|
NORM(A)= 0.10278557D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 1.1193603D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2346789965
|
||
|
DE(Corr)= -0.23467881 E(CORR)= -75.655282188 Delta=-2.25D-07
|
||
|
NORM(A)= 0.10278559D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 2.7718188D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.2346788891
|
||
|
DE(Corr)= -0.23467889 E(CORR)= -75.655282272 Delta=-8.48D-08
|
||
|
NORM(A)= 0.10278559D+01
|
||
|
CI/CC converged in 12 iterations to DelEn=-8.48D-08 Conv= 1.00D-07 ErrA1= 2.77D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 4.19D-02
|
||
|
Time for triples= 48.97 seconds.
|
||
|
T4(CCSD)= -0.63923866D-02
|
||
|
T5(CCSD)= 0.12068819D-03
|
||
|
CCSD(T)= -0.75661553971D+02
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Sat Mar 30 16:03:28 2019, MaxMem= 33554432 cpu: 55.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (SG) (SG) (SG) (PI) (PI)
|
||
|
Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (?A)
|
||
|
(?A) (?A) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI)
|
||
|
(PI) (PI) (SG) (PI) (PI) (SG) (SG) (PHI) (PHI)
|
||
|
(?B) (?B) (?B) (?C) (?C) (PI) (PI) (?C) (PI) (PI)
|
||
|
(SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG)
|
||
|
(PI) (PI) (?D) (?D) (?D) (PI) (PI) (SG) (?E) (?E)
|
||
|
(PHI) (PHI) (SG) (PI) (PI) (DLTA) (DLTA) (?F)
|
||
|
(?G) (?G) (?G) (?G) (?F) (?F) (?F) (PI) (PI) (DLTA)
|
||
|
(DLTA) (SG) (PI) (PI) (SG) (SG)
|
||
|
Unable to determine electronic state: partially filled degenerate orbitals.
|
||
|
Alpha occ. eigenvalues -- -20.63344 -1.37418 -0.67749 -0.64439 -0.55500
|
||
|
Alpha virt. eigenvalues -- 0.11738 0.45370 0.48752 0.53330 0.56847
|
||
|
Alpha virt. eigenvalues -- 0.65462 0.66834 0.77664 1.10217 1.19400
|
||
|
Alpha virt. eigenvalues -- 1.19522 1.36330 1.45084 1.48236 1.80040
|
||
|
Alpha virt. eigenvalues -- 2.19835 2.19837 2.34060 2.35833 2.53266
|
||
|
Alpha virt. eigenvalues -- 2.58136 2.59742 2.86793 2.90709 3.15538
|
||
|
Alpha virt. eigenvalues -- 3.30460 3.38715 3.38715 3.72425 3.72899
|
||
|
Alpha virt. eigenvalues -- 3.78517 4.06210 4.06323 4.08036 4.13057
|
||
|
Alpha virt. eigenvalues -- 4.50672 4.74238 4.78302 5.22136 6.06268
|
||
|
Alpha virt. eigenvalues -- 6.06268 6.77506 6.77511 7.33344 7.34873
|
||
|
Alpha virt. eigenvalues -- 7.37915 8.01888 8.03478 8.09656 8.09671
|
||
|
Alpha virt. eigenvalues -- 8.13663 8.74009 8.76342 8.81677 9.29762
|
||
|
Alpha virt. eigenvalues -- 9.29762 9.46437 9.46438 9.87105 10.35666
|
||
|
Alpha virt. eigenvalues -- 10.42863 10.51894 10.51945 11.20502 11.23106
|
||
|
Alpha virt. eigenvalues -- 11.28237 11.43689 11.43699 11.57006 11.60463
|
||
|
Alpha virt. eigenvalues -- 11.63299 12.18805 12.24378 12.51754 12.51758
|
||
|
Alpha virt. eigenvalues -- 13.93865 14.24389 14.29434 16.41848 42.23854
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -20.63344 -1.37418 -0.67749 -0.64439 -0.55500
|
||
|
1 1 O 1S 0.58638 -0.12339 -0.03851 0.00000 0.00000
|
||
|
2 2S -0.44748 0.22017 0.07070 0.00000 0.00000
|
||
|
3 3S 0.01808 0.26230 0.09177 0.00000 0.00000
|
||
|
4 4S -0.00366 0.52754 0.18713 0.00000 0.00000
|
||
|
5 5S 0.00096 0.22968 0.21159 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.18375 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.18958
|
||
|
8 6PZ -0.00139 -0.02256 0.15026 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.33698 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.35240
|
||
|
11 7PZ 0.00030 -0.04507 0.27716 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.42291 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.44422
|
||
|
14 8PZ 0.00052 -0.05345 0.33297 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.28062 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.23565
|
||
|
17 9PZ -0.00001 -0.00743 0.16380 0.00000 0.00000
|
||
|
18 10D 0 0.00006 0.00154 -0.00385 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.00177 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00179
|
||
|
21 10D+2 -0.00007 0.00074 0.00019 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00015 0.00708 -0.01435 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.00676 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00732
|
||
|
26 11D+2 0.00031 -0.00043 -0.00036 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00023 0.00721 -0.01951 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 -0.01334 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -0.01527
|
||
|
31 12D+2 0.00001 0.00337 0.00047 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00004 -0.00088 0.00137 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00079 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00087
|
||
|
36 13F+2 0.00000 0.00012 -0.00073 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 -0.00105 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00244
|
||
|
40 14F 0 0.00011 -0.00180 0.00245 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00254 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00101
|
||
|
43 14F+2 -0.00001 0.00014 -0.00199 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 -0.00330 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.00677
|
||
|
47 15G 0 0.00000 0.00025 -0.00041 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 -0.00029 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 -0.00023
|
||
|
50 15G+2 0.00000 -0.00003 0.00013 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00010 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00020
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.00003 0.03862 -0.05878 0.00000 0.00000
|
||
|
57 2S 0.00072 0.09585 -0.15740 0.00000 0.00000
|
||
|
58 3S 0.00050 0.06614 -0.21194 0.00000 0.00000
|
||
|
59 4S -0.00027 0.00362 -0.02349 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00438 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00412
|
||
|
62 5PZ -0.00005 0.00717 -0.00649 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.01152 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.01007
|
||
|
65 6PZ 0.00061 0.01466 -0.01577 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.02902 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.02082
|
||
|
68 7PZ 0.00013 0.00915 -0.01210 0.00000 0.00000
|
||
|
69 8D 0 0.00004 0.00274 -0.00268 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00199 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00199
|
||
|
72 8D+2 0.00000 -0.00007 -0.00005 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00016 0.00228 -0.00300 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00542 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00414
|
||
|
77 9D+2 0.00000 0.00005 0.00109 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00002 0.00081 -0.00066 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00141 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00120
|
||
|
82 10F+2 -0.00001 -0.00007 0.00014 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 -0.00009 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00014
|
||
|
6 7 8 9 10
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.11738 0.45370 0.48752 0.53330 0.56847
|
||
|
1 1 O 1S 0.02657 0.02470 -0.01186 0.00000 0.00000
|
||
|
2 2S -0.05510 -0.03448 0.00388 0.00000 0.00000
|
||
|
3 3S -0.10636 0.10069 -0.15674 0.00000 0.00000
|
||
|
4 4S 0.05931 -0.70186 0.79543 0.00000 0.00000
|
||
|
5 5S -1.49208 -2.16784 4.28838 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.13877
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.12853 0.00000
|
||
|
8 6PZ 0.04847 0.04765 0.10600 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.11098
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.09674 0.00000
|
||
|
11 7PZ 0.06293 0.07409 0.22002 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.78620
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.76480 0.00000
|
||
|
14 8PZ 0.22067 0.85707 -0.57373 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 1.22532
|
||
|
16 9PY 0.00000 0.00000 0.00000 1.25828 0.00000
|
||
|
17 9PZ 0.61708 1.88711 -2.92754 0.00000 0.00000
|
||
|
18 10D 0 -0.00086 0.01225 -0.00049 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00240
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.00246 0.00000
|
||
|
21 10D+2 -0.00002 0.00023 0.00005 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00912 -0.04281 0.00997 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.01453
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.01499 0.00000
|
||
|
26 11D+2 0.00192 0.00038 -0.00096 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.09652 -0.40905 0.61464 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.05482
|
||
|
30 12D-1 0.00000 0.00000 0.00000 -0.06389 0.00000
|
||
|
31 12D+2 -0.00154 0.00444 0.00208 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00283 -0.00049 0.00115 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00336
|
||
|
35 13F-1 0.00000 0.00000 0.00000 -0.00287 0.00000
|
||
|
36 13F+2 -0.00034 -0.00016 -0.00087 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00145
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00140 0.00000
|
||
|
40 14F 0 0.01707 0.08733 -0.07594 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.01226
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.01511 0.00000
|
||
|
43 14F+2 -0.00082 -0.00206 -0.00110 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00025
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00022 0.00000
|
||
|
47 15G 0 -0.00232 -0.00987 0.01050 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00078
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00045 0.00000
|
||
|
50 15G+2 0.00001 -0.00023 0.00010 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 -0.00001 -0.00002 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.00047 0.04754 0.03800 0.00000 0.00000
|
||
|
57 2S 0.11637 0.26841 -0.20789 0.00000 0.00000
|
||
|
58 3S 0.40031 4.18907 -4.09595 0.00000 0.00000
|
||
|
59 4S 1.73337 -0.86138 -1.11866 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.01529
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.01469 0.00000
|
||
|
62 5PZ 0.00359 -0.05312 -0.00566 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 -0.05558
|
||
|
64 6PY 0.00000 0.00000 0.00000 -0.05372 0.00000
|
||
|
65 6PZ -0.01885 0.45791 -0.25387 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.10802
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.07510 0.00000
|
||
|
68 7PZ 0.29985 0.51262 -2.28742 0.00000 0.00000
|
||
|
69 8D 0 -0.00298 0.01989 -0.00019 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00660
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00673 0.00000
|
||
|
72 8D+2 0.00017 -0.00007 0.00019 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.01127 0.19155 -0.27917 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 -0.03040
|
||
|
76 9D-1 0.00000 0.00000 0.00000 -0.03468 0.00000
|
||
|
77 9D+2 -0.00087 -0.00207 -0.00144 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 -0.00625 0.02424 -0.02194 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00919
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00822 0.00000
|
||
|
82 10F+2 0.00007 -0.00048 -0.00001 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00020
|
||
|
85 10F-3 0.00000 0.00000 0.00000 -0.00018 0.00000
|
||
|
11 12 13 14 15
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.65462 0.66834 0.77664 1.10217 1.19400
|
||
|
1 1 O 1S 0.00000 0.00000 0.07774 0.01461 0.00101
|
||
|
2 2S 0.00000 0.00000 -0.11214 -0.01982 -0.00208
|
||
|
3 3S 0.00000 0.00000 0.02207 0.15102 -0.01941
|
||
|
4 4S 0.00000 0.00000 -1.69274 -1.56521 0.08879
|
||
|
5 5S 0.00000 0.00000 5.74583 -5.55584 0.60661
|
||
|
6 6PX 0.00000 -0.00096 0.00000 0.00000 0.00000
|
||
|
7 6PY -0.00295 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.01045 0.11148 -0.00511
|
||
|
9 7PX 0.00000 0.00143 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00061 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.15812 0.14882 0.00390
|
||
|
12 8PX 0.00000 -0.11971 0.00000 0.00000 0.00000
|
||
|
13 8PY -0.13425 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -1.04671 1.96809 -0.21457
|
||
|
15 9PX 0.00000 -1.05370 0.00000 0.00000 0.00000
|
||
|
16 9PY -1.02825 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -1.80864 1.55293 -0.22799
|
||
|
18 10D 0 0.00000 0.00000 -0.01312 0.02102 -0.00154
|
||
|
19 10D+1 0.00000 -0.00602 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.00608 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.00092 0.00140 0.05143
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.04068 -0.11441 0.01392
|
||
|
24 11D+1 0.00000 -0.01976 0.00000 0.00000 0.00000
|
||
|
25 11D-1 -0.01837 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00869 -0.00225 -0.11237
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.57091 0.02899 0.10147
|
||
|
29 12D+1 0.00000 0.22246 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.21796 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 -0.02657 0.03010 1.02376
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.01128 0.02071 -0.00033
|
||
|
34 13F+1 0.00000 0.00844 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00815 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 -0.00019 -0.00103 0.00068
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 -0.00009 0.00000 0.00000 0.00000
|
||
|
39 13F-3 -0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 -0.14753 -0.05490 -0.01618
|
||
|
41 14F+1 0.00000 -0.07490 0.00000 0.00000 0.00000
|
||
|
42 14F-1 -0.07349 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00071 -0.00037 -0.01288
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00058 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00057 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.01762 0.00303 0.00176
|
||
|
48 15G+1 0.00000 0.00642 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00665 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00002 -0.00027 0.00201
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00049 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00050 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00003 -0.00007 -0.00225
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.04023 0.02980 0.00467
|
||
|
57 2S 0.00000 0.00000 -0.44543 -0.07922 -0.02553
|
||
|
58 3S 0.00000 0.00000 -3.22685 5.66627 -0.65708
|
||
|
59 4S 0.00000 0.00000 -1.23886 0.95206 -0.04988
|
||
|
60 5PX 0.00000 0.05776 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.05776 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.01322 -0.00152 0.00511
|
||
|
63 6PX 0.00000 -0.18005 0.00000 0.00000 0.00000
|
||
|
64 6PY -0.18238 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 -0.44936 0.02198 -0.07184
|
||
|
66 7PX 0.00000 1.66194 0.00000 0.00000 0.00000
|
||
|
67 7PY 1.66279 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 -1.18478 4.18812 -0.29170
|
||
|
69 8D 0 0.00000 0.00000 -0.02081 -0.02269 -0.00208
|
||
|
70 8D+1 0.00000 -0.00687 0.00000 0.00000 0.00000
|
||
|
71 8D-1 -0.00737 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00025 0.00046 -0.01701
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 -0.13773 0.55386 -0.04981
|
||
|
75 9D+1 0.00000 0.17754 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.17910 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 -0.00033 -0.00424 0.08919
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.01219 0.07694 -0.00492
|
||
|
80 10F+1 0.00000 0.03446 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.03451 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00060 -0.00098 -0.01517
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 -0.00072 0.00000 0.00000 0.00000
|
||
|
85 10F-3 -0.00073 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.19522 1.36330 1.45084 1.48236 1.80040
|
||
|
1 1 O 1S 0.00000 0.00109 0.00000 0.00000 -0.01044
|
||
|
2 2S 0.00000 0.04204 0.00000 0.00000 0.00592
|
||
|
3 3S 0.00000 0.63618 0.00000 0.00000 0.00604
|
||
|
4 4S 0.00000 -2.73616 0.00000 0.00000 -0.65111
|
||
|
5 5S 0.00000 -7.82042 0.00000 0.00000 3.32984
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.00394 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.00394 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00863 0.00000 0.00000 -0.12996
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.06020 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.06165 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -0.09643 0.00000 0.00000 -0.10532
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.46450 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.46927 0.00000 0.00000
|
||
|
14 8PZ 0.00000 3.39055 0.00000 0.00000 -0.52376
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.75505 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.75384 0.00000 0.00000
|
||
|
17 9PZ 0.00000 3.41093 0.00000 0.00000 -1.65193
|
||
|
18 10D 0 0.00000 0.01778 0.00000 0.00000 0.04433
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.04231 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.04159 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00215 0.00000 0.00000 -0.00079
|
||
|
22 10D-2 0.05153 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.31425 0.00000 0.00000 -0.20307
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.05696 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.05603 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.00535 0.00000 0.00000 0.00148
|
||
|
27 11D-2 -0.11285 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 -1.85511 0.00000 0.00000 1.78240
|
||
|
29 12D+1 0.00000 0.00000 0.00000 1.76938 0.00000
|
||
|
30 12D-1 0.00000 0.00000 1.77297 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.03846 0.00000 0.00000 -0.00336
|
||
|
32 12D-2 1.02538 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.01557 0.00000 0.00000 0.02937
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.01201 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.01222 0.00000 0.00000
|
||
|
36 13F+2 0.00000 -0.00048 0.00000 0.00000 0.00099
|
||
|
37 13F-2 0.00063 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 -0.00008 0.00000
|
||
|
39 13F-3 0.00000 0.00000 -0.00008 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.29509 0.00000 0.00000 -0.14443
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.21416 0.00000
|
||
|
42 14F-1 0.00000 0.00000 -0.21607 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00251 0.00000 0.00000 0.00013
|
||
|
44 14F-2 -0.01281 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00053 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00054 0.00000 0.00000
|
||
|
47 15G 0 0.00000 -0.03623 0.00000 0.00000 0.02773
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.03928 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.03833 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00090 0.00000 0.00000 -0.00081
|
||
|
51 15G-2 0.00205 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 -0.00170 0.00000
|
||
|
53 15G-3 0.00000 0.00000 -0.00171 0.00000 0.00000
|
||
|
54 15G+4 0.00000 -0.00007 0.00000 0.00000 0.00001
|
||
|
55 15G-4 -0.00225 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 -0.13689 0.00000 0.00000 -0.00436
|
||
|
57 2S 0.00000 -0.20430 0.00000 0.00000 -1.88212
|
||
|
58 3S 0.00000 11.06282 0.00000 0.00000 -1.53930
|
||
|
59 4S 0.00000 -0.17831 0.00000 0.00000 -0.74439
|
||
|
60 5PX 0.00000 0.00000 0.00000 -0.01768 0.00000
|
||
|
61 5PY 0.00000 0.00000 -0.01840 0.00000 0.00000
|
||
|
62 5PZ 0.00000 -0.15128 0.00000 0.00000 -0.07567
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.12940 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.13770 0.00000 0.00000
|
||
|
65 6PZ 0.00000 1.59197 0.00000 0.00000 0.08248
|
||
|
66 7PX 0.00000 0.00000 0.00000 1.48967 0.00000
|
||
|
67 7PY 0.00000 0.00000 1.49127 0.00000 0.00000
|
||
|
68 7PZ 0.00000 3.94609 0.00000 0.00000 -0.84897
|
||
|
69 8D 0 0.00000 0.05255 0.00000 0.00000 -0.00569
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00211 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00243 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00050 0.00000 0.00000 0.00268
|
||
|
73 8D-2 -0.01698 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.91191 0.00000 0.00000 0.16360
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.44116 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.44363 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00084 0.00000 0.00000 -0.01701
|
||
|
78 9D-2 0.08911 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.11206 0.00000 0.00000 0.07724
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.09195 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.09206 0.00000 0.00000
|
||
|
82 10F+2 0.00000 -0.00004 0.00000 0.00000 -0.00058
|
||
|
83 10F-2 -0.01520 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00052 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00051 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.19835 2.19837 2.34060 2.35833 2.53266
|
||
|
1 1 O 1S 0.00000 0.00014 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.00035 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00672 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.06524 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 -0.08920 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.06432 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.06588 0.00000 -0.17762
|
||
|
8 6PZ 0.00000 -0.00275 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.34687 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.35995 0.00000 -0.88095
|
||
|
11 7PZ 0.00000 -0.00879 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.80644 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.81034 0.00000 0.50578
|
||
|
14 8PZ 0.00000 0.06909 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.22143 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.20742 0.00000 -0.91879
|
||
|
17 9PZ 0.00000 0.01934 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00150 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.02421 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.02384 0.00000 -0.01041
|
||
|
21 10D+2 0.00000 -0.01183 0.00000 0.00000 0.00000
|
||
|
22 10D-2 -0.01183 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.00959 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.17037 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.17059 0.00000 0.03743
|
||
|
26 11D+2 0.00000 0.03374 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.03377 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00552 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.15334 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.13521 0.00000 0.90582
|
||
|
31 12D+2 0.00000 -0.51793 0.00000 0.00000 0.00000
|
||
|
32 12D-2 -0.51802 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00101 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.01075 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00990 0.00000 0.02122
|
||
|
36 13F+2 0.00000 0.00376 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00373 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 -0.00082 0.00000
|
||
|
39 13F-3 0.00000 0.00000 -0.00087 0.00000 0.00343
|
||
|
40 14F 0 0.00000 -0.00105 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.24593 0.00000
|
||
|
42 14F-1 0.00000 0.00000 -0.24057 0.00000 -0.30309
|
||
|
43 14F+2 0.00000 -0.04931 0.00000 0.00000 0.00000
|
||
|
44 14F-2 -0.04922 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00068 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00076 0.00000 -0.01437
|
||
|
47 15G 0 0.00000 0.00022 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.01234 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.01169 0.00000 0.03148
|
||
|
50 15G+2 0.00000 -0.01693 0.00000 0.00000 0.00000
|
||
|
51 15G-2 -0.01692 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 -0.00001 0.00000 0.00035
|
||
|
54 15G+4 0.00000 0.00057 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00057 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 -0.00085 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 -0.01364 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 0.14328 0.00000 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00021 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.16337 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.16495 0.00000 -0.02435
|
||
|
62 5PZ 0.00000 -0.00274 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 -1.27046 0.00000
|
||
|
64 6PY 0.00000 0.00000 -1.27771 0.00000 0.16579
|
||
|
65 6PZ 0.00000 0.02164 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 1.32942 0.00000
|
||
|
67 7PY 0.00000 0.00000 1.30914 0.00000 0.98861
|
||
|
68 7PZ 0.00000 0.07571 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 -0.00016 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 -0.04129 0.00000
|
||
|
71 8D-1 0.00000 0.00000 -0.03938 0.00000 -0.09836
|
||
|
72 8D+2 0.00000 -0.14448 0.00000 0.00000 0.00000
|
||
|
73 8D-2 -0.14451 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.02880 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.68402 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.65364 0.00000 1.25575
|
||
|
77 9D+2 0.00000 1.13983 0.00000 0.00000 0.00000
|
||
|
78 9D-2 1.14007 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00424 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.09530 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.09421 0.00000 0.05193
|
||
|
82 10F+2 0.00000 0.00246 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00248 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00114 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00115 0.00000 -0.00069
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.58136 2.59742 2.86793 2.90709 3.15538
|
||
|
1 1 O 1S 0.00000 -0.03080 0.00000 0.00000 0.06605
|
||
|
2 2S 0.00000 0.07181 0.00000 0.00000 -0.16206
|
||
|
3 3S 0.00000 0.36994 0.00000 0.00000 -0.01636
|
||
|
4 4S 0.00000 -2.61864 0.00000 0.00000 -2.56837
|
||
|
5 5S 0.00000 -3.02806 0.00000 0.00000 -7.88571
|
||
|
6 6PX -0.17936 0.00000 0.00000 -0.08240 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.07665 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.10777 0.00000 0.00000 -0.12900
|
||
|
9 7PX -0.86452 0.00000 0.00000 -0.78104 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.75494 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.01118 0.00000 0.00000 -1.17168
|
||
|
12 8PX 0.44559 0.00000 0.00000 2.43834 0.00000
|
||
|
13 8PY 0.00000 0.00000 2.41555 0.00000 0.00000
|
||
|
14 8PZ 0.00000 1.43601 0.00000 0.00000 6.18001
|
||
|
15 9PX -0.91639 0.00000 0.00000 -0.03567 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.00999 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.75506 0.00000 0.00000 2.33792
|
||
|
18 10D 0 0.00000 0.00954 0.00000 0.00000 0.06271
|
||
|
19 10D+1 -0.01067 0.00000 0.00000 0.02029 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.02045 0.00000 0.00000
|
||
|
21 10D+2 0.00000 -0.00030 0.00000 0.00000 0.00136
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.30639 0.00000 0.00000 -0.29309
|
||
|
24 11D+1 0.03391 0.00000 0.00000 0.05315 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.05283 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.00383 0.00000 0.00000 0.00689
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.42951 0.00000 0.00000 -2.34492
|
||
|
29 12D+1 0.94722 0.00000 0.00000 -1.54272 0.00000
|
||
|
30 12D-1 0.00000 0.00000 -1.55898 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00433 0.00000 0.00000 0.00740
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.03323 0.00000 0.00000 0.01645
|
||
|
34 13F+1 0.01995 0.00000 0.00000 0.00043 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00103 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00038 0.00000 0.00000 0.00359
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00341 0.00000 0.00000 0.00368 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00342 0.00000 0.00000
|
||
|
40 14F 0 0.00000 -0.18449 0.00000 0.00000 0.29912
|
||
|
41 14F+1 -0.30232 0.00000 0.00000 0.19524 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.19499 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00241 0.00000 0.00000 -0.02973
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 -0.01448 0.00000 0.00000 -0.02771 0.00000
|
||
|
46 14F-3 0.00000 0.00000 -0.02551 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.03705 0.00000 0.00000 -0.07496
|
||
|
48 15G+1 0.03300 0.00000 0.00000 -0.07265 0.00000
|
||
|
49 15G-1 0.00000 0.00000 -0.07345 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00051 0.00000 0.00000 0.00008
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00037 0.00000 0.00000 -0.00067 0.00000
|
||
|
53 15G-3 0.00000 0.00000 -0.00070 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00002 0.00000 0.00000 -0.00006
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 -0.03495 0.00000 0.00000 -0.07200
|
||
|
57 2S 0.00000 -0.74362 0.00000 0.00000 2.49544
|
||
|
58 3S 0.00000 4.43666 0.00000 0.00000 8.79122
|
||
|
59 4S 0.00000 0.47339 0.00000 0.00000 0.45420
|
||
|
60 5PX -0.03091 0.00000 0.00000 0.12712 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.12778 0.00000 0.00000
|
||
|
62 5PZ 0.00000 -0.00018 0.00000 0.00000 -0.15341
|
||
|
63 6PX 0.22121 0.00000 0.00000 -1.05406 0.00000
|
||
|
64 6PY 0.00000 0.00000 -1.04484 0.00000 0.00000
|
||
|
65 6PZ 0.00000 -0.72437 0.00000 0.00000 2.52184
|
||
|
66 7PX 0.99289 0.00000 0.00000 -1.01252 0.00000
|
||
|
67 7PY 0.00000 0.00000 -1.03895 0.00000 0.00000
|
||
|
68 7PZ 0.00000 3.68774 0.00000 0.00000 3.74694
|
||
|
69 8D 0 0.00000 -0.14223 0.00000 0.00000 0.12200
|
||
|
70 8D+1 -0.10052 0.00000 0.00000 0.08835 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.09209 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00122 0.00000 0.00000 0.00196
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 1.80255 0.00000 0.00000 1.03806
|
||
|
75 9D+1 1.29576 0.00000 0.00000 -1.76897 0.00000
|
||
|
76 9D-1 0.00000 0.00000 -1.80124 0.00000 0.00000
|
||
|
77 9D+2 0.00000 -0.00651 0.00000 0.00000 -0.02314
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.14208 0.00000 0.00000 0.09601
|
||
|
80 10F+1 0.05324 0.00000 0.00000 -0.15082 0.00000
|
||
|
81 10F-1 0.00000 0.00000 -0.15165 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00112 0.00000 0.00000 -0.00021
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 -0.00077 0.00000 0.00000 0.00043 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00052 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.30460 3.38715 3.38715 3.72425 3.72899
|
||
|
1 1 O 1S 0.03520 0.00000 0.00000 0.02443 0.00000
|
||
|
2 2S -0.03837 0.00000 0.00000 -0.10413 0.00000
|
||
|
3 3S 0.63920 0.00000 0.00000 -0.59767 0.00000
|
||
|
4 4S -4.58427 0.00000 0.00000 1.13893 0.00000
|
||
|
5 5S -4.46399 0.00000 0.00000 0.07201 0.00000
|
||
|
6 6PX 0.00000 0.00000 -0.00333 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.00220 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.10390 0.00000 0.00000 -0.00197 0.00000
|
||
|
9 7PX 0.00000 0.00000 -0.03289 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.02937 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.46767 0.00000 0.00000 -0.08738 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.08392 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.08133 0.00000 0.00000 0.00000
|
||
|
14 8PZ 3.78458 0.00000 0.00000 -0.24905 0.00000
|
||
|
15 9PX 0.00000 0.00000 -0.00890 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.00716 0.00000 0.00000 0.00000
|
||
|
17 9PZ 1.74896 0.00000 0.00000 -0.12170 0.00000
|
||
|
18 10D 0 0.06322 0.00000 0.00000 -0.00118 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00040 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00036 0.00000 0.00000 0.00000
|
||
|
21 10D+2 -0.00026 0.00000 0.00000 0.01104 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.01021
|
||
|
23 11D 0 -0.15447 0.00000 0.00000 -0.02318 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00513 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00525 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.01567 0.00000 0.00000 -0.23446 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.23570
|
||
|
28 12D 0 -1.64599 0.00000 0.00000 0.04894 0.00000
|
||
|
29 12D+1 0.00000 0.00000 -0.04339 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -0.04189 0.00000 0.00000 0.00000
|
||
|
31 12D+2 -0.01444 0.00000 0.00000 -0.07485 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.08131
|
||
|
33 13F 0 -0.03121 0.00000 0.00000 -0.01760 0.00000
|
||
|
34 13F+1 0.00000 0.00000 -0.00029 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.00028 0.00000 0.00000 0.00000
|
||
|
36 13F+2 -0.00329 0.00000 0.00000 -0.08917 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.09212
|
||
|
38 13F+3 0.00000 0.00000 -0.09571 0.00000 0.00000
|
||
|
39 13F-3 0.00000 -0.09573 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.76996 0.00000 0.00000 0.14807 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.01304 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.01308 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.02825 0.00000 0.00000 1.08726 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 1.12161
|
||
|
45 14F+3 0.00000 0.00000 1.03573 0.00000 0.00000
|
||
|
46 14F-3 0.00000 1.03577 0.00000 0.00000 0.00000
|
||
|
47 15G 0 -0.04241 0.00000 0.00000 -0.00028 0.00000
|
||
|
48 15G+1 0.00000 0.00000 -0.00235 0.00000 0.00000
|
||
|
49 15G-1 0.00000 -0.00229 0.00000 0.00000 0.00000
|
||
|
50 15G+2 -0.00188 0.00000 0.00000 0.00191 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00168
|
||
|
52 15G+3 0.00000 0.00000 -0.00442 0.00000 0.00000
|
||
|
53 15G-3 0.00000 -0.00442 0.00000 0.00000 0.00000
|
||
|
54 15G+4 -0.00007 0.00000 0.00000 0.00144 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00146
|
||
|
56 2 H 1S -0.02483 0.00000 0.00000 -0.01214 0.00000
|
||
|
57 2S 1.88578 0.00000 0.00000 0.12761 0.00000
|
||
|
58 3S 6.88957 0.00000 0.00000 -0.82981 0.00000
|
||
|
59 4S 0.00352 0.00000 0.00000 0.10952 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00372 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00361 0.00000 0.00000 0.00000
|
||
|
62 5PZ -0.20331 0.00000 0.00000 0.03323 0.00000
|
||
|
63 6PX 0.00000 0.00000 -0.03498 0.00000 0.00000
|
||
|
64 6PY 0.00000 -0.03360 0.00000 0.00000 0.00000
|
||
|
65 6PZ 2.91339 0.00000 0.00000 -0.22017 0.00000
|
||
|
66 7PX 0.00000 0.00000 -0.02320 0.00000 0.00000
|
||
|
67 7PY 0.00000 -0.02222 0.00000 0.00000 0.00000
|
||
|
68 7PZ 2.81861 0.00000 0.00000 -0.36316 0.00000
|
||
|
69 8D 0 -0.01359 0.00000 0.00000 0.00258 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00027 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00019 0.00000 0.00000 0.00000
|
||
|
72 8D+2 -0.00122 0.00000 0.00000 -0.05265 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 -0.05425
|
||
|
74 9D 0 2.05627 0.00000 0.00000 -0.20420 0.00000
|
||
|
75 9D+1 0.00000 0.00000 -0.03908 0.00000 0.00000
|
||
|
76 9D-1 0.00000 -0.03720 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.01618 0.00000 0.00000 0.57169 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.58981
|
||
|
79 10F 0 0.08245 0.00000 0.00000 -0.04233 0.00000
|
||
|
80 10F+1 0.00000 0.00000 -0.00574 0.00000 0.00000
|
||
|
81 10F-1 0.00000 -0.00555 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00078 0.00000 0.00000 -0.02550 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 -0.02624
|
||
|
84 10F+3 0.00000 0.00000 0.04982 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.04982 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.78517 4.06210 4.06323 4.08036 4.13057
|
||
|
1 1 O 1S 0.09549 -0.00147 0.00000 0.00000 0.00000
|
||
|
2 2S -0.41597 0.00081 0.00000 0.00000 0.00000
|
||
|
3 3S -2.43533 -0.01688 0.00000 0.00000 0.00000
|
||
|
4 4S 4.61086 0.18048 0.00000 0.00000 0.00000
|
||
|
5 5S 0.76404 0.03303 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.00471
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.00508 0.00000
|
||
|
8 6PZ 0.01327 -0.00387 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.13224
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.13487 0.00000
|
||
|
11 7PZ -0.17317 -0.03695 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.96279
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.96739 0.00000
|
||
|
14 8PZ -1.47826 -0.05916 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.39330
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.39198 0.00000
|
||
|
17 9PZ -0.60474 -0.01162 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.00887 -0.00188 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00848
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00883 0.00000
|
||
|
21 10D+2 0.00208 -0.05383 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 -0.05388 0.00000 0.00000
|
||
|
23 11D 0 -0.06304 0.03675 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.87907
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.88221 0.00000
|
||
|
26 11D+2 0.03332 1.27765 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 1.27865 0.00000 0.00000
|
||
|
28 12D 0 0.38430 -0.02598 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 1.68418
|
||
|
30 12D-1 0.00000 0.00000 0.00000 1.68434 0.00000
|
||
|
31 12D+2 0.03516 -0.81850 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 -0.81909 0.00000 0.00000
|
||
|
33 13F 0 -0.07526 -0.00364 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.06872
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.06838 0.00000
|
||
|
36 13F+2 0.02269 -0.02900 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 -0.02911 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00084
|
||
|
39 13F-3 0.00000 0.00000 0.00000 -0.00088 0.00000
|
||
|
40 14F 0 0.57523 0.03232 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -1.14385
|
||
|
42 14F-1 0.00000 0.00000 0.00000 -1.14109 0.00000
|
||
|
43 14F+2 -0.27257 0.30160 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.30231 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00660
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00692 0.00000
|
||
|
47 15G 0 0.00678 -0.00273 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.09282
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.09520 0.00000
|
||
|
50 15G+2 0.00055 -0.00703 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 -0.00698 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00314
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00315 0.00000
|
||
|
54 15G+4 -0.00026 -0.00592 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 -0.00592 0.00000 0.00000
|
||
|
56 2 H 1S -0.04653 -0.00796 0.00000 0.00000 0.00000
|
||
|
57 2S 0.25540 0.04304 0.00000 0.00000 0.00000
|
||
|
58 3S -3.72435 -0.18795 0.00000 0.00000 0.00000
|
||
|
59 4S 0.40420 0.01790 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 -0.08469
|
||
|
61 5PY 0.00000 0.00000 0.00000 -0.08467 0.00000
|
||
|
62 5PZ 0.13463 0.01521 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.95501
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.95383 0.00000
|
||
|
65 6PZ -1.00107 -0.08361 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.87268
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.87332 0.00000
|
||
|
68 7PZ -1.59883 -0.08918 0.00000 0.00000 0.00000
|
||
|
69 8D 0 -0.01700 0.00608 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.12195
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.12210 0.00000
|
||
|
72 8D+2 0.01290 0.01300 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.01299 0.00000 0.00000
|
||
|
74 9D 0 -0.74621 -0.08259 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.74945
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.74787 0.00000
|
||
|
77 9D+2 -0.14313 0.21235 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.21270 0.00000 0.00000
|
||
|
79 10F 0 -0.18892 -0.00747 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.30540
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.30361 0.00000
|
||
|
82 10F+2 0.00614 0.08787 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.08784 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00142
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00141 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 4.50672 4.74238 4.78302 5.22136 6.06268
|
||
|
1 1 O 1S -0.04239 0.00000 0.00000 0.03579 0.00000
|
||
|
2 2S 0.22528 0.00000 0.00000 -0.19463 0.00000
|
||
|
3 3S 1.33357 0.00000 0.00000 -2.10699 0.00000
|
||
|
4 4S -0.36591 0.00000 0.00000 6.15507 0.00000
|
||
|
5 5S -1.45886 0.00000 0.00000 2.61296 0.00000
|
||
|
6 6PX 0.00000 0.00000 -0.04466 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.04369 0.00000 0.00000 -0.00059
|
||
|
8 6PZ -0.09195 0.00000 0.00000 0.03662 0.00000
|
||
|
9 7PX 0.00000 0.00000 -0.38123 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.38367 0.00000 0.00000 0.00046
|
||
|
11 7PZ -0.79842 0.00000 0.00000 -0.00696 0.00000
|
||
|
12 8PX 0.00000 0.00000 1.94575 0.00000 0.00000
|
||
|
13 8PY 0.00000 1.95838 0.00000 0.00000 -0.00177
|
||
|
14 8PZ 1.68036 0.00000 0.00000 -4.97063 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.22160 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.22123 0.00000 0.00000 0.00035
|
||
|
17 9PZ 0.82928 0.00000 0.00000 -0.90661 0.00000
|
||
|
18 10D 0 -0.00190 0.00000 0.00000 -0.07881 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.03297 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.03352 0.00000 0.00000 -0.00026
|
||
|
21 10D+2 0.00002 0.00000 0.00000 0.00240 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.76752 0.00000 0.00000 1.65671 0.00000
|
||
|
24 11D+1 0.00000 0.00000 -0.82510 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.82523 0.00000 0.00000 0.00021
|
||
|
26 11D+2 -0.04028 0.00000 0.00000 -0.00871 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -2.05084 0.00000 0.00000 1.45341 0.00000
|
||
|
29 12D+1 0.00000 0.00000 -1.35458 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -1.36131 0.00000 0.00000 -0.00066
|
||
|
31 12D+2 0.02636 0.00000 0.00000 0.00555 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.08061 0.00000 0.00000 -0.01541 0.00000
|
||
|
34 13F+1 0.00000 0.00000 -0.08525 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.08472 0.00000 0.00000 0.00002
|
||
|
36 13F+2 0.00239 0.00000 0.00000 -0.00033 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00082 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00084 0.00000 0.00000 0.00495
|
||
|
40 14F 0 1.26924 0.00000 0.00000 -1.20756 0.00000
|
||
|
41 14F+1 0.00000 0.00000 1.59648 0.00000 0.00000
|
||
|
42 14F-1 0.00000 1.59917 0.00000 0.00000 0.00182
|
||
|
43 14F+2 -0.01609 0.00000 0.00000 0.00113 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 -0.00277 0.00000 0.00000
|
||
|
46 14F-3 0.00000 -0.00285 0.00000 0.00000 -0.19834
|
||
|
47 15G 0 -0.08460 0.00000 0.00000 0.01626 0.00000
|
||
|
48 15G+1 0.00000 0.00000 -0.02290 0.00000 0.00000
|
||
|
49 15G-1 0.00000 -0.02166 0.00000 0.00000 -0.00037
|
||
|
50 15G+2 -0.00176 0.00000 0.00000 -0.00360 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00310 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00309 0.00000 0.00000 -0.09000
|
||
|
54 15G+4 0.00019 0.00000 0.00000 0.00002 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.18998 0.00000 0.00000 -0.25739 0.00000
|
||
|
57 2S 2.75552 0.00000 0.00000 -3.28848 0.00000
|
||
|
58 3S 0.15075 0.00000 0.00000 -5.02739 0.00000
|
||
|
59 4S 0.18726 0.00000 0.00000 0.29973 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.16124 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.16247 0.00000 0.00000 0.00265
|
||
|
62 5PZ 0.22275 0.00000 0.00000 0.45615 0.00000
|
||
|
63 6PX 0.00000 0.00000 -1.90792 0.00000 0.00000
|
||
|
64 6PY 0.00000 -1.91571 0.00000 0.00000 -0.00164
|
||
|
65 6PZ 0.18450 0.00000 0.00000 -3.94467 0.00000
|
||
|
66 7PX 0.00000 0.00000 -0.76068 0.00000 0.00000
|
||
|
67 7PY 0.00000 -0.76380 0.00000 0.00000 0.00093
|
||
|
68 7PZ -0.40470 0.00000 0.00000 -1.62843 0.00000
|
||
|
69 8D 0 0.23741 0.00000 0.00000 -0.18326 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.07877 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.07640 0.00000 0.00000 0.00009
|
||
|
72 8D+2 -0.00002 0.00000 0.00000 -0.00123 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 -0.96976 0.00000 0.00000 -1.29826 0.00000
|
||
|
75 9D+1 0.00000 0.00000 -1.74888 0.00000 0.00000
|
||
|
76 9D-1 0.00000 -1.75718 0.00000 0.00000 0.00101
|
||
|
77 9D+2 -0.00928 0.00000 0.00000 0.00129 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00937 0.00000 0.00000 -0.52407 0.00000
|
||
|
80 10F+1 0.00000 0.00000 -0.10472 0.00000 0.00000
|
||
|
81 10F-1 0.00000 -0.10685 0.00000 0.00000 0.00122
|
||
|
82 10F+2 0.00007 0.00000 0.00000 -0.00677 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 -0.00059 0.00000 0.00000
|
||
|
85 10F-3 0.00000 -0.00056 0.00000 0.00000 0.99246
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 6.06268 6.77506 6.77511 7.33344 7.34873
|
||
|
1 1 O 1S 0.00000 0.00103 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.00387 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.03229 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.05839 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.03263 0.00000 0.00000 0.00000
|
||
|
6 6PX -0.00055 0.00000 0.00000 0.00000 0.14337
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.14476 0.00000
|
||
|
8 6PZ 0.00000 0.00233 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00052 0.00000 0.00000 0.00000 -0.08463
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.08673 0.00000
|
||
|
11 7PZ 0.00000 0.00766 0.00000 0.00000 0.00000
|
||
|
12 8PX -0.00166 0.00000 0.00000 0.00000 0.99783
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.99416 0.00000
|
||
|
14 8PZ 0.00000 -0.05465 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00040 0.00000 0.00000 0.00000 0.16273
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.16074 0.00000
|
||
|
17 9PZ 0.00000 -0.01311 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00090 0.00000 0.00000 0.00000
|
||
|
19 10D+1 -0.00026 0.00000 0.00000 0.00000 0.03320
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.03261 0.00000
|
||
|
21 10D+2 0.00000 -0.01212 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 -0.01217 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00928 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00020 0.00000 0.00000 0.00000 -0.72206
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.71918 0.00000
|
||
|
26 11D+2 0.00000 -0.23171 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -0.23171 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.02412 0.00000 0.00000 0.00000
|
||
|
29 12D+1 -0.00072 0.00000 0.00000 0.00000 -0.46423
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.46136 0.00000
|
||
|
31 12D+2 0.00000 -0.16782 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 -0.16786 0.00000 0.00000
|
||
|
33 13F 0 0.00000 -0.00057 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00001 0.00000 0.00000 0.00000 -0.07540
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.07770 0.00000
|
||
|
36 13F+2 0.00000 -0.05827 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 -0.05826 0.00000 0.00000
|
||
|
38 13F+3 0.00495 0.00000 0.00000 0.00000 -0.00046
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00047 0.00000
|
||
|
40 14F 0 0.00000 -0.01215 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00188 0.00000 0.00000 0.00000 0.52421
|
||
|
42 14F-1 0.00000 0.00000 0.00000 -0.52456 0.00000
|
||
|
43 14F+2 0.00000 0.56795 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.56799 0.00000 0.00000
|
||
|
45 14F+3 -0.19834 0.00000 0.00000 0.00000 -0.00038
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00038 0.00000
|
||
|
47 15G 0 0.00000 0.00373 0.00000 0.00000 0.00000
|
||
|
48 15G+1 -0.00037 0.00000 0.00000 0.00000 -0.01391
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00885 0.00000
|
||
|
50 15G+2 0.00000 0.13810 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.13810 0.00000 0.00000
|
||
|
52 15G+3 -0.09000 0.00000 0.00000 0.00000 0.00246
|
||
|
53 15G-3 0.00000 0.00000 0.00000 -0.00248 0.00000
|
||
|
54 15G+4 0.00000 0.00314 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00314 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 -0.00066 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 -0.03997 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 -0.04961 0.00000 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00239 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00264 0.00000 0.00000 0.00000 -0.99778
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.99571 0.00000
|
||
|
62 5PZ 0.00000 0.01508 0.00000 0.00000 0.00000
|
||
|
63 6PX -0.00169 0.00000 0.00000 0.00000 0.29240
|
||
|
64 6PY 0.00000 0.00000 0.00000 -0.29219 0.00000
|
||
|
65 6PZ 0.00000 -0.04345 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00090 0.00000 0.00000 0.00000 -0.88648
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.88211 0.00000
|
||
|
68 7PZ 0.00000 -0.01016 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 -0.00158 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00009 0.00000 0.00000 0.00000 -0.00048
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00950 0.00000
|
||
|
72 8D+2 0.00000 0.12616 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.12618 0.00000 0.00000
|
||
|
74 9D 0 0.00000 -0.00509 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00096 0.00000 0.00000 0.00000 -0.98221
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.97322 0.00000
|
||
|
77 9D+2 0.00000 0.26850 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.26852 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00667 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00120 0.00000 0.00000 0.00000 -0.97828
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.97610 0.00000
|
||
|
82 10F+2 0.00000 1.07096 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 1.07109 0.00000 0.00000
|
||
|
84 10F+3 0.99246 0.00000 0.00000 0.00000 0.00270
|
||
|
85 10F-3 0.00000 0.00000 0.00000 -0.00273 0.00000
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 7.37915 8.01888 8.03478 8.09656 8.09671
|
||
|
1 1 O 1S -0.04814 0.00000 0.00000 0.00206 0.00000
|
||
|
2 2S 0.22848 0.00000 0.00000 -0.00863 0.00000
|
||
|
3 3S 1.54370 0.00000 0.00000 -0.06679 0.00000
|
||
|
4 4S -1.19731 0.00000 0.00000 0.13464 0.00000
|
||
|
5 5S -0.64863 0.00000 0.00000 0.14482 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.03419 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.03320 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.15894 0.00000 0.00000 0.00768 0.00000
|
||
|
9 7PX 0.00000 0.00000 -0.00185 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.00098 0.00000 0.00000 0.00000
|
||
|
11 7PZ -0.72779 0.00000 0.00000 0.02398 0.00000
|
||
|
12 8PX 0.00000 0.00000 -1.37779 0.00000 0.00000
|
||
|
13 8PY 0.00000 -1.37968 0.00000 0.00000 0.00000
|
||
|
14 8PZ 1.46234 0.00000 0.00000 -0.13550 0.00000
|
||
|
15 9PX 0.00000 0.00000 -0.21599 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.21741 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.33359 0.00000 0.00000 -0.04691 0.00000
|
||
|
18 10D 0 -0.08295 0.00000 0.00000 0.00829 0.00000
|
||
|
19 10D+1 0.00000 0.00000 -0.04803 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.04701 0.00000 0.00000 0.00000
|
||
|
21 10D+2 -0.00352 0.00000 0.00000 -0.01921 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.01942
|
||
|
23 11D 0 0.22894 0.00000 0.00000 0.00511 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.45939 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.46175 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.00134 0.00000 0.00000 -0.00123 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00105
|
||
|
28 12D 0 -0.87115 0.00000 0.00000 0.05439 0.00000
|
||
|
29 12D+1 0.00000 0.00000 1.02867 0.00000 0.00000
|
||
|
30 12D-1 0.00000 1.02953 0.00000 0.00000 0.00000
|
||
|
31 12D+2 -0.00323 0.00000 0.00000 0.21999 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.22028
|
||
|
33 13F 0 0.00506 0.00000 0.00000 0.00333 0.00000
|
||
|
34 13F+1 0.00000 0.00000 -0.12635 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.12691 0.00000 0.00000 0.00000
|
||
|
36 13F+2 -0.00013 0.00000 0.00000 -0.03905 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.03911
|
||
|
38 13F+3 0.00000 0.00000 -0.00053 0.00000 0.00000
|
||
|
39 13F-3 0.00000 -0.00054 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.12355 0.00000 0.00000 -0.02156 0.00000
|
||
|
41 14F+1 0.00000 0.00000 -0.47387 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.47592 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00777 0.00000 0.00000 -0.16672 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.16704
|
||
|
45 14F+3 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
46 14F-3 0.00000 -0.00003 0.00000 0.00000 0.00000
|
||
|
47 15G 0 -0.07495 0.00000 0.00000 -0.00505 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.42894 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.43252 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00112 0.00000 0.00000 0.17094 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.17137
|
||
|
52 15G+3 0.00000 0.00000 0.00554 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00550 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00006 0.00000 0.00000 0.00179 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00179
|
||
|
56 2 H 1S -0.00612 0.00000 0.00000 0.04308 0.00000
|
||
|
57 2S 1.02061 0.00000 0.00000 -0.12145 0.00000
|
||
|
58 3S 0.81296 0.00000 0.00000 -0.14914 0.00000
|
||
|
59 4S -0.12140 0.00000 0.00000 -0.02050 0.00000
|
||
|
60 5PX 0.00000 0.00000 -0.56568 0.00000 0.00000
|
||
|
61 5PY 0.00000 -0.54747 0.00000 0.00000 0.00000
|
||
|
62 5PZ -0.74978 0.00000 0.00000 -0.03976 0.00000
|
||
|
63 6PX 0.00000 0.00000 1.34011 0.00000 0.00000
|
||
|
64 6PY 0.00000 1.32613 0.00000 0.00000 0.00000
|
||
|
65 6PZ 1.10969 0.00000 0.00000 -0.01749 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.69934 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.70595 0.00000 0.00000 0.00000
|
||
|
68 7PZ -0.30748 0.00000 0.00000 -0.09857 0.00000
|
||
|
69 8D 0 0.04707 0.00000 0.00000 0.04272 0.00000
|
||
|
70 8D+1 0.00000 0.00000 -0.93442 0.00000 0.00000
|
||
|
71 8D-1 0.00000 -0.93500 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00183 0.00000 0.00000 1.19533 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 1.19701
|
||
|
74 9D 0 -0.50044 0.00000 0.00000 -0.04406 0.00000
|
||
|
75 9D+1 0.00000 0.00000 1.74210 0.00000 0.00000
|
||
|
76 9D-1 0.00000 1.74394 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00425 0.00000 0.00000 -0.76687 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 -0.76803
|
||
|
79 10F 0 -1.03871 0.00000 0.00000 0.01388 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.77438 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.77660 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.01365 0.00000 0.00000 -0.30256 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 -0.30317
|
||
|
84 10F+3 0.00000 0.00000 0.00178 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00176 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 8.13663 8.74009 8.76342 8.81677 9.29762
|
||
|
1 1 O 1S 0.03776 0.00000 0.00000 0.00500 0.00000
|
||
|
2 2S -0.16864 0.00000 0.00000 -0.11333 0.00000
|
||
|
3 3S -1.23791 0.00000 0.00000 -0.52312 0.00000
|
||
|
4 4S 2.05215 0.00000 0.00000 -2.34048 0.00000
|
||
|
5 5S 2.33259 0.00000 0.00000 -1.77980 0.00000
|
||
|
6 6PX 0.00000 0.00000 -0.27023 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.27078 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.14610 0.00000 0.00000 -0.18456 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.37461 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.37521 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.52406 0.00000 0.00000 0.97053 0.00000
|
||
|
12 8PX 0.00000 0.00000 -1.86216 0.00000 0.00000
|
||
|
13 8PY 0.00000 -1.86035 0.00000 0.00000 0.00000
|
||
|
14 8PZ -2.21305 0.00000 0.00000 1.01126 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.02984 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.03033 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.75987 0.00000 0.00000 0.58839 0.00000
|
||
|
18 10D 0 0.15972 0.00000 0.00000 0.04542 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.03725 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.03744 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00446 0.00000 0.00000 0.00100 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00294
|
||
|
23 11D 0 0.01564 0.00000 0.00000 -0.17575 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.90218 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.89643 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.00366 0.00000 0.00000 -0.00331 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00671
|
||
|
28 12D 0 0.97332 0.00000 0.00000 0.08494 0.00000
|
||
|
29 12D+1 0.00000 0.00000 1.06532 0.00000 0.00000
|
||
|
30 12D-1 0.00000 1.06546 0.00000 0.00000 0.00000
|
||
|
31 12D+2 -0.01145 0.00000 0.00000 -0.00006 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00031
|
||
|
33 13F 0 0.09706 0.00000 0.00000 0.25505 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.12358 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.12228 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00235 0.00000 0.00000 0.00189 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
38 13F+3 0.00000 0.00000 0.00016 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00015 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.41762 0.00000 0.00000 -0.39248 0.00000
|
||
|
41 14F+1 0.00000 0.00000 -1.06015 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -1.05564 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.01080 0.00000 0.00000 0.00324 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.00449
|
||
|
45 14F+3 0.00000 0.00000 0.00032 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00030 0.00000 0.00000 0.00000
|
||
|
47 15G 0 -0.15490 0.00000 0.00000 -0.36172 0.00000
|
||
|
48 15G+1 0.00000 0.00000 -0.00472 0.00000 0.00000
|
||
|
49 15G-1 0.00000 -0.00543 0.00000 0.00000 0.00000
|
||
|
50 15G+2 -0.01343 0.00000 0.00000 -0.00905 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00820
|
||
|
52 15G+3 0.00000 0.00000 -0.01131 0.00000 0.00000
|
||
|
53 15G-3 0.00000 -0.01093 0.00000 0.00000 0.00000
|
||
|
54 15G+4 -0.00012 0.00000 0.00000 -0.00010 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.99994
|
||
|
56 2 H 1S 0.73006 0.00000 0.00000 -0.41065 0.00000
|
||
|
57 2S -2.14306 0.00000 0.00000 0.00365 0.00000
|
||
|
58 3S -2.14103 0.00000 0.00000 3.59441 0.00000
|
||
|
59 4S -0.37720 0.00000 0.00000 0.01904 0.00000
|
||
|
60 5PX 0.00000 0.00000 -1.37416 0.00000 0.00000
|
||
|
61 5PY 0.00000 -1.38232 0.00000 0.00000 0.00000
|
||
|
62 5PZ -0.85472 0.00000 0.00000 -0.98011 0.00000
|
||
|
63 6PX 0.00000 0.00000 2.56153 0.00000 0.00000
|
||
|
64 6PY 0.00000 2.56393 0.00000 0.00000 0.00000
|
||
|
65 6PZ -0.02218 0.00000 0.00000 1.71329 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.28506 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.28329 0.00000 0.00000 0.00000
|
||
|
68 7PZ -1.51650 0.00000 0.00000 1.94735 0.00000
|
||
|
69 8D 0 0.72376 0.00000 0.00000 -0.80336 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.44410 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.43472 0.00000 0.00000 0.00000
|
||
|
72 8D+2 -0.06258 0.00000 0.00000 0.01091 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00477
|
||
|
74 9D 0 -0.56761 0.00000 0.00000 1.91780 0.00000
|
||
|
75 9D+1 0.00000 0.00000 1.36202 0.00000 0.00000
|
||
|
76 9D-1 0.00000 1.36330 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.04219 0.00000 0.00000 -0.00225 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00145
|
||
|
79 10F 0 0.35407 0.00000 0.00000 0.77311 0.00000
|
||
|
80 10F+1 0.00000 0.00000 1.00692 0.00000 0.00000
|
||
|
81 10F-1 0.00000 1.00528 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.02045 0.00000 0.00000 0.00731 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00725
|
||
|
84 10F+3 0.00000 0.00000 -0.00233 0.00000 0.00000
|
||
|
85 10F-3 0.00000 -0.00223 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
V V V V V
|
||
|
Eigenvalues -- 9.29762 9.46437 9.46438 9.87105 10.35666
|
||
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.01251 0.00000
|
||
|
2 2S -0.00004 0.00000 0.00000 0.11957 0.00000
|
||
|
3 3S -0.00033 0.00000 0.00000 2.10389 0.00000
|
||
|
4 4S 0.00001 0.00000 0.00000 -6.00657 0.00000
|
||
|
5 5S 0.00018 0.00000 0.00000 -5.35313 0.00000
|
||
|
6 6PX 0.00000 0.00000 -0.00904 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.00928 0.00000 0.00000 -1.33792
|
||
|
8 6PZ -0.00009 0.00000 0.00000 0.85659 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.01281 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.01301 0.00000 0.00000 1.71490
|
||
|
11 7PZ 0.00035 0.00000 0.00000 -1.38183 0.00000
|
||
|
12 8PX 0.00000 0.00000 -0.02808 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.02779 0.00000 0.00000 -0.93095
|
||
|
14 8PZ -0.00047 0.00000 0.00000 7.09002 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00156 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00158 0.00000 0.00000 0.30203
|
||
|
17 9PZ -0.00006 0.00000 0.00000 1.70711 0.00000
|
||
|
18 10D 0 0.00006 0.00000 0.00000 -0.07338 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00458 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00465 0.00000 0.00000 0.02790
|
||
|
21 10D+2 0.00294 0.00000 0.00000 -0.00625 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00007 0.00000 0.00000 -1.20353 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.01382 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.01344 0.00000 0.00000 -0.13033
|
||
|
26 11D+2 0.00671 0.00000 0.00000 0.00332 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00033 0.00000 0.00000 -2.71747 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.01443 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.01417 0.00000 0.00000 0.04534
|
||
|
31 12D+2 0.00031 0.00000 0.00000 -0.00315 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00007 0.00000 0.00000 -0.07230 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00314 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00307 0.00000 0.00000 -0.21526
|
||
|
36 13F+2 -0.00001 0.00000 0.00000 0.00450 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 -0.03262 0.00000 0.00000
|
||
|
39 13F-3 0.00000 -0.03262 0.00000 0.00000 -0.02045
|
||
|
40 14F 0 -0.00025 0.00000 0.00000 1.29535 0.00000
|
||
|
41 14F+1 0.00000 0.00000 -0.01821 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.01787 0.00000 0.00000 0.06155
|
||
|
43 14F+2 -0.00449 0.00000 0.00000 0.00209 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 -0.01994 0.00000 0.00000
|
||
|
46 14F-3 0.00000 -0.01994 0.00000 0.00000 0.00954
|
||
|
47 15G 0 0.00004 0.00000 0.00000 -0.51475 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00571 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00584 0.00000 0.00000 0.22869
|
||
|
50 15G+2 0.00820 0.00000 0.00000 -0.01147 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 1.00515 0.00000 0.00000
|
||
|
53 15G-3 0.00000 1.00515 0.00000 0.00000 -0.00613
|
||
|
54 15G+4 0.99994 0.00000 0.00000 0.00020 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 -1.34083 0.00000
|
||
|
57 2S -0.00065 0.00000 0.00000 6.23918 0.00000
|
||
|
58 3S 0.00022 0.00000 0.00000 6.15991 0.00000
|
||
|
59 4S -0.00005 0.00000 0.00000 0.27556 0.00000
|
||
|
60 5PX 0.00000 0.00000 -0.00876 0.00000 0.00000
|
||
|
61 5PY 0.00000 -0.00837 0.00000 0.00000 0.14069
|
||
|
62 5PZ -0.00034 0.00000 0.00000 -0.16291 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.02978 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.02903 0.00000 0.00000 -0.07044
|
||
|
65 6PZ 0.00011 0.00000 0.00000 4.08766 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00442 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00432 0.00000 0.00000 -0.01142
|
||
|
68 7PZ 0.00016 0.00000 0.00000 2.51654 0.00000
|
||
|
69 8D 0 -0.00021 0.00000 0.00000 0.71825 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.01529 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.01515 0.00000 0.00000 0.08233
|
||
|
72 8D+2 -0.00476 0.00000 0.00000 0.00521 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00035 0.00000 0.00000 0.96555 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.01308 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.01264 0.00000 0.00000 -0.10002
|
||
|
77 9D+2 -0.00145 0.00000 0.00000 0.00088 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00016 0.00000 0.00000 0.23810 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.01036 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00999 0.00000 0.00000 -0.20467
|
||
|
82 10F+2 -0.00725 0.00000 0.00000 0.00690 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.23062 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.23062 0.00000 0.00000 -0.00228
|
||
|
66 67 68 69 70
|
||
|
V V V V V
|
||
|
Eigenvalues -- 10.42863 10.51894 10.51945 11.20502 11.23106
|
||
|
1 1 O 1S 0.00000 -0.00012 0.00000 -0.00589 0.00000
|
||
|
2 2S 0.00000 -0.00078 0.00000 -0.02735 0.00000
|
||
|
3 3S 0.00000 0.01569 0.00000 -0.28921 0.00000
|
||
|
4 4S 0.00000 -0.13051 0.00000 -0.14544 0.00000
|
||
|
5 5S 0.00000 -0.09157 0.00000 -0.29786 0.00000
|
||
|
6 6PX -1.33809 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.21749
|
||
|
8 6PZ 0.00000 0.01489 0.00000 0.54189 0.00000
|
||
|
9 7PX 1.71954 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.15699
|
||
|
11 7PZ 0.00000 -0.00376 0.00000 -0.51010 0.00000
|
||
|
12 8PX -0.93776 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.73780
|
||
|
14 8PZ 0.00000 0.10872 0.00000 0.01640 0.00000
|
||
|
15 9PX 0.30084 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.16666
|
||
|
17 9PZ 0.00000 0.02715 0.00000 -0.06333 0.00000
|
||
|
18 10D 0 0.00000 0.01212 0.00000 0.35297 0.00000
|
||
|
19 10D+1 0.02737 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.58165
|
||
|
21 10D+2 0.00000 0.12272 0.00000 0.00377 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.12266 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.02144 0.00000 -0.00044 0.00000
|
||
|
24 11D+1 -0.13049 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.04710
|
||
|
26 11D+2 0.00000 -0.00231 0.00000 -0.00428 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -0.00221 0.00000 0.00000
|
||
|
28 12D 0 0.00000 -0.02060 0.00000 0.60102 0.00000
|
||
|
29 12D+1 0.05076 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.91337
|
||
|
31 12D+2 0.00000 0.19975 0.00000 0.00284 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.19979 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00420 0.00000 0.51965 0.00000
|
||
|
34 13F+1 -0.21026 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.24353
|
||
|
36 13F+2 0.00000 -0.15073 0.00000 0.06579 0.00000
|
||
|
37 13F-2 0.00000 0.00000 -0.15107 0.00000 0.00000
|
||
|
38 13F+3 -0.02140 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.03140
|
||
|
40 14F 0 0.00000 -0.00511 0.00000 -0.86303 0.00000
|
||
|
41 14F+1 0.05601 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.91936
|
||
|
43 14F+2 0.00000 -0.32014 0.00000 -0.02728 0.00000
|
||
|
44 14F-2 0.00000 0.00000 -0.32018 0.00000 0.00000
|
||
|
45 14F+3 0.00994 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.01350
|
||
|
47 15G 0 0.00000 0.01698 0.00000 0.87746 0.00000
|
||
|
48 15G+1 0.23061 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.99862
|
||
|
50 15G+2 0.00000 1.07038 0.00000 -0.01603 0.00000
|
||
|
51 15G-2 0.00000 0.00000 1.07093 0.00000 0.00000
|
||
|
52 15G+3 -0.00592 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 -0.00628
|
||
|
54 15G+4 0.00000 -0.00837 0.00000 0.00007 0.00000
|
||
|
55 15G-4 0.00000 0.00000 -0.00837 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 -0.04033 0.00000 -0.37662 0.00000
|
||
|
57 2S 0.00000 0.06986 0.00000 -1.05031 0.00000
|
||
|
58 3S 0.00000 0.15375 0.00000 1.08228 0.00000
|
||
|
59 4S 0.00000 -0.00060 0.00000 -0.05266 0.00000
|
||
|
60 5PX 0.13866 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.05197
|
||
|
62 5PZ 0.00000 -0.05110 0.00000 -0.86939 0.00000
|
||
|
63 6PX -0.06422 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 1.00454
|
||
|
65 6PZ 0.00000 0.10888 0.00000 0.33533 0.00000
|
||
|
66 7PX -0.00867 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.37257
|
||
|
68 7PZ 0.00000 0.06756 0.00000 0.62604 0.00000
|
||
|
69 8D 0 0.00000 -0.00573 0.00000 -0.40616 0.00000
|
||
|
70 8D+1 0.08061 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.73684
|
||
|
72 8D+2 0.00000 -0.30560 0.00000 0.00910 0.00000
|
||
|
73 8D-2 0.00000 0.00000 -0.30580 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.05299 0.00000 0.46056 0.00000
|
||
|
75 9D+1 -0.09493 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.47354
|
||
|
77 9D+2 0.00000 -0.20513 0.00000 -0.00830 0.00000
|
||
|
78 9D-2 0.00000 0.00000 -0.20517 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.01189 0.00000 -0.11664 0.00000
|
||
|
80 10F+1 -0.20399 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.35078
|
||
|
82 10F+2 0.00000 -0.60551 0.00000 0.00777 0.00000
|
||
|
83 10F-2 0.00000 0.00000 -0.60582 0.00000 0.00000
|
||
|
84 10F+3 -0.00227 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
V V V V V
|
||
|
Eigenvalues -- 11.28237 11.43689 11.43699 11.57006 11.60463
|
||
|
1 1 O 1S 0.00000 0.00000 0.00000 -0.00513 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.01698 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.28968 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 2.27815 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.73677 0.00000
|
||
|
6 6PX 0.22027 0.00000 -0.03513 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.03248 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.35845 0.00000
|
||
|
9 7PX -0.16184 0.00000 0.04730 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.04561 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 -0.77951 0.00000
|
||
|
12 8PX -0.73514 0.00000 -0.00369 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.00745 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 -1.35398 0.00000
|
||
|
15 9PX -0.16741 0.00000 0.01035 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00932 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 -0.28477 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 -0.22527 0.00000
|
||
|
19 10D+1 0.58015 0.00000 -0.02405 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.02058 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 -0.00691 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00695
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.58748 0.00000
|
||
|
24 11D+1 -0.04795 0.00000 0.00143 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00134 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.01109 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.01342
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.32927 0.00000
|
||
|
29 12D+1 0.91303 0.00000 -0.02342 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -0.01728 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.06750 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.10974
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.60629 0.00000
|
||
|
34 13F+1 0.23964 0.00000 0.00325 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00557 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.69648 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 1.16039
|
||
|
38 13F+3 0.03902 0.00000 1.15321 0.00000 0.00000
|
||
|
39 13F-3 0.00000 1.15344 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 -0.33034 0.00000
|
||
|
41 14F+1 -0.91743 0.00000 0.02136 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.01489 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 -0.40105 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.65925
|
||
|
45 14F+3 -0.01684 0.00000 -0.50545 0.00000 0.00000
|
||
|
46 14F-3 0.00000 -0.50556 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 -0.32177 0.00000
|
||
|
48 15G+1 1.00062 0.00000 -0.02804 0.00000 0.00000
|
||
|
49 15G-1 0.00000 -0.02152 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.14386 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.21669
|
||
|
52 15G+3 -0.00593 0.00000 0.03476 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.03473 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 -0.00058 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 -0.00087
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.69401 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00000 -1.60604 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00000 -1.63303 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00000 0.07842 0.00000
|
||
|
60 5PX 0.05255 0.00000 -0.00048 0.00000 0.00000
|
||
|
61 5PY 0.00000 -0.00023 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.82669 0.00000
|
||
|
63 6PX 1.00340 0.00000 -0.02754 0.00000 0.00000
|
||
|
64 6PY 0.00000 -0.02066 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 -2.06886 0.00000
|
||
|
66 7PX 0.37269 0.00000 -0.00916 0.00000 0.00000
|
||
|
67 7PY 0.00000 -0.00654 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 -0.57392 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 -0.01487 0.00000
|
||
|
70 8D+1 0.73464 0.00000 -0.02561 0.00000 0.00000
|
||
|
71 8D-1 0.00000 -0.02097 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.01074 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.02358
|
||
|
74 9D 0 0.00000 0.00000 0.00000 -0.84705 0.00000
|
||
|
75 9D+1 0.47461 0.00000 -0.01183 0.00000 0.00000
|
||
|
76 9D-1 0.00000 -0.00839 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 -0.15093 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 -0.24612
|
||
|
79 10F 0 0.00000 0.00000 0.00000 -0.23895 0.00000
|
||
|
80 10F+1 0.35187 0.00000 -0.01867 0.00000 0.00000
|
||
|
81 10F-1 0.00000 -0.01633 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 -0.08935 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 -0.13587
|
||
|
84 10F+3 0.00037 0.00000 0.05139 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.05139 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
V V V V V
|
||
|
Eigenvalues -- 11.63299 12.18805 12.24378 12.51754 12.51758
|
||
|
1 1 O 1S -0.00468 0.00000 0.00000 0.00000 -0.00147
|
||
|
2 2S 0.01160 0.00000 0.00000 0.00000 0.00461
|
||
|
3 3S -0.22971 0.00000 0.00000 0.00000 0.04126
|
||
|
4 4S 1.69607 0.00000 0.00000 0.00000 -0.05288
|
||
|
5 5S 0.51658 0.00000 0.00000 0.00000 -0.03419
|
||
|
6 6PX 0.00000 0.00000 -0.26609 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.27151 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.31079 0.00000 0.00000 0.00000 0.00426
|
||
|
9 7PX 0.00000 0.00000 0.46364 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.47261 0.00000 0.00000 0.00000
|
||
|
11 7PZ -0.63646 0.00000 0.00000 0.00000 -0.02158
|
||
|
12 8PX 0.00000 0.00000 -0.56823 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.57340 0.00000 0.00000 0.00000
|
||
|
14 8PZ -0.99439 0.00000 0.00000 0.00000 0.06238
|
||
|
15 9PX 0.00000 0.00000 -0.07251 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.07073 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.21339 0.00000 0.00000 0.00000 0.01191
|
||
|
18 10D 0 -0.14528 0.00000 0.00000 0.00000 0.00763
|
||
|
19 10D+1 0.00000 0.00000 -0.41694 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.41938 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00381 0.00000 0.00000 0.00000 1.34799
|
||
|
22 10D-2 0.00000 0.00000 0.00000 1.34809 0.00000
|
||
|
23 11D 0 0.44026 0.00000 0.00000 0.00000 -0.01488
|
||
|
24 11D+1 0.00000 0.00000 0.20097 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.20254 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.00877 0.00000 0.00000 0.00000 -1.08216
|
||
|
27 11D-2 0.00000 0.00000 0.00000 -1.08222 0.00000
|
||
|
28 12D 0 0.27826 0.00000 0.00000 0.00000 -0.02891
|
||
|
29 12D+1 0.00000 0.00000 0.39300 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.39237 0.00000 0.00000 0.00000
|
||
|
31 12D+2 -0.08650 0.00000 0.00000 0.00000 0.34993
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.34993 0.00000
|
||
|
33 13F 0 0.49065 0.00000 0.00000 0.00000 -0.00354
|
||
|
34 13F+1 0.00000 0.00000 1.13163 0.00000 0.00000
|
||
|
35 13F-1 0.00000 1.12978 0.00000 0.00000 0.00000
|
||
|
36 13F+2 -0.92583 0.00000 0.00000 0.00000 0.01779
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.01777 0.00000
|
||
|
38 13F+3 0.00000 0.00000 -0.01540 0.00000 0.00000
|
||
|
39 13F-3 0.00000 -0.01620 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.30121 0.00000 0.00000 0.00000 0.02075
|
||
|
41 14F+1 0.00000 0.00000 -0.74598 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.74505 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.52252 0.00000 0.00000 0.00000 0.06467
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.06472 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00672 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00707 0.00000 0.00000 0.00000
|
||
|
47 15G 0 -0.18659 0.00000 0.00000 0.00000 -0.01164
|
||
|
48 15G+1 0.00000 0.00000 0.11126 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.11060 0.00000 0.00000 0.00000
|
||
|
50 15G+2 -0.16410 0.00000 0.00000 0.00000 -0.12252
|
||
|
51 15G-2 0.00000 0.00000 0.00000 -0.12262 0.00000
|
||
|
52 15G+3 0.00000 0.00000 -0.00069 0.00000 0.00000
|
||
|
53 15G-3 0.00000 -0.00071 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00066 0.00000 0.00000 0.00000 -0.00152
|
||
|
55 15G-4 0.00000 0.00000 0.00000 -0.00152 0.00000
|
||
|
56 2 H 1S 0.49681 0.00000 0.00000 0.00000 0.00006
|
||
|
57 2S -1.26325 0.00000 0.00000 0.00000 0.05861
|
||
|
58 3S -1.14239 0.00000 0.00000 0.00000 0.02936
|
||
|
59 4S 0.05717 0.00000 0.00000 0.00000 0.00238
|
||
|
60 5PX 0.00000 0.00000 -0.04487 0.00000 0.00000
|
||
|
61 5PY 0.00000 -0.04520 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.56638 0.00000 0.00000 0.00000 0.01686
|
||
|
63 6PX 0.00000 0.00000 0.45952 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.45977 0.00000 0.00000 0.00000
|
||
|
65 6PZ -1.53040 0.00000 0.00000 0.00000 0.01576
|
||
|
66 7PX 0.00000 0.00000 0.23127 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.23118 0.00000 0.00000 0.00000
|
||
|
68 7PZ -0.38450 0.00000 0.00000 0.00000 0.01004
|
||
|
69 8D 0 -0.03868 0.00000 0.00000 0.00000 0.00611
|
||
|
70 8D+1 0.00000 0.00000 -0.14061 0.00000 0.00000
|
||
|
71 8D-1 0.00000 -0.14227 0.00000 0.00000 0.00000
|
||
|
72 8D+2 -0.02095 0.00000 0.00000 0.00000 0.07571
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.07573 0.00000
|
||
|
74 9D 0 -0.60812 0.00000 0.00000 0.00000 -0.00601
|
||
|
75 9D+1 0.00000 0.00000 0.37374 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.37485 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.19427 0.00000 0.00000 0.00000 0.00189
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00192 0.00000
|
||
|
79 10F 0 -0.18929 0.00000 0.00000 0.00000 -0.00665
|
||
|
80 10F+1 0.00000 0.00000 -0.21679 0.00000 0.00000
|
||
|
81 10F-1 0.00000 -0.21799 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.10340 0.00000 0.00000 0.00000 0.15189
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.15195 0.00000
|
||
|
84 10F+3 0.00000 0.00000 -0.00078 0.00000 0.00000
|
||
|
85 10F-3 0.00000 -0.00082 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
V V V V V
|
||
|
Eigenvalues -- 13.93865 14.24389 14.29434 16.41848 42.23854
|
||
|
1 1 O 1S 0.09744 0.00000 0.00000 -0.01077 2.16908
|
||
|
2 2S -0.08625 0.00000 0.00000 -0.09375 3.04953
|
||
|
3 3S -0.82336 0.00000 0.00000 -2.36521 2.92977
|
||
|
4 4S -0.86416 0.00000 0.00000 7.88382 -2.66517
|
||
|
5 5S 0.63695 0.00000 0.00000 3.48147 -0.72537
|
||
|
6 6PX 0.00000 0.00000 0.18397 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.18475 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.72152 0.00000 0.00000 0.78257 0.12445
|
||
|
9 7PX 0.00000 0.00000 -0.14221 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.14346 0.00000 0.00000 0.00000
|
||
|
11 7PZ 1.97768 0.00000 0.00000 -1.18830 -0.63947
|
||
|
12 8PX 0.00000 0.00000 -1.49287 0.00000 0.00000
|
||
|
13 8PY 0.00000 -1.49540 0.00000 0.00000 0.00000
|
||
|
14 8PZ -1.06186 0.00000 0.00000 -6.43256 1.74317
|
||
|
15 9PX 0.00000 0.00000 -0.02086 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.02097 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.07584 0.00000 0.00000 -1.12281 0.40636
|
||
|
18 10D 0 -0.94638 0.00000 0.00000 -1.19812 0.13240
|
||
|
19 10D+1 0.00000 0.00000 -1.27309 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -1.27171 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.01049 0.00000 0.00000 0.00452 0.00003
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.31021 0.00000 0.00000 3.08545 -0.17986
|
||
|
24 11D+1 0.00000 0.00000 1.90096 0.00000 0.00000
|
||
|
25 11D-1 0.00000 1.90251 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.00804 0.00000 0.00000 -0.00392 0.00027
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.58584 0.00000 0.00000 1.91503 -0.84672
|
||
|
29 12D+1 0.00000 0.00000 0.65160 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.65329 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00192 0.00000 0.00000 0.00134 -0.00019
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.60616 0.00000 0.00000 -0.58276 -0.09836
|
||
|
34 13F+1 0.00000 0.00000 -0.29228 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.29243 0.00000 0.00000 0.00000
|
||
|
36 13F+2 -0.00212 0.00000 0.00000 0.00078 -0.00003
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00050 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00051 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.73776 0.00000 0.00000 -1.27187 0.43284
|
||
|
41 14F+1 0.00000 0.00000 -1.02761 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -1.02951 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00222 0.00000 0.00000 -0.00005 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 -0.00016 0.00000 0.00000
|
||
|
46 14F-3 0.00000 -0.00016 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.32524 0.00000 0.00000 0.62529 -0.08474
|
||
|
48 15G+1 0.00000 0.00000 0.76852 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.76985 0.00000 0.00000 0.00000
|
||
|
50 15G+2 -0.00220 0.00000 0.00000 -0.00021 0.00001
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 -0.00007 0.00000 0.00000
|
||
|
53 15G-3 0.00000 -0.00008 0.00000 0.00000 0.00000
|
||
|
54 15G+4 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.61716 0.00000 0.00000 1.27014 -0.04154
|
||
|
57 2S -0.49970 0.00000 0.00000 -6.75466 1.37742
|
||
|
58 3S 0.64289 0.00000 0.00000 -5.18960 1.29472
|
||
|
59 4S -0.20002 0.00000 0.00000 -0.00133 -0.07307
|
||
|
60 5PX 0.00000 0.00000 -0.27182 0.00000 0.00000
|
||
|
61 5PY 0.00000 -0.27304 0.00000 0.00000 0.00000
|
||
|
62 5PZ -0.80417 0.00000 0.00000 -0.31214 0.15397
|
||
|
63 6PX 0.00000 0.00000 1.78815 0.00000 0.00000
|
||
|
64 6PY 0.00000 1.79211 0.00000 0.00000 0.00000
|
||
|
65 6PZ 1.15390 0.00000 0.00000 -5.04976 0.59347
|
||
|
66 7PX 0.00000 0.00000 0.34725 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.34777 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.31329 0.00000 0.00000 -2.10449 0.41591
|
||
|
69 8D 0 0.34959 0.00000 0.00000 -1.33633 0.01232
|
||
|
70 8D+1 0.00000 0.00000 0.77259 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.77488 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00066 0.00000 0.00000 0.00009 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.85365 0.00000 0.00000 -1.40400 -0.08610
|
||
|
75 9D+1 0.00000 0.00000 1.21032 0.00000 0.00000
|
||
|
76 9D-1 0.00000 1.21229 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00083 0.00000 0.00000 0.00003 0.00001
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.66106 0.00000 0.00000 -0.53242 -0.25261
|
||
|
80 10F+1 0.00000 0.00000 0.92577 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.92842 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00198 0.00000 0.00000 0.00047 -0.00004
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
85 10F-3 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 O 1S 0.36055
|
||
|
2 2S -0.29229 0.25372
|
||
|
3 3S -0.02530 0.05615 0.07755
|
||
|
4 4S -0.07445 0.13102 0.15548 0.31333
|
||
|
5 5S -0.03592 0.06510 0.07968 0.16076 0.09752
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00382 0.00628 0.00785 0.01622 0.02661
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ -0.00494 0.00954 0.01362 0.02809 0.04829
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ -0.00592 0.01154 0.01655 0.03411 0.05818
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.00540 0.00995 0.01308 0.02673 0.03295
|
||
|
18 10D 0 -0.00001 0.00004 0.00005 0.00009 -0.00046
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 -0.00014 0.00021 0.00021 0.00042 0.00021
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00041 0.00061 0.00054 0.00105 -0.00141
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00025 -0.00026 -0.00014 -0.00029 -0.00017
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00027 0.00031 0.00010 0.00015 -0.00247
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 -0.00043 0.00077 0.00093 0.00186 0.00087
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00003 -0.00008 -0.00011 -0.00021 0.00009
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00001 -0.00002 -0.00004 -0.00007 -0.00013
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00019 -0.00027 -0.00025 -0.00049 0.00010
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00005 -0.00011 -0.00015 -0.00030 -0.00039
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 -0.00002 0.00003 0.00003 0.00005 -0.00003
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00001 0.00002
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.00252 0.00436 0.00474 0.00937 -0.00357
|
||
|
57 2S -0.00534 0.00965 0.01071 0.02111 -0.01129
|
||
|
58 3S 0.00030 -0.00065 -0.00209 -0.00477 -0.02965
|
||
|
59 4S 0.00030 -0.00074 -0.00121 -0.00249 -0.00414
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ -0.00066 0.00114 0.00128 0.00257 0.00027
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ -0.00084 0.00184 0.00241 0.00478 0.00003
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ -0.00059 0.00110 0.00129 0.00256 -0.00046
|
||
|
69 8D 0 -0.00021 0.00040 0.00047 0.00094 0.00006
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00001 -0.00002 -0.00002 -0.00005 -0.00003
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 -0.00007 0.00022 0.00032 0.00064 -0.00011
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 -0.00005 0.00009 0.00011 0.00023 0.00024
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 -0.00006 0.00012 0.00015 0.00031 0.00005
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 -0.00001 -0.00001 0.00001
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.03376
|
||
|
7 6PY 0.00000 0.03594
|
||
|
8 6PZ 0.00000 0.00000 0.02309
|
||
|
9 7PX 0.06192 0.00000 0.00000 0.11356
|
||
|
10 7PY 0.00000 0.06681 0.00000 0.00000 0.12419
|
||
|
11 7PZ 0.00000 0.00000 0.04266 0.00000 0.00000
|
||
|
12 8PX 0.07771 0.00000 0.00000 0.14251 0.00000
|
||
|
13 8PY 0.00000 0.08422 0.00000 0.00000 0.15654
|
||
|
14 8PZ 0.00000 0.00000 0.05124 0.00000 0.00000
|
||
|
15 9PX 0.05156 0.00000 0.00000 0.09456 0.00000
|
||
|
16 9PY 0.00000 0.04468 0.00000 0.00000 0.08304
|
||
|
17 9PZ 0.00000 0.00000 0.02478 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.00061 0.00000 0.00000
|
||
|
19 10D+1 -0.00033 0.00000 0.00000 -0.00060 0.00000
|
||
|
20 10D-1 0.00000 -0.00034 0.00000 0.00000 -0.00063
|
||
|
21 10D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.00232 0.00000 0.00000
|
||
|
24 11D+1 -0.00124 0.00000 0.00000 -0.00228 0.00000
|
||
|
25 11D-1 0.00000 -0.00139 0.00000 0.00000 -0.00258
|
||
|
26 11D+2 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -0.00309 0.00000 0.00000
|
||
|
29 12D+1 -0.00245 0.00000 0.00000 -0.00450 0.00000
|
||
|
30 12D-1 0.00000 -0.00289 0.00000 0.00000 -0.00538
|
||
|
31 12D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00023 0.00000 0.00000
|
||
|
34 13F+1 0.00015 0.00000 0.00000 0.00027 0.00000
|
||
|
35 13F-1 0.00000 -0.00017 0.00000 0.00000 -0.00031
|
||
|
36 13F+2 0.00000 0.00000 -0.00011 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 -0.00019 0.00000 0.00000 -0.00035 0.00000
|
||
|
39 13F-3 0.00000 -0.00046 0.00000 0.00000 -0.00086
|
||
|
40 14F 0 0.00000 0.00000 0.00041 0.00000 0.00000
|
||
|
41 14F+1 0.00047 0.00000 0.00000 0.00086 0.00000
|
||
|
42 14F-1 0.00000 -0.00019 0.00000 0.00000 -0.00035
|
||
|
43 14F+2 0.00000 0.00000 -0.00030 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 -0.00061 0.00000 0.00000 -0.00111 0.00000
|
||
|
46 14F-3 0.00000 -0.00128 0.00000 0.00000 -0.00238
|
||
|
47 15G 0 0.00000 0.00000 -0.00007 0.00000 0.00000
|
||
|
48 15G+1 -0.00005 0.00000 0.00000 -0.00010 0.00000
|
||
|
49 15G-1 0.00000 -0.00004 0.00000 0.00000 -0.00008
|
||
|
50 15G+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00002 0.00000 0.00000 0.00003 0.00000
|
||
|
53 15G-3 0.00000 0.00004 0.00000 0.00000 0.00007
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 -0.00970 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 -0.02581 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 -0.03334 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 -0.00361 0.00000 0.00000
|
||
|
60 5PX 0.00080 0.00000 0.00000 0.00148 0.00000
|
||
|
61 5PY 0.00000 0.00078 0.00000 0.00000 0.00145
|
||
|
62 5PZ 0.00000 0.00000 -0.00114 0.00000 0.00000
|
||
|
63 6PX 0.00212 0.00000 0.00000 0.00388 0.00000
|
||
|
64 6PY 0.00000 0.00191 0.00000 0.00000 0.00355
|
||
|
65 6PZ 0.00000 0.00000 -0.00270 0.00000 0.00000
|
||
|
66 7PX 0.00533 0.00000 0.00000 0.00978 0.00000
|
||
|
67 7PY 0.00000 0.00395 0.00000 0.00000 0.00734
|
||
|
68 7PZ 0.00000 0.00000 -0.00202 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 -0.00046 0.00000 0.00000
|
||
|
70 8D+1 0.00037 0.00000 0.00000 0.00067 0.00000
|
||
|
71 8D-1 0.00000 0.00038 0.00000 0.00000 0.00070
|
||
|
72 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 -0.00050 0.00000 0.00000
|
||
|
75 9D+1 0.00100 0.00000 0.00000 0.00183 0.00000
|
||
|
76 9D-1 0.00000 0.00079 0.00000 0.00000 0.00146
|
||
|
77 9D+2 0.00000 0.00000 0.00016 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 -0.00012 0.00000 0.00000
|
||
|
80 10F+1 0.00026 0.00000 0.00000 0.00047 0.00000
|
||
|
81 10F-1 0.00000 0.00023 0.00000 0.00000 0.00042
|
||
|
82 10F+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 -0.00002 0.00000 0.00000 -0.00003 0.00000
|
||
|
85 10F-3 0.00000 -0.00003 0.00000 0.00000 -0.00005
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.07885
|
||
|
12 8PX 0.00000 0.17886
|
||
|
13 8PY 0.00000 0.00000 0.19733
|
||
|
14 8PZ 0.09469 0.00000 0.00000 0.11373
|
||
|
15 9PX 0.00000 0.11868 0.00000 0.00000 0.07875
|
||
|
16 9PY 0.00000 0.00000 0.10468 0.00000 0.00000
|
||
|
17 9PZ 0.04573 0.00000 0.00000 0.05494 0.00000
|
||
|
18 10D 0 -0.00114 0.00000 0.00000 -0.00136 0.00000
|
||
|
19 10D+1 0.00000 -0.00075 0.00000 0.00000 -0.00050
|
||
|
20 10D-1 0.00000 0.00000 -0.00079 0.00000 0.00000
|
||
|
21 10D+2 0.00002 0.00000 0.00000 0.00002 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00430 0.00000 0.00000 -0.00516 0.00000
|
||
|
24 11D+1 0.00000 -0.00286 0.00000 0.00000 -0.00190
|
||
|
25 11D-1 0.00000 0.00000 -0.00325 0.00000 0.00000
|
||
|
26 11D+2 -0.00008 0.00000 0.00000 -0.00010 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00573 0.00000 0.00000 -0.00688 0.00000
|
||
|
29 12D+1 0.00000 -0.00564 0.00000 0.00000 -0.00374
|
||
|
30 12D-1 0.00000 0.00000 -0.00678 0.00000 0.00000
|
||
|
31 12D+2 -0.00002 0.00000 0.00000 -0.00002 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00042 0.00000 0.00000 0.00050 0.00000
|
||
|
34 13F+1 0.00000 0.00034 0.00000 0.00000 0.00022
|
||
|
35 13F-1 0.00000 0.00000 -0.00039 0.00000 0.00000
|
||
|
36 13F+2 -0.00021 0.00000 0.00000 -0.00025 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 -0.00044 0.00000 0.00000 -0.00029
|
||
|
39 13F-3 0.00000 0.00000 -0.00108 0.00000 0.00000
|
||
|
40 14F 0 0.00076 0.00000 0.00000 0.00091 0.00000
|
||
|
41 14F+1 0.00000 0.00107 0.00000 0.00000 0.00071
|
||
|
42 14F-1 0.00000 0.00000 -0.00045 0.00000 0.00000
|
||
|
43 14F+2 -0.00056 0.00000 0.00000 -0.00067 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 -0.00139 0.00000 0.00000 -0.00093
|
||
|
46 14F-3 0.00000 0.00000 -0.00301 0.00000 0.00000
|
||
|
47 15G 0 -0.00012 0.00000 0.00000 -0.00015 0.00000
|
||
|
48 15G+1 0.00000 -0.00012 0.00000 0.00000 -0.00008
|
||
|
49 15G-1 0.00000 0.00000 -0.00010 0.00000 0.00000
|
||
|
50 15G+2 0.00004 0.00000 0.00000 0.00005 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00004 0.00000 0.00000 0.00003
|
||
|
53 15G-3 0.00000 0.00000 0.00009 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.01803 0.00000 0.00000 -0.02164 0.00000
|
||
|
57 2S -0.04794 0.00000 0.00000 -0.05753 0.00000
|
||
|
58 3S -0.06172 0.00000 0.00000 -0.07411 0.00000
|
||
|
59 4S -0.00667 0.00000 0.00000 -0.00802 0.00000
|
||
|
60 5PX 0.00000 0.00185 0.00000 0.00000 0.00123
|
||
|
61 5PY 0.00000 0.00000 0.00183 0.00000 0.00000
|
||
|
62 5PZ -0.00212 0.00000 0.00000 -0.00254 0.00000
|
||
|
63 6PX 0.00000 0.00487 0.00000 0.00000 0.00323
|
||
|
64 6PY 0.00000 0.00000 0.00447 0.00000 0.00000
|
||
|
65 6PZ -0.00503 0.00000 0.00000 -0.00604 0.00000
|
||
|
66 7PX 0.00000 0.01227 0.00000 0.00000 0.00815
|
||
|
67 7PY 0.00000 0.00000 0.00925 0.00000 0.00000
|
||
|
68 7PZ -0.00376 0.00000 0.00000 -0.00452 0.00000
|
||
|
69 8D 0 -0.00087 0.00000 0.00000 -0.00104 0.00000
|
||
|
70 8D+1 0.00000 0.00084 0.00000 0.00000 0.00056
|
||
|
71 8D-1 0.00000 0.00000 0.00089 0.00000 0.00000
|
||
|
72 8D+2 -0.00001 0.00000 0.00000 -0.00001 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 -0.00093 0.00000 0.00000 -0.00112 0.00000
|
||
|
75 9D+1 0.00000 0.00229 0.00000 0.00000 0.00152
|
||
|
76 9D-1 0.00000 0.00000 0.00184 0.00000 0.00000
|
||
|
77 9D+2 0.00030 0.00000 0.00000 0.00036 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 -0.00022 0.00000 0.00000 -0.00026 0.00000
|
||
|
80 10F+1 0.00000 0.00059 0.00000 0.00000 0.00039
|
||
|
81 10F-1 0.00000 0.00000 0.00053 0.00000 0.00000
|
||
|
82 10F+2 0.00004 0.00000 0.00000 0.00005 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 -0.00004 0.00000 0.00000 -0.00002
|
||
|
85 10F-3 0.00000 0.00000 -0.00006 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.05553
|
||
|
17 9PZ 0.00000 0.02689
|
||
|
18 10D 0 0.00000 -0.00064 0.00002
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.00042 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.00240 0.00007 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
25 11D-1 -0.00172 0.00000 0.00000 0.00000 0.00001
|
||
|
26 11D+2 0.00000 -0.00006 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 -0.00325 0.00009 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
30 12D-1 -0.00360 0.00000 0.00000 0.00000 0.00003
|
||
|
31 12D+2 0.00000 0.00005 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00023 -0.00001 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 -0.00021 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 -0.00012 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 -0.00057 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00041 -0.00001 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 -0.00024 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 -0.00033 0.00001 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
46 14F-3 -0.00159 0.00000 0.00000 0.00000 0.00001
|
||
|
47 15G 0 0.00000 -0.00007 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 -0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 -0.00992 0.00029 0.00000 0.00000
|
||
|
57 2S 0.00000 -0.02649 0.00075 0.00000 0.00000
|
||
|
58 3S 0.00000 -0.03521 0.00092 0.00000 0.00000
|
||
|
59 4S 0.00000 -0.00387 0.00010 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
61 5PY 0.00097 0.00000 0.00000 0.00000 -0.00001
|
||
|
62 5PZ 0.00000 -0.00112 0.00004 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
64 6PY 0.00237 0.00000 0.00000 0.00000 -0.00002
|
||
|
65 6PZ 0.00000 -0.00269 0.00008 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 -0.00005 0.00000
|
||
|
67 7PY 0.00491 0.00000 0.00000 0.00000 -0.00004
|
||
|
68 7PZ 0.00000 -0.00205 0.00006 0.00000 0.00000
|
||
|
69 8D 0 0.00000 -0.00046 0.00001 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00047 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 -0.00051 0.00002 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
76 9D-1 0.00098 0.00000 0.00000 0.00000 -0.00001
|
||
|
77 9D+2 0.00000 0.00018 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 -0.00011 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00028 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 -0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00026
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00005
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00033 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00009 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00011
|
||
|
31 12D+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
36 13F+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
40 14F 0 0.00000 0.00000 -0.00005 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
43 14F+2 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
47 15G 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00002 0.00000 0.00112 0.00000 0.00000
|
||
|
57 2S 0.00004 0.00000 0.00294 0.00000 0.00000
|
||
|
58 3S 0.00001 0.00000 0.00351 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00036 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
62 5PZ 0.00000 0.00000 0.00014 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 -0.00008 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 -0.00007
|
||
|
65 6PZ 0.00001 0.00000 0.00033 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 -0.00020 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 -0.00015
|
||
|
68 7PZ 0.00000 0.00000 0.00024 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
77 9D+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00043
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00018
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00023
|
||
|
31 12D+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
36 13F+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
40 14F 0 0.00000 0.00000 -0.00006 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
43 14F+2 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00010
|
||
|
47 15G 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00143 0.00000 0.00000
|
||
|
57 2S 0.00002 0.00000 0.00376 0.00000 0.00000
|
||
|
58 3S 0.00005 0.00000 0.00461 0.00000 0.00000
|
||
|
59 4S 0.00001 0.00000 0.00048 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 -0.00006 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 -0.00006
|
||
|
62 5PZ 0.00000 0.00000 0.00018 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 -0.00015 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 -0.00015
|
||
|
65 6PZ 0.00000 0.00000 0.00041 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 -0.00039 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 -0.00032
|
||
|
68 7PZ 0.00000 0.00000 0.00030 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 -0.00007 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00006
|
||
|
77 9D+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12D+2 0.00001
|
||
|
32 12D-2 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00010 0.00000 -0.00011 0.00000 0.00000
|
||
|
57 2S 0.00025 0.00000 -0.00030 0.00000 0.00000
|
||
|
58 3S 0.00012 0.00000 -0.00035 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00002 0.00000 -0.00002 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
65 6PZ 0.00004 0.00000 -0.00003 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
68 7PZ 0.00003 0.00000 -0.00002 0.00000 0.00000
|
||
|
69 8D 0 0.00001 0.00000 -0.00001 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00001 0.00000 -0.00001 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 13F+2 0.00000
|
||
|
37 13F-2 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00001
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00005 0.00000 0.00000 0.00000 -0.00021
|
||
|
57 2S 0.00013 0.00000 0.00000 0.00000 -0.00056
|
||
|
58 3S 0.00016 0.00000 0.00000 0.00000 -0.00064
|
||
|
59 4S 0.00002 0.00000 0.00000 0.00000 -0.00006
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
62 5PZ 0.00001 0.00000 0.00000 0.00000 -0.00003
|
||
|
63 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
65 6PZ 0.00001 0.00000 0.00000 0.00000 -0.00006
|
||
|
66 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 -0.00005 0.00000
|
||
|
68 7PZ 0.00001 0.00000 0.00000 0.00000 -0.00005
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
75 9D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 14F+1 0.00001
|
||
|
42 14F-1 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 -0.00001 0.00000 0.00000 0.00000 0.00001
|
||
|
46 14F-3 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00012 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00033 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00043 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
60 5PX 0.00001 0.00000 0.00000 0.00000 -0.00001
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
63 6PX 0.00003 0.00000 0.00000 0.00000 -0.00004
|
||
|
64 6PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
66 7PX 0.00007 0.00000 0.00000 0.00000 -0.00010
|
||
|
67 7PY 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
70 8D+1 0.00001 0.00000 0.00000 0.00000 -0.00001
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
75 9D+1 0.00001 0.00000 0.00000 0.00000 -0.00002
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 14F-3 0.00005
|
||
|
47 15G 0 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00003 0.00000 0.00000 -0.00001
|
||
|
57 2S 0.00000 0.00009 0.00000 0.00000 -0.00002
|
||
|
58 3S 0.00000 0.00010 0.00000 0.00000 -0.00003
|
||
|
59 4S 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY -0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY -0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
67 7PY -0.00014 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 -0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 15G-2 0.00000
|
||
|
52 15G+3 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 2 H 1S 0.00495
|
||
|
57 2S 0.01295 0.03396
|
||
|
58 3S 0.01501 0.03970 0.04929
|
||
|
59 4S 0.00152 0.00404 0.00522 0.00056
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00066 0.00171 0.00185 0.00018 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00149 0.00389 0.00431 0.00042 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00013
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00106 0.00278 0.00317 0.00032 0.00000
|
||
|
69 8D 0 0.00026 0.00068 0.00075 0.00007 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00026 0.00069 0.00079 0.00008 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 -0.00006 -0.00017 -0.00023 -0.00003 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00007 0.00018 0.00019 0.00002 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 -0.00001 -0.00003 -0.00004 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 5PY 0.00002
|
||
|
62 5PZ 0.00000 0.00009
|
||
|
63 6PX 0.00000 0.00000 0.00013
|
||
|
64 6PY 0.00004 0.00000 0.00000 0.00010
|
||
|
65 6PZ 0.00000 0.00021 0.00000 0.00000 0.00046
|
||
|
66 7PX 0.00000 0.00000 0.00033 0.00000 0.00000
|
||
|
67 7PY 0.00009 0.00000 0.00000 0.00021 0.00000
|
||
|
68 7PZ 0.00000 0.00014 0.00000 0.00000 0.00033
|
||
|
69 8D 0 0.00000 0.00004 0.00000 0.00000 0.00008
|
||
|
70 8D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
71 8D-1 0.00001 0.00000 0.00000 0.00002 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00004 0.00000 0.00000 0.00008
|
||
|
75 9D+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
76 9D-1 0.00002 0.00000 0.00000 0.00004 0.00000
|
||
|
77 9D+2 0.00000 -0.00001 0.00000 0.00000 -0.00002
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00001 0.00000 0.00000 0.00002
|
||
|
80 10F+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 7PX 0.00084
|
||
|
67 7PY 0.00000 0.00043
|
||
|
68 7PZ 0.00000 0.00000 0.00023
|
||
|
69 8D 0 0.00000 0.00000 0.00006 0.00001
|
||
|
70 8D+1 0.00006 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00006 0.00001 0.00000
|
||
|
75 9D+1 0.00016 0.00000 0.00000 0.00000 0.00001
|
||
|
76 9D-1 0.00000 0.00009 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
80 10F+1 0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 8D-1 0.00000
|
||
|
72 8D+2 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00001
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
76 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 9D-1 0.00002
|
||
|
77 9D+2 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 10F-1 0.00000
|
||
|
82 10F+2 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 O 1S 0.36055
|
||
|
2 2S -0.29229 0.25372
|
||
|
3 3S -0.02530 0.05615 0.07755
|
||
|
4 4S -0.07445 0.13102 0.15548 0.31333
|
||
|
5 5S -0.03592 0.06510 0.07968 0.16076 0.09752
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00382 0.00628 0.00785 0.01622 0.02661
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ -0.00494 0.00954 0.01362 0.02809 0.04829
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ -0.00592 0.01154 0.01655 0.03411 0.05818
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.00540 0.00995 0.01308 0.02673 0.03295
|
||
|
18 10D 0 -0.00001 0.00004 0.00005 0.00009 -0.00046
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 -0.00014 0.00021 0.00021 0.00042 0.00021
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00041 0.00061 0.00054 0.00105 -0.00141
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00025 -0.00026 -0.00014 -0.00029 -0.00017
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00027 0.00031 0.00010 0.00015 -0.00247
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 -0.00043 0.00077 0.00093 0.00186 0.00087
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00003 -0.00008 -0.00011 -0.00021 0.00009
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00001 -0.00002 -0.00004 -0.00007 -0.00013
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00019 -0.00027 -0.00025 -0.00049 0.00010
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00005 -0.00011 -0.00015 -0.00030 -0.00039
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 -0.00002 0.00003 0.00003 0.00005 -0.00003
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00001 0.00002
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.00252 0.00436 0.00474 0.00937 -0.00357
|
||
|
57 2S -0.00534 0.00965 0.01071 0.02111 -0.01129
|
||
|
58 3S 0.00030 -0.00065 -0.00209 -0.00477 -0.02965
|
||
|
59 4S 0.00030 -0.00074 -0.00121 -0.00249 -0.00414
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ -0.00066 0.00114 0.00128 0.00257 0.00027
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ -0.00084 0.00184 0.00241 0.00478 0.00003
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ -0.00059 0.00110 0.00129 0.00256 -0.00046
|
||
|
69 8D 0 -0.00021 0.00040 0.00047 0.00094 0.00006
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00001 -0.00002 -0.00002 -0.00005 -0.00003
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 -0.00007 0.00022 0.00032 0.00064 -0.00011
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 -0.00005 0.00009 0.00011 0.00023 0.00024
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 -0.00006 0.00012 0.00015 0.00031 0.00005
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 -0.00001 -0.00001 0.00001
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.03376
|
||
|
7 6PY 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.02309
|
||
|
9 7PX 0.06192 0.00000 0.00000 0.11356
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.04266 0.00000 0.00000
|
||
|
12 8PX 0.07771 0.00000 0.00000 0.14251 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.05124 0.00000 0.00000
|
||
|
15 9PX 0.05156 0.00000 0.00000 0.09456 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.02478 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.00061 0.00000 0.00000
|
||
|
19 10D+1 -0.00033 0.00000 0.00000 -0.00060 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.00232 0.00000 0.00000
|
||
|
24 11D+1 -0.00124 0.00000 0.00000 -0.00228 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -0.00309 0.00000 0.00000
|
||
|
29 12D+1 -0.00245 0.00000 0.00000 -0.00450 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00023 0.00000 0.00000
|
||
|
34 13F+1 0.00015 0.00000 0.00000 0.00027 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 -0.00011 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 -0.00019 0.00000 0.00000 -0.00035 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00041 0.00000 0.00000
|
||
|
41 14F+1 0.00047 0.00000 0.00000 0.00086 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 -0.00030 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 -0.00061 0.00000 0.00000 -0.00111 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 -0.00007 0.00000 0.00000
|
||
|
48 15G+1 -0.00005 0.00000 0.00000 -0.00010 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00002 0.00000 0.00000 0.00003 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 -0.00970 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 -0.02581 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 -0.03334 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 -0.00361 0.00000 0.00000
|
||
|
60 5PX 0.00080 0.00000 0.00000 0.00148 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 -0.00114 0.00000 0.00000
|
||
|
63 6PX 0.00212 0.00000 0.00000 0.00388 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 -0.00270 0.00000 0.00000
|
||
|
66 7PX 0.00533 0.00000 0.00000 0.00978 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 -0.00202 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 -0.00046 0.00000 0.00000
|
||
|
70 8D+1 0.00037 0.00000 0.00000 0.00067 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 -0.00050 0.00000 0.00000
|
||
|
75 9D+1 0.00100 0.00000 0.00000 0.00183 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00016 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 -0.00012 0.00000 0.00000
|
||
|
80 10F+1 0.00026 0.00000 0.00000 0.00047 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 -0.00002 0.00000 0.00000 -0.00003 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.07885
|
||
|
12 8PX 0.00000 0.17886
|
||
|
13 8PY 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.09469 0.00000 0.00000 0.11373
|
||
|
15 9PX 0.00000 0.11868 0.00000 0.00000 0.07875
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.04573 0.00000 0.00000 0.05494 0.00000
|
||
|
18 10D 0 -0.00114 0.00000 0.00000 -0.00136 0.00000
|
||
|
19 10D+1 0.00000 -0.00075 0.00000 0.00000 -0.00050
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00002 0.00000 0.00000 0.00002 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00430 0.00000 0.00000 -0.00516 0.00000
|
||
|
24 11D+1 0.00000 -0.00286 0.00000 0.00000 -0.00190
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.00008 0.00000 0.00000 -0.00010 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00573 0.00000 0.00000 -0.00688 0.00000
|
||
|
29 12D+1 0.00000 -0.00564 0.00000 0.00000 -0.00374
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 -0.00002 0.00000 0.00000 -0.00002 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00042 0.00000 0.00000 0.00050 0.00000
|
||
|
34 13F+1 0.00000 0.00034 0.00000 0.00000 0.00022
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 -0.00021 0.00000 0.00000 -0.00025 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 -0.00044 0.00000 0.00000 -0.00029
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00076 0.00000 0.00000 0.00091 0.00000
|
||
|
41 14F+1 0.00000 0.00107 0.00000 0.00000 0.00071
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 -0.00056 0.00000 0.00000 -0.00067 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 -0.00139 0.00000 0.00000 -0.00093
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 -0.00012 0.00000 0.00000 -0.00015 0.00000
|
||
|
48 15G+1 0.00000 -0.00012 0.00000 0.00000 -0.00008
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00004 0.00000 0.00000 0.00005 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00004 0.00000 0.00000 0.00003
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S -0.01803 0.00000 0.00000 -0.02164 0.00000
|
||
|
57 2S -0.04794 0.00000 0.00000 -0.05753 0.00000
|
||
|
58 3S -0.06172 0.00000 0.00000 -0.07411 0.00000
|
||
|
59 4S -0.00667 0.00000 0.00000 -0.00802 0.00000
|
||
|
60 5PX 0.00000 0.00185 0.00000 0.00000 0.00123
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ -0.00212 0.00000 0.00000 -0.00254 0.00000
|
||
|
63 6PX 0.00000 0.00487 0.00000 0.00000 0.00323
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ -0.00503 0.00000 0.00000 -0.00604 0.00000
|
||
|
66 7PX 0.00000 0.01227 0.00000 0.00000 0.00815
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ -0.00376 0.00000 0.00000 -0.00452 0.00000
|
||
|
69 8D 0 -0.00087 0.00000 0.00000 -0.00104 0.00000
|
||
|
70 8D+1 0.00000 0.00084 0.00000 0.00000 0.00056
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 -0.00001 0.00000 0.00000 -0.00001 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 -0.00093 0.00000 0.00000 -0.00112 0.00000
|
||
|
75 9D+1 0.00000 0.00229 0.00000 0.00000 0.00152
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00030 0.00000 0.00000 0.00036 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 -0.00022 0.00000 0.00000 -0.00026 0.00000
|
||
|
80 10F+1 0.00000 0.00059 0.00000 0.00000 0.00039
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00004 0.00000 0.00000 0.00005 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 -0.00004 0.00000 0.00000 -0.00002
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00000
|
||
|
17 9PZ 0.00000 0.02689
|
||
|
18 10D 0 0.00000 -0.00064 0.00002
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.00240 0.00007 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.00006 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 -0.00325 0.00009 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00005 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00023 -0.00001 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 -0.00012 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00041 -0.00001 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 -0.00033 0.00001 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 -0.00007 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 -0.00992 0.00029 0.00000 0.00000
|
||
|
57 2S 0.00000 -0.02649 0.00075 0.00000 0.00000
|
||
|
58 3S 0.00000 -0.03521 0.00092 0.00000 0.00000
|
||
|
59 4S 0.00000 -0.00387 0.00010 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 -0.00112 0.00004 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 -0.00269 0.00008 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 -0.00005 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 -0.00205 0.00006 0.00000 0.00000
|
||
|
69 8D 0 0.00000 -0.00046 0.00001 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 -0.00051 0.00002 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00018 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 -0.00011 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00026
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00005
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00033 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00009 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 -0.00005 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00002 0.00000 0.00112 0.00000 0.00000
|
||
|
57 2S 0.00004 0.00000 0.00294 0.00000 0.00000
|
||
|
58 3S 0.00001 0.00000 0.00351 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00036 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00014 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 -0.00008 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00001 0.00000 0.00033 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 -0.00020 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00024 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00043
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00018
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 -0.00006 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00143 0.00000 0.00000
|
||
|
57 2S 0.00002 0.00000 0.00376 0.00000 0.00000
|
||
|
58 3S 0.00005 0.00000 0.00461 0.00000 0.00000
|
||
|
59 4S 0.00001 0.00000 0.00048 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 -0.00006 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00018 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 -0.00015 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00041 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 -0.00039 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00030 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 -0.00007 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12D+2 0.00001
|
||
|
32 12D-2 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00010 0.00000 -0.00011 0.00000 0.00000
|
||
|
57 2S 0.00025 0.00000 -0.00030 0.00000 0.00000
|
||
|
58 3S 0.00012 0.00000 -0.00035 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00002 0.00000 -0.00002 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00004 0.00000 -0.00003 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00003 0.00000 -0.00002 0.00000 0.00000
|
||
|
69 8D 0 0.00001 0.00000 -0.00001 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00001 0.00000 -0.00001 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 13F+2 0.00000
|
||
|
37 13F-2 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00005 0.00000 0.00000 0.00000 -0.00021
|
||
|
57 2S 0.00013 0.00000 0.00000 0.00000 -0.00056
|
||
|
58 3S 0.00016 0.00000 0.00000 0.00000 -0.00064
|
||
|
59 4S 0.00002 0.00000 0.00000 0.00000 -0.00006
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00001 0.00000 0.00000 0.00000 -0.00003
|
||
|
63 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00001 0.00000 0.00000 0.00000 -0.00006
|
||
|
66 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00001 0.00000 0.00000 0.00000 -0.00005
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
75 9D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 14F+1 0.00001
|
||
|
42 14F-1 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 -0.00001 0.00000 0.00000 0.00000 0.00001
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00012 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00033 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00043 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
60 5PX 0.00001 0.00000 0.00000 0.00000 -0.00001
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
63 6PX 0.00003 0.00000 0.00000 0.00000 -0.00004
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
66 7PX 0.00007 0.00000 0.00000 0.00000 -0.00010
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
70 8D+1 0.00001 0.00000 0.00000 0.00000 -0.00001
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
75 9D+1 0.00001 0.00000 0.00000 0.00000 -0.00002
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 14F-3 0.00000
|
||
|
47 15G 0 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00003 0.00000 0.00000 -0.00001
|
||
|
57 2S 0.00000 0.00009 0.00000 0.00000 -0.00002
|
||
|
58 3S 0.00000 0.00010 0.00000 0.00000 -0.00003
|
||
|
59 4S 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 15G-2 0.00000
|
||
|
52 15G+3 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 2 H 1S 0.00495
|
||
|
57 2S 0.01295 0.03396
|
||
|
58 3S 0.01501 0.03970 0.04929
|
||
|
59 4S 0.00152 0.00404 0.00522 0.00056
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00066 0.00171 0.00185 0.00018 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00149 0.00389 0.00431 0.00042 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00013
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00106 0.00278 0.00317 0.00032 0.00000
|
||
|
69 8D 0 0.00026 0.00068 0.00075 0.00007 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00026 0.00069 0.00079 0.00008 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 -0.00006 -0.00017 -0.00023 -0.00003 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00007 0.00018 0.00019 0.00002 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 -0.00001 -0.00003 -0.00004 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 5PY 0.00000
|
||
|
62 5PZ 0.00000 0.00009
|
||
|
63 6PX 0.00000 0.00000 0.00013
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00021 0.00000 0.00000 0.00046
|
||
|
66 7PX 0.00000 0.00000 0.00033 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00014 0.00000 0.00000 0.00033
|
||
|
69 8D 0 0.00000 0.00004 0.00000 0.00000 0.00008
|
||
|
70 8D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00004 0.00000 0.00000 0.00008
|
||
|
75 9D+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 -0.00001 0.00000 0.00000 -0.00002
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00001 0.00000 0.00000 0.00002
|
||
|
80 10F+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 7PX 0.00084
|
||
|
67 7PY 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00023
|
||
|
69 8D 0 0.00000 0.00000 0.00006 0.00001
|
||
|
70 8D+1 0.00006 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00006 0.00001 0.00000
|
||
|
75 9D+1 0.00016 0.00000 0.00000 0.00000 0.00001
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
80 10F+1 0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 8D-1 0.00000
|
||
|
72 8D+2 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00001
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 9D-1 0.00000
|
||
|
77 9D+2 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 10F-1 0.00000
|
||
|
82 10F+2 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 O 1S 0.72110
|
||
|
2 2S 0.48965 0.50743
|
||
|
3 3S -0.01713 -0.07191 0.15511
|
||
|
4 4S -0.02672 -0.09881 0.26452 0.62666
|
||
|
5 5S -0.00635 -0.02538 0.08636 0.26970 0.19505
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 -0.00001 0.00031 0.00228 -0.00123
|
||
|
57 2S -0.00019 -0.00082 0.00353 0.01353 -0.00939
|
||
|
58 3S 0.00003 0.00013 -0.00122 -0.00471 -0.03976
|
||
|
59 4S 0.00002 0.00012 -0.00059 -0.00221 -0.00590
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 -0.00003 0.00026 0.00086 0.00005
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ -0.00009 -0.00043 0.00161 0.00400 0.00002
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ -0.00010 -0.00040 0.00122 0.00324 -0.00049
|
||
|
69 8D 0 0.00000 -0.00003 0.00014 0.00023 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 -0.00002 -0.00010 0.00030 0.00049 -0.00003
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 -0.00001 -0.00004 0.00008 0.00007 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.06753
|
||
|
7 6PY 0.00000 0.03594
|
||
|
8 6PZ 0.00000 0.00000 0.04618
|
||
|
9 7PX 0.08075 0.00000 0.00000 0.22711
|
||
|
10 7PY 0.00000 0.04356 0.00000 0.00000 0.12419
|
||
|
11 7PZ 0.00000 0.00000 0.05564 0.00000 0.00000
|
||
|
12 8PX 0.04154 0.00000 0.00000 0.20367 0.00000
|
||
|
13 8PY 0.00000 0.02251 0.00000 0.00000 0.11186
|
||
|
14 8PZ 0.00000 0.00000 0.02739 0.00000 0.00000
|
||
|
15 9PX 0.00823 0.00000 0.00000 0.05425 0.00000
|
||
|
16 9PY 0.00000 0.00356 0.00000 0.00000 0.02382
|
||
|
17 9PZ 0.00000 0.00000 0.00395 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00012 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00329 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00338 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00011 0.00000 0.00000
|
||
|
60 5PX 0.00001 0.00000 0.00000 0.00012 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
62 5PZ 0.00000 0.00000 0.00009 0.00000 0.00000
|
||
|
63 6PX 0.00015 0.00000 0.00000 0.00110 0.00000
|
||
|
64 6PY 0.00000 0.00007 0.00000 0.00000 0.00050
|
||
|
65 6PZ 0.00000 0.00000 0.00076 0.00000 0.00000
|
||
|
66 7PX 0.00060 0.00000 0.00000 0.00391 0.00000
|
||
|
67 7PY 0.00000 0.00022 0.00000 0.00000 0.00147
|
||
|
68 7PZ 0.00000 0.00000 0.00020 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00009 0.00000 0.00000
|
||
|
70 8D+1 0.00002 0.00000 0.00000 0.00015 0.00000
|
||
|
71 8D-1 0.00000 0.00001 0.00000 0.00000 0.00008
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00014 0.00000 0.00000
|
||
|
75 9D+1 0.00024 0.00000 0.00000 0.00128 0.00000
|
||
|
76 9D-1 0.00000 0.00010 0.00000 0.00000 0.00051
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
80 10F+1 0.00006 0.00000 0.00000 0.00026 0.00000
|
||
|
81 10F-1 0.00000 0.00003 0.00000 0.00000 0.00012
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.15770
|
||
|
12 8PX 0.00000 0.35771
|
||
|
13 8PY 0.00000 0.00000 0.19733
|
||
|
14 8PZ 0.13533 0.00000 0.00000 0.22745
|
||
|
15 9PX 0.00000 0.16464 0.00000 0.00000 0.15750
|
||
|
16 9PY 0.00000 0.00000 0.07261 0.00000 0.00000
|
||
|
17 9PZ 0.02624 0.00000 0.00000 0.07621 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00306 0.00000 0.00000 0.01244 0.00000
|
||
|
57 2S 0.02328 0.00000 0.00000 0.06090 0.00000
|
||
|
58 3S 0.02259 0.00000 0.00000 0.06566 0.00000
|
||
|
59 4S 0.00078 0.00000 0.00000 0.00284 0.00000
|
||
|
60 5PX 0.00000 0.00046 0.00000 0.00000 0.00027
|
||
|
61 5PY 0.00000 0.00000 0.00023 0.00000 0.00000
|
||
|
62 5PZ 0.00093 0.00000 0.00000 0.00122 0.00000
|
||
|
63 6PX 0.00000 0.00303 0.00000 0.00000 0.00196
|
||
|
64 6PY 0.00000 0.00000 0.00139 0.00000 0.00000
|
||
|
65 6PZ 0.00383 0.00000 0.00000 0.00453 0.00000
|
||
|
66 7PX 0.00000 0.01159 0.00000 0.00000 0.01035
|
||
|
67 7PY 0.00000 0.00000 0.00437 0.00000 0.00000
|
||
|
68 7PZ 0.00101 0.00000 0.00000 0.00120 0.00000
|
||
|
69 8D 0 0.00044 0.00000 0.00000 0.00016 0.00000
|
||
|
70 8D+1 0.00000 0.00025 0.00000 0.00000 0.00006
|
||
|
71 8D-1 0.00000 0.00000 0.00013 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00043 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00221 0.00000 0.00000 0.00071
|
||
|
76 9D-1 0.00000 0.00000 0.00089 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00010 0.00000 0.00000 -0.00002 0.00000
|
||
|
80 10F+1 0.00000 0.00022 0.00000 0.00000 0.00002
|
||
|
81 10F-1 0.00000 0.00000 0.00010 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.05553
|
||
|
17 9PZ 0.00000 0.05377
|
||
|
18 10D 0 0.00000 0.00000 0.00003
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00001
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00008 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00491 0.00001 0.00000 0.00000
|
||
|
57 2S 0.00000 0.02771 0.00010 0.00000 0.00000
|
||
|
58 3S 0.00000 0.04416 0.00003 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00306 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00011 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00003 0.00001 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00072 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 -0.00002 0.00002 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00312 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 -0.00067 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 -0.00015 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00023 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00051
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00009
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00041 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00011 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00007
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00043 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00154 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00061 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00009 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
65 6PZ 0.00000 0.00000 0.00015 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00007 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
68 7PZ 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00087
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00036
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00023
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00107 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00385 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00236 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
62 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00016 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
65 6PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00039 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00016
|
||
|
68 7PZ 0.00000 0.00000 -0.00014 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12D+2 0.00002
|
||
|
32 12D-2 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00001
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 13F+2 0.00000
|
||
|
37 13F-2 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00001
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00016
|
||
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00031
|
||
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 14F+1 0.00001
|
||
|
42 14F-1 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00001
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 14F-3 0.00005
|
||
|
47 15G 0 0.00000 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 15G-2 0.00000
|
||
|
52 15G+3 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 2 H 1S 0.00989
|
||
|
57 2S 0.01845 0.06793
|
||
|
58 3S 0.01152 0.06327 0.09859
|
||
|
59 4S 0.00057 0.00379 0.00855 0.00113
|
||
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00007
|
||
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 5PY 0.00002
|
||
|
62 5PZ 0.00000 0.00019
|
||
|
63 6PX 0.00000 0.00000 0.00027
|
||
|
64 6PY 0.00003 0.00000 0.00000 0.00010
|
||
|
65 6PZ 0.00000 0.00031 0.00000 0.00000 0.00093
|
||
|
66 7PX 0.00000 0.00000 0.00048 0.00000 0.00000
|
||
|
67 7PY 0.00003 0.00000 0.00000 0.00015 0.00000
|
||
|
68 7PZ 0.00000 0.00009 0.00000 0.00000 0.00047
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 7PX 0.00168
|
||
|
67 7PY 0.00000 0.00043
|
||
|
68 7PZ 0.00000 0.00000 0.00046
|
||
|
69 8D 0 0.00000 0.00000 0.00000 0.00003
|
||
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 8D-1 0.00000
|
||
|
72 8D+2 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00000 0.00000 0.00000 0.00003
|
||
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 9D-1 0.00002
|
||
|
77 9D+2 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 10F-1 0.00000
|
||
|
82 10F+2 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 O 1S 1.16021 0.58010 0.58010 0.00000
|
||
|
2 2S 0.79939 0.39969 0.39969 0.00000
|
||
|
3 3S 0.42261 0.21130 0.21130 0.00000
|
||
|
4 4S 1.05314 0.52657 0.52657 0.00000
|
||
|
5 5S 0.46266 0.23133 0.23133 0.00000
|
||
|
6 6PX 0.19912 0.09956 0.09956 0.00000
|
||
|
7 6PY 0.10600 0.10600 0.00000 0.10600
|
||
|
8 6PZ 0.14136 0.07068 0.07068 0.00000
|
||
|
9 7PX 0.57261 0.28631 0.28631 0.00000
|
||
|
10 7PY 0.30617 0.30617 0.00000 0.30617
|
||
|
11 7PZ 0.43135 0.21567 0.21567 0.00000
|
||
|
12 8PX 0.78533 0.39266 0.39266 0.00000
|
||
|
13 8PY 0.41142 0.41142 0.00000 0.41142
|
||
|
14 8PZ 0.61533 0.30766 0.30766 0.00000
|
||
|
15 9PX 0.39799 0.19900 0.19900 0.00000
|
||
|
16 9PY 0.15973 0.15973 0.00000 0.15973
|
||
|
17 9PZ 0.23917 0.11958 0.11958 0.00000
|
||
|
18 10D 0 0.00032 0.00016 0.00016 0.00000
|
||
|
19 10D+1 0.00004 0.00002 0.00002 0.00000
|
||
|
20 10D-1 0.00002 0.00002 0.00000 0.00002
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00384 0.00192 0.00192 0.00000
|
||
|
24 11D+1 0.00038 0.00019 0.00019 0.00000
|
||
|
25 11D-1 0.00020 0.00020 0.00000 0.00020
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00850 0.00425 0.00425 0.00000
|
||
|
29 12D+1 0.00112 0.00056 0.00056 0.00000
|
||
|
30 12D-1 0.00059 0.00059 0.00000 0.00059
|
||
|
31 12D+2 0.00002 0.00001 0.00001 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00008 0.00004 0.00004 0.00000
|
||
|
34 13F+1 0.00001 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00001 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00001 0.00001 0.00000 0.00001
|
||
|
40 14F 0 0.00056 0.00028 0.00028 0.00000
|
||
|
41 14F+1 0.00008 0.00004 0.00004 0.00000
|
||
|
42 14F-1 -0.00001 -0.00001 0.00000 -0.00001
|
||
|
43 14F+2 0.00001 0.00001 0.00001 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00003 0.00001 0.00001 0.00000
|
||
|
46 14F-3 0.00005 0.00005 0.00000 0.00005
|
||
|
47 15G 0 0.00003 0.00001 0.00001 0.00000
|
||
|
48 15G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
50 15G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
51 15G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
52 15G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
53 15G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
55 15G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
56 2 H 1S 0.06402 0.03201 0.03201 0.00000
|
||
|
57 2S 0.28113 0.14057 0.14057 0.00000
|
||
|
58 3S 0.27525 0.13763 0.13763 0.00000
|
||
|
59 4S 0.01233 0.00617 0.00617 0.00000
|
||
|
60 5PX 0.00110 0.00055 0.00055 0.00000
|
||
|
61 5PY 0.00049 0.00049 0.00000 0.00049
|
||
|
62 5PZ 0.00415 0.00208 0.00208 0.00000
|
||
|
63 6PX 0.00730 0.00365 0.00365 0.00000
|
||
|
64 6PY 0.00306 0.00306 0.00000 0.00306
|
||
|
65 6PZ 0.01608 0.00804 0.00804 0.00000
|
||
|
66 7PX 0.02919 0.01460 0.01460 0.00000
|
||
|
67 7PY 0.00997 0.00997 0.00000 0.00997
|
||
|
68 7PZ 0.00605 0.00303 0.00303 0.00000
|
||
|
69 8D 0 0.00108 0.00054 0.00054 0.00000
|
||
|
70 8D+1 0.00052 0.00026 0.00026 0.00000
|
||
|
71 8D-1 0.00026 0.00026 0.00000 0.00026
|
||
|
72 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
73 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
74 9D 0 0.00110 0.00055 0.00055 0.00000
|
||
|
75 9D+1 0.00460 0.00230 0.00230 0.00000
|
||
|
76 9D-1 0.00178 0.00178 0.00000 0.00178
|
||
|
77 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
79 10F 0 0.00023 0.00011 0.00011 0.00000
|
||
|
80 10F+1 0.00057 0.00029 0.00029 0.00000
|
||
|
81 10F-1 0.00025 0.00025 0.00000 0.00025
|
||
|
82 10F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 O 7.956550 0.322918
|
||
|
2 H 0.322918 0.397614
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 O 0.969377 0.014811
|
||
|
2 H 0.014811 0.001000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 O -0.279468 0.984189
|
||
|
2 H 0.279468 0.015811
|
||
|
Sum of Mulliken charges = 0.00000 1.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 O 0.000000 1.000000
|
||
|
Electronic spatial extent (au): <R**2>= 15.2673
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -1.7798 Tot= 1.7798
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -6.6278 YY= -5.3777 ZZ= -4.4614
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -1.1388 YY= 0.1113 ZZ= 1.0275
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.1008 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -0.2480 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -0.1688 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -5.3395 YYYY= -3.6320 ZZZZ= -5.0619 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -1.4953 XXZZ= -2.0235 YYZZ= -1.7129
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 4.336925730687D+00 E-N=-1.880215541759D+02 KE= 7.537648886819D+01
|
||
|
Symmetry A1 KE= 6.817507154585D+01
|
||
|
Symmetry A2 KE= 3.708195771478D-36
|
||
|
Symmetry B1 KE= 4.704609223848D+00
|
||
|
Symmetry B2 KE= 2.496808098497D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -20.633438 29.213216
|
||
|
2 O -1.374175 2.779196
|
||
|
3 O -0.677495 2.095123
|
||
|
4 O -0.644385 2.352305
|
||
|
5 O -0.554996 2.496808
|
||
|
6 V 0.117377 0.457418
|
||
|
7 V 0.453703 0.961174
|
||
|
8 V 0.487524 1.173973
|
||
|
9 V 0.533301 1.254716
|
||
|
10 V 0.568472 1.382187
|
||
|
11 V 0.654623 0.805839
|
||
|
12 V 0.668335 0.803554
|
||
|
13 V 0.776644 1.761885
|
||
|
14 V 1.102174 1.847761
|
||
|
15 V 1.193996 1.490214
|
||
|
16 V 1.195225 1.489533
|
||
|
17 V 1.363299 1.827117
|
||
|
18 V 1.450841 1.754873
|
||
|
19 V 1.482358 1.756339
|
||
|
20 V 1.800401 2.667023
|
||
|
21 V 2.198350 2.389591
|
||
|
22 V 2.198372 2.389807
|
||
|
23 V 2.340598 2.929868
|
||
|
24 V 2.358335 2.913634
|
||
|
25 V 2.532658 4.413379
|
||
|
26 V 2.581359 4.413108
|
||
|
27 V 2.597423 3.294255
|
||
|
28 V 2.867932 3.666646
|
||
|
29 V 2.907095 3.718920
|
||
|
30 V 3.155377 5.210485
|
||
|
31 V 3.304605 4.479300
|
||
|
32 V 3.387148 3.733640
|
||
|
33 V 3.387148 3.734153
|
||
|
34 V 3.724251 4.303146
|
||
|
35 V 3.728991 4.134691
|
||
|
36 V 3.785174 6.717632
|
||
|
37 V 4.062097 5.323195
|
||
|
38 V 4.063226 5.322994
|
||
|
39 V 4.080362 5.025663
|
||
|
40 V 4.130566 5.023177
|
||
|
41 V 4.506717 6.044500
|
||
|
42 V 4.742377 5.497114
|
||
|
43 V 4.783020 5.502187
|
||
|
44 V 5.221357 6.811547
|
||
|
45 V 6.062684 6.369809
|
||
|
46 V 6.062684 6.369809
|
||
|
47 V 6.775063 7.216483
|
||
|
48 V 6.775110 7.216068
|
||
|
49 V 7.333443 8.247169
|
||
|
50 V 7.348731 8.243020
|
||
|
51 V 7.379154 8.979218
|
||
|
52 V 8.018878 8.665927
|
||
|
53 V 8.034782 8.667571
|
||
|
54 V 8.096560 8.668862
|
||
|
55 V 8.096712 8.665255
|
||
|
56 V 8.136634 9.907804
|
||
|
57 V 8.740086 10.050811
|
||
|
58 V 8.763417 10.050793
|
||
|
59 V 8.816770 9.864250
|
||
|
60 V 9.297623 10.152921
|
||
|
61 V 9.297623 10.152921
|
||
|
62 V 9.464371 10.323721
|
||
|
63 V 9.464382 10.323689
|
||
|
64 V 9.871054 14.960880
|
||
|
65 V 10.356662 18.986742
|
||
|
66 V 10.428631 18.972703
|
||
|
67 V 10.518944 11.479859
|
||
|
68 V 10.519453 11.477283
|
||
|
69 V 11.205018 14.026213
|
||
|
70 V 11.231062 13.305236
|
||
|
71 V 11.282367 13.302938
|
||
|
72 V 11.436887 13.551014
|
||
|
73 V 11.436986 13.551678
|
||
|
74 V 11.570057 14.064320
|
||
|
75 V 11.604634 13.673353
|
||
|
76 V 11.632989 13.975553
|
||
|
77 V 12.188050 14.780482
|
||
|
78 V 12.243778 14.770295
|
||
|
79 V 12.517541 16.760481
|
||
|
80 V 12.517584 16.760217
|
||
|
81 V 13.938649 18.728242
|
||
|
82 V 14.243894 17.456055
|
||
|
83 V 14.294344 17.463452
|
||
|
84 V 16.418480 20.887906
|
||
|
85 V 42.238545 101.666735
|
||
|
Total kinetic energy from orbitals= 7.787329696669D+01
|
||
|
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 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom -1.935553 3.858065 -1.922511
|
||
|
2 Atom -0.118671 -0.029320 0.147991
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa -1.9356 140.055 49.975 46.717 1.0000 0.0000 0.0000
|
||
|
1 O(17) Bbb -1.9225 139.112 49.638 46.403 0.0000 0.0000 1.0000
|
||
|
Bcc 3.8581 -279.167 -99.614 -93.120 0.0000 1.0000 0.0000
|
||
|
|
||
|
Baa -0.1187 -63.317 -22.593 -21.120 1.0000 0.0000 0.0000
|
||
|
2 H(1) Bbb -0.0293 -15.644 -5.582 -5.218 0.0000 1.0000 0.0000
|
||
|
Bcc 0.1480 78.961 28.175 26.339 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Sat Mar 30 16:03:29 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\H1O1(2)\LOOS\30-Mar-2019\
|
||
|
0\\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,2\O\H,1,0.97613331\\Ve
|
||
|
rsion=ES64L-G09RevD.01\HF=-75.4206034\MP2=-75.6439684\MP3=-75.654444\P
|
||
|
UHF=-75.4206034\PMP2-0=-75.6439684\MP4SDQ=-75.6550763\CCSD=-75.6552823
|
||
|
\CCSD(T)=-75.661554\RMSD=4.649e-09\PG=C*V [C*(H1O1)]\\@
|
||
|
|
||
|
|
||
|
"WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?"
|
||
|
"THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT.
|
||
|
"I DON'T MUCH CARE WHERE -- ", SAID ALICE.
|
||
|
"THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT.
|
||
|
|
||
|
-- LEWIS CARROLL
|
||
|
Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds.
|
||
|
File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Sat Mar 30 16:03:29 2019.
|