4729 lines
309 KiB
Plaintext
4729 lines
309 KiB
Plaintext
|
Entering Gaussian System, Link 0=g09
|
||
|
Input=Si.inp
|
||
|
Output=Si.out
|
||
|
Initial command:
|
||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42970/Gau-13660.inp" -scrdir="/mnt/beegfs/tmpdir/42970/"
|
||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 13661.
|
||
|
|
||
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||
|
Gaussian, Inc. All Rights Reserved.
|
||
|
|
||
|
This is part of the Gaussian(R) 09 program. It is based on
|
||
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
||
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
||
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
||
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
||
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
||
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
||
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
||
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
||
|
Carnegie Mellon University). Gaussian is a federally registered
|
||
|
trademark of Gaussian, Inc.
|
||
|
|
||
|
This software contains proprietary and confidential information,
|
||
|
including trade secrets, belonging to Gaussian, Inc.
|
||
|
|
||
|
This software is provided under written license and may be
|
||
|
used, copied, transmitted, or stored only in accord with that
|
||
|
written license.
|
||
|
|
||
|
The following legend is applicable only to US Government
|
||
|
contracts under FAR:
|
||
|
|
||
|
RESTRICTED RIGHTS LEGEND
|
||
|
|
||
|
Use, reproduction and disclosure by the US Government is
|
||
|
subject to restrictions as set forth in subparagraphs (a)
|
||
|
and (c) of the Commercial Computer Software - Restricted
|
||
|
Rights clause in FAR 52.227-19.
|
||
|
|
||
|
Gaussian, Inc.
|
||
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------
|
||
|
Warning -- This program may not be used in any manner that
|
||
|
competes with the business of Gaussian, Inc. or will provide
|
||
|
assistance to any competitor of Gaussian, Inc. The licensee
|
||
|
of this program is prohibited from giving any competitor of
|
||
|
Gaussian, Inc. access to this program. By using this program,
|
||
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
||
|
business of creating and licensing software in the field of
|
||
|
computational chemistry and represents and warrants to the
|
||
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
||
|
it will not use this program in any manner prohibited above.
|
||
|
---------------------------------------------------------------
|
||
|
|
||
|
|
||
|
Cite this work as:
|
||
|
Gaussian 09, Revision D.01,
|
||
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
||
|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
||
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
||
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
||
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
||
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
||
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
||
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
||
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
||
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
||
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
||
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
||
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
||
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
||
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
||
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
||
|
|
||
|
******************************************
|
||
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||
|
4-Apr-2019
|
||
|
******************************************
|
||
|
-----------------------------------------
|
||
|
#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint
|
||
|
-----------------------------------------
|
||
|
1/38=1/1;
|
||
|
2/12=2,17=6,18=5,40=1/2;
|
||
|
3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||
|
4//1;
|
||
|
5/5=2,38=5/2;
|
||
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
||
|
9/5=7,14=2/13;
|
||
|
6/7=3/1;
|
||
|
99/5=1,9=1/99;
|
||
|
Leave Link 1 at Thu Apr 4 10:42:55 2019, MaxMem= 0 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||
|
--
|
||
|
G2
|
||
|
--
|
||
|
Symbolic Z-matrix:
|
||
|
Charge = 0 Multiplicity = 3
|
||
|
Si
|
||
|
|
||
|
NAtoms= 1 NQM= 1 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
|
||
|
IAtWgt= 28
|
||
|
AtmWgt= 27.9769284
|
||
|
NucSpn= 0
|
||
|
AtZEff= 0.0000000
|
||
|
NQMom= 0.0000000
|
||
|
NMagM= 0.0000000
|
||
|
AtZNuc= 14.0000000
|
||
|
Leave Link 101 at Thu Apr 4 10:42:55 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||
|
Input orientation:
|
||
|
---------------------------------------------------------------------
|
||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||
|
Number Number Type X Y Z
|
||
|
---------------------------------------------------------------------
|
||
|
1 14 0 0.000000 0.000000 0.000000
|
||
|
---------------------------------------------------------------------
|
||
|
Stoichiometry Si(3)
|
||
|
Framework group OH[O(Si)]
|
||
|
Deg. of freedom 0
|
||
|
Full point group OH NOp 48
|
||
|
Largest Abelian subgroup D2H NOp 8
|
||
|
Largest concise Abelian subgroup C1 NOp 1
|
||
|
Standard orientation:
|
||
|
---------------------------------------------------------------------
|
||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||
|
Number Number Type X Y Z
|
||
|
---------------------------------------------------------------------
|
||
|
1 14 0 0.000000 0.000000 0.000000
|
||
|
---------------------------------------------------------------------
|
||
|
Leave Link 202 at Thu Apr 4 10:42:55 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||
|
Standard basis: Aug-CC-pVQZ (5D, 7F)
|
||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||
|
Ernie: 15 primitive shells out of 72 were deleted.
|
||
|
AO basis set (Overlap normalization):
|
||
|
Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.5130000000D+06 0.2607781083D-04
|
||
|
0.7682000000D+05 0.2028157922D-03
|
||
|
0.1747000000D+05 0.1066649530D-02
|
||
|
0.4935000000D+04 0.4503842253D-02
|
||
|
0.1602000000D+04 0.1622782614D-01
|
||
|
0.5741000000D+03 0.5086354442D-01
|
||
|
0.2215000000D+03 0.1350620363D+00
|
||
|
0.9054000000D+02 0.2810096407D+00
|
||
|
0.3874000000D+02 0.3846002751D+00
|
||
|
0.1695000000D+02 0.2447731501D+00
|
||
|
0.6452000000D+01 0.3581541130D-01
|
||
|
Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.1602000000D+04 -0.9818514227D-04
|
||
|
0.5741000000D+03 -0.8033937896D-03
|
||
|
0.2215000000D+03 -0.6276246020D-02
|
||
|
0.9054000000D+02 -0.3168321153D-01
|
||
|
0.3874000000D+02 -0.1184442739D+00
|
||
|
0.1695000000D+02 -0.1631947300D+00
|
||
|
0.6452000000D+01 0.3276933289D+00
|
||
|
0.2874000000D+01 0.8386096255D+00
|
||
|
Atom Si1 Shell 3 S 7 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.5741000000D+03 -0.4194107713D-04
|
||
|
0.9054000000D+02 -0.4594478384D-03
|
||
|
0.3874000000D+02 0.1309605478D-02
|
||
|
0.1695000000D+02 0.2647771767D-02
|
||
|
0.6452000000D+01 -0.1120602294D-01
|
||
|
0.2874000000D+01 -0.2477791054D+00
|
||
|
0.1250000000D+01 -0.7681163209D+00
|
||
|
Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.3599000000D+00 0.1000000000D+01
|
||
|
Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.1699000000D+00 0.1000000000D+01
|
||
|
Atom Si1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.7066000000D-01 0.1000000000D+01
|
||
|
Atom Si1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.2750000000D-01 0.1000000000D+01
|
||
|
Atom Si1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.1122000000D+04 0.4310266760D-03
|
||
|
0.2660000000D+03 0.3578968253D-02
|
||
|
0.8592000000D+02 0.1938729574D-01
|
||
|
0.3233000000D+02 0.7083458531D-01
|
||
|
0.1337000000D+02 0.2021530634D+00
|
||
|
0.5800000000D+01 0.3509189081D+00
|
||
|
0.2559000000D+01 0.5103514540D+00
|
||
|
Atom Si1 Shell 9 P 7 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.1122000000D+04 -0.7629940014D-04
|
||
|
0.8592000000D+02 -0.5735085171D-02
|
||
|
0.3233000000D+02 -0.1882148056D-01
|
||
|
0.1337000000D+02 -0.1709703682D+00
|
||
|
0.5800000000D+01 -0.2560529823D+00
|
||
|
0.2559000000D+01 -0.1095575212D+01
|
||
|
0.1124000000D+01 0.1337170357D+01
|
||
|
Atom Si1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.3988000000D+00 0.1000000000D+01
|
||
|
Atom Si1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.1533000000D+00 0.1000000000D+01
|
||
|
Atom Si1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.5728000000D-01 0.1000000000D+01
|
||
|
Atom Si1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.2000000000D-01 0.1000000000D+01
|
||
|
Atom Si1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.1200000000D+00 0.1000000000D+01
|
||
|
Atom Si1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.3020000000D+00 0.1000000000D+01
|
||
|
Atom Si1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.7600000000D+00 0.1000000000D+01
|
||
|
Atom Si1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.4350000000D-01 0.1000000000D+01
|
||
|
Atom Si1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.2120000000D+00 0.1000000000D+01
|
||
|
Atom Si1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.5410000000D+00 0.1000000000D+01
|
||
|
Atom Si1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.8460000000D-01 0.1000000000D+01
|
||
|
Atom Si1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.4610000000D+00 0.1000000000D+01
|
||
|
Atom Si1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.2120000000D+00 0.1000000000D+01
|
||
|
There are 31 symmetry adapted cartesian basis functions of AG symmetry.
|
||
|
There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
|
||
|
There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
|
||
|
There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
|
||
|
There are 3 symmetry adapted cartesian basis functions of AU symmetry.
|
||
|
There are 15 symmetry adapted cartesian basis functions of B1U symmetry.
|
||
|
There are 15 symmetry adapted cartesian basis functions of B2U symmetry.
|
||
|
There are 15 symmetry adapted cartesian basis functions of B3U symmetry.
|
||
|
There are 21 symmetry adapted basis functions of AG symmetry.
|
||
|
There are 8 symmetry adapted basis functions of B1G symmetry.
|
||
|
There are 8 symmetry adapted basis functions of B2G symmetry.
|
||
|
There are 8 symmetry adapted basis functions of B3G symmetry.
|
||
|
There are 3 symmetry adapted basis functions of AU symmetry.
|
||
|
There are 12 symmetry adapted basis functions of B1U symmetry.
|
||
|
There are 12 symmetry adapted basis functions of B2U symmetry.
|
||
|
There are 12 symmetry adapted basis functions of B3U symmetry.
|
||
|
84 basis functions, 168 primitive gaussians, 109 cartesian basis functions
|
||
|
8 alpha electrons 6 beta electrons
|
||
|
nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Thu Apr 4 10:42:56 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(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= 84 RedAO= T EigKep= 1.66D-02 NBF= 21 8 8 8 3 12 12 12
|
||
|
NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 21 8 8 8 3 12 12 12
|
||
|
Leave Link 302 at Thu Apr 4 10:42:56 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Thu Apr 4 10:42:56 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 2.00D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -288.454775279398
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
|
||
|
Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G)
|
||
|
(EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G)
|
||
|
(T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U) (T1U)
|
||
|
(T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U)
|
||
|
(T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U)
|
||
|
(T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG)
|
||
|
(EG) (A1G) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2U)
|
||
|
(T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1G) (T1G)
|
||
|
(T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U)
|
||
|
(T1U) (T1U) (A1G)
|
||
|
Leave Link 401 at Thu Apr 4 10:42:57 2019, MaxMem= 33554432 cpu: 0.5
|
||
|
(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=11003694.
|
||
|
IVT= 56671 IEndB= 56671 NGot= 33554432 MDV= 31853654
|
||
|
LenX= 31853654 LenY= 31841332
|
||
|
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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-04
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -288.836645564900
|
||
|
DIIS: error= 7.73D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -288.836645564900 IErMin= 1 ErrMin= 7.73D-02
|
||
|
ErrMax= 7.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 1.01D-01
|
||
|
IDIUse=3 WtCom= 2.27D-01 WtEn= 7.73D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.079 Goal= None Shift= 0.000
|
||
|
GapD= 0.079 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
|
||
|
Damping current iteration by 2.50D-01
|
||
|
RMSDP=1.47D-03 MaxDP=5.61D-02 OVMax= 7.00D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -288.840775148258 Delta-E= -0.004129583358 Rises=F Damp=T
|
||
|
DIIS: error= 5.74D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -288.840775148258 IErMin= 2 ErrMin= 5.74D-02
|
||
|
ErrMax= 5.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-02 BMatP= 1.01D-01
|
||
|
IDIUse=3 WtCom= 4.26D-01 WtEn= 5.74D-01
|
||
|
Coeff-Com: -0.261D+01 0.361D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.111D+01 0.211D+01
|
||
|
Gap= 0.061 Goal= None Shift= 0.000
|
||
|
RMSDP=2.49D-03 MaxDP=9.17D-02 DE=-4.13D-03 OVMax= 1.85D-01
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -288.841310066628 Delta-E= -0.000534918369 Rises=F Damp=F
|
||
|
DIIS: error= 1.44D-02 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -288.841310066628 IErMin= 3 ErrMin= 1.44D-02
|
||
|
ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-03 BMatP= 5.52D-02
|
||
|
IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01
|
||
|
Coeff-Com: -0.125D+01 0.169D+01 0.560D+00
|
||
|
Coeff-En: 0.000D+00 0.480D+00 0.520D+00
|
||
|
Coeff: -0.107D+01 0.151D+01 0.554D+00
|
||
|
Gap= 0.065 Goal= None Shift= 0.000
|
||
|
RMSDP=1.77D-03 MaxDP=6.76D-02 DE=-5.35D-04 OVMax= 1.04D-01
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -288.852237639801 Delta-E= -0.010927573173 Rises=F Damp=F
|
||
|
DIIS: error= 5.74D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -288.852237639801 IErMin= 4 ErrMin= 5.74D-03
|
||
|
ErrMax= 5.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-04 BMatP= 3.29D-03
|
||
|
IDIUse=3 WtCom= 9.43D-01 WtEn= 5.74D-02
|
||
|
Coeff-Com: -0.670D+00 0.904D+00 0.280D-01 0.738D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.632D+00 0.852D+00 0.264D-01 0.753D+00
|
||
|
Gap= 0.065 Goal= None Shift= 0.000
|
||
|
RMSDP=3.62D-04 MaxDP=2.02D-02 DE=-1.09D-02 OVMax= 2.27D-02
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -288.853385923965 Delta-E= -0.001148284164 Rises=F Damp=F
|
||
|
DIIS: error= 3.58D-03 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -288.853385923965 IErMin= 5 ErrMin= 3.58D-03
|
||
|
ErrMax= 3.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 4.95D-04
|
||
|
IDIUse=3 WtCom= 9.64D-01 WtEn= 3.58D-02
|
||
|
Coeff-Com: -0.183D+00 0.244D+00-0.445D-01-0.731D+00 0.171D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.177D+00 0.236D+00-0.429D-01-0.705D+00 0.169D+01
|
||
|
Gap= 0.065 Goal= None Shift= 0.000
|
||
|
RMSDP=4.42D-04 MaxDP=1.60D-02 DE=-1.15D-03 OVMax= 3.04D-02
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -288.854083401919 Delta-E= -0.000697477954 Rises=F Damp=F
|
||
|
DIIS: error= 8.41D-04 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -288.854083401919 IErMin= 6 ErrMin= 8.41D-04
|
||
|
ErrMax= 8.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 1.84D-04
|
||
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.41D-03
|
||
|
Coeff-Com: -0.312D-01 0.424D-01 0.387D-01-0.130D+00-0.170D+00 0.125D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.309D-01 0.420D-01 0.384D-01-0.129D+00-0.169D+00 0.125D+01
|
||
|
Gap= 0.066 Goal= None Shift= 0.000
|
||
|
RMSDP=1.10D-04 MaxDP=5.76D-03 DE=-6.97D-04 OVMax= 6.19D-03
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -288.854118412615 Delta-E= -0.000035010696 Rises=F Damp=F
|
||
|
DIIS: error= 2.04D-04 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -288.854118412615 IErMin= 7 ErrMin= 2.04D-04
|
||
|
ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-07 BMatP= 1.02D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03
|
||
|
Coeff-Com: 0.813D-02-0.106D-01-0.330D-02 0.239D-01-0.119D+00 0.932D-01
|
||
|
Coeff-Com: 0.101D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.811D-02-0.106D-01-0.329D-02 0.239D-01-0.119D+00 0.930D-01
|
||
|
Coeff: 0.101D+01
|
||
|
Gap= 0.066 Goal= None Shift= 0.000
|
||
|
RMSDP=4.53D-05 MaxDP=1.81D-03 DE=-3.50D-05 OVMax= 3.00D-03
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -288.854120914878 Delta-E= -0.000002502264 Rises=F Damp=F
|
||
|
DIIS: error= 5.29D-05 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -288.854120914878 IErMin= 8 ErrMin= 5.29D-05
|
||
|
ErrMax= 5.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-08 BMatP= 6.32D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.678D-03-0.933D-03-0.195D-03 0.321D-02 0.102D-01-0.324D-01
|
||
|
Coeff-Com: 0.953D-01 0.924D+00
|
||
|
Coeff: 0.678D-03-0.933D-03-0.195D-03 0.321D-02 0.102D-01-0.324D-01
|
||
|
Coeff: 0.953D-01 0.924D+00
|
||
|
Gap= 0.066 Goal= None Shift= 0.000
|
||
|
RMSDP=8.89D-06 MaxDP=3.55D-04 DE=-2.50D-06 OVMax= 5.91D-04
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -288.854121094682 Delta-E= -0.000000179803 Rises=F Damp=F
|
||
|
DIIS: error= 2.89D-06 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -288.854121094682 IErMin= 9 ErrMin= 2.89D-06
|
||
|
ErrMax= 2.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 4.28D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.326D-04 0.422D-04 0.192D-03-0.163D-03-0.320D-03 0.532D-02
|
||
|
Coeff-Com: -0.270D-01-0.704D-01 0.109D+01
|
||
|
Coeff: -0.326D-04 0.422D-04 0.192D-03-0.163D-03-0.320D-03 0.532D-02
|
||
|
Coeff: -0.270D-01-0.704D-01 0.109D+01
|
||
|
Gap= 0.066 Goal= None Shift= 0.000
|
||
|
RMSDP=4.90D-07 MaxDP=2.31D-05 DE=-1.80D-07 OVMax= 3.36D-05
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -288.854121095090 Delta-E= -0.000000000408 Rises=F Damp=F
|
||
|
DIIS: error= 4.40D-07 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -288.854121095090 IErMin=10 ErrMin= 4.40D-07
|
||
|
ErrMax= 4.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-12 BMatP= 1.19D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.204D-05-0.302D-05-0.954D-05 0.766D-04 0.972D-04-0.630D-03
|
||
|
Coeff-Com: 0.147D-02 0.271D-01-0.180D+00 0.115D+01
|
||
|
Coeff: 0.204D-05-0.302D-05-0.954D-05 0.766D-04 0.972D-04-0.630D-03
|
||
|
Coeff: 0.147D-02 0.271D-01-0.180D+00 0.115D+01
|
||
|
Gap= 0.066 Goal= None Shift= 0.000
|
||
|
RMSDP=9.97D-08 MaxDP=4.00D-06 DE=-4.08D-10 OVMax= 5.75D-06
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
E= -288.854121095105 Delta-E= -0.000000000015 Rises=F Damp=F
|
||
|
DIIS: error= 7.72D-09 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -288.854121095105 IErMin=11 ErrMin= 7.72D-09
|
||
|
ErrMax= 7.72D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-15 BMatP= 3.53D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.102D-06 0.114D-06-0.105D-05-0.202D-05 0.262D-04-0.834D-04
|
||
|
Coeff-Com: 0.260D-03 0.607D-05-0.126D-02-0.113D+00 0.111D+01
|
||
|
Coeff: -0.102D-06 0.114D-06-0.105D-05-0.202D-05 0.262D-04-0.834D-04
|
||
|
Coeff: 0.260D-03 0.607D-05-0.126D-02-0.113D+00 0.111D+01
|
||
|
Gap= 0.066 Goal= None Shift= 0.000
|
||
|
RMSDP=1.81D-09 MaxDP=1.07D-07 DE=-1.51D-11 OVMax= 5.02D-08
|
||
|
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
SCF Done: E(ROHF) = -288.854121095 A.U. after 11 cycles
|
||
|
NFock= 11 Conv=0.18D-08 -V/T= 2.0000
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 2.888515560190D+02 PE=-6.894101923459D+02 EE= 1.117045152317D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 2.0000, after 2.0000
|
||
|
Leave Link 502 at Thu Apr 4 10:43:03 2019, MaxMem= 33554432 cpu: 6.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
||
|
Density has only Abelian symmetry.
|
||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 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>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
ExpMin= 2.00D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+03 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 3.43D-04
|
||
|
Largest core mixing into a valence orbital is 1.36D-04
|
||
|
Largest valence mixing into a core orbital is 3.83D-04
|
||
|
Largest core mixing into a valence orbital is 1.76D-04
|
||
|
Range of M.O.s used for correlation: 6 84
|
||
|
NBasis= 84 NAE= 8 NBE= 6 NFC= 5 NFV= 0
|
||
|
NROrb= 79 NOA= 3 NOB= 1 NVA= 76 NVB= 78
|
||
|
Singles contribution to E2= -0.2469647758D-02
|
||
|
Leave Link 801 at Thu Apr 4 10:43:07 2019, MaxMem= 33554432 cpu: 4.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 3 LenV= 33111690
|
||
|
LASXX= 90392 LTotXX= 90392 LenRXX= 90392
|
||
|
LTotAB= 95000 MaxLAS= 1420815 LenRXY= 1420815
|
||
|
NonZer= 1521066 LenScr= 2883584 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 4394791
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 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.
|
||
|
ModeAB= 2 MOrb= 1 LenV= 33111690
|
||
|
LASXX= 30954 LTotXX= 30954 LenRXX= 473605
|
||
|
LTotAB= 30347 MaxLAS= 473605 LenRXY= 30347
|
||
|
NonZer= 507022 LenScr= 1441792 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 1945744
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 1.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.6886798121D-02 E2= -0.1063132656D-01
|
||
|
alpha-beta T2 = 0.3214451498D-01 E2= -0.5152115011D-01
|
||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
ANorm= 0.1020582231D+01
|
||
|
E2 = -0.6462212444D-01 EUMP2 = -0.28891874321954D+03
|
||
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||
|
E(PUHF)= -0.28885412110D+03 E(PMP2)= -0.28891874322D+03
|
||
|
Leave Link 804 at Thu Apr 4 10:43:24 2019, MaxMem= 33554432 cpu: 16.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 5 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=10901256.
|
||
|
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= 3570 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= 10
|
||
|
NAB= 3 NAA= 3 NBB= 0.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 3 NAA= 3 NBB= 0.
|
||
|
MP4(R+Q)= 0.15301778D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 1.8461884D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0624560772
|
||
|
E3= -0.13102155D-01 EROMP3= -0.28893184537D+03
|
||
|
E4(SDQ)= -0.24199979D-02 ROMP4(SDQ)= -0.28893426537D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.62377837E-01 E(Corr)= -288.91649893
|
||
|
NORM(A)= 0.10190058D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 3 NAA= 3 NBB= 0.
|
||
|
Norm of the A-vectors is 1.1905181D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.0639350268
|
||
|
DE(Corr)= -0.75061172E-01 E(CORR)= -288.92918227 Delta=-1.27D-02
|
||
|
NORM(A)= 0.10201099D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 3 NAA= 3 NBB= 0.
|
||
|
Norm of the A-vectors is 1.0961292D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.0755093325
|
||
|
DE(Corr)= -0.75477514E-01 E(CORR)= -288.92959861 Delta=-4.16D-04
|
||
|
NORM(A)= 0.10308760D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 3 NAA= 3 NBB= 0.
|
||
|
Norm of the A-vectors is 3.4013088D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0791948320
|
||
|
DE(Corr)= -0.78969808E-01 E(CORR)= -288.93309090 Delta=-3.49D-03
|
||
|
NORM(A)= 0.10353893D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 3 NAA= 3 NBB= 0.
|
||
|
Norm of the A-vectors is 9.4410755D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0819954597
|
||
|
DE(Corr)= -0.80174219E-01 E(CORR)= -288.93429531 Delta=-1.20D-03
|
||
|
NORM(A)= 0.10389302D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 3 NAA= 3 NBB= 0.
|
||
|
Norm of the A-vectors is 9.3432610D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0805562965
|
||
|
DE(Corr)= -0.81006522E-01 E(CORR)= -288.93512762 Delta=-8.32D-04
|
||
|
NORM(A)= 0.10371091D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 3 NAA= 3 NBB= 0.
|
||
|
Norm of the A-vectors is 3.5214052D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0806124766
|
||
|
DE(Corr)= -0.80585848E-01 E(CORR)= -288.93470694 Delta= 4.21D-04
|
||
|
NORM(A)= 0.10371856D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 3 NAA= 3 NBB= 0.
|
||
|
Norm of the A-vectors is 1.0278909D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0805984817
|
||
|
DE(Corr)= -0.80603326E-01 E(CORR)= -288.93472442 Delta=-1.75D-05
|
||
|
NORM(A)= 0.10371675D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 3 NAA= 3 NBB= 0.
|
||
|
Norm of the A-vectors is 1.4244134D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.0805994432
|
||
|
DE(Corr)= -0.80599186E-01 E(CORR)= -288.93472028 Delta= 4.14D-06
|
||
|
NORM(A)= 0.10371685D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 3 NAA= 3 NBB= 0.
|
||
|
Norm of the A-vectors is 3.9527671D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.0805993704
|
||
|
DE(Corr)= -0.80599399E-01 E(CORR)= -288.93472049 Delta=-2.13D-07
|
||
|
NORM(A)= 0.10371684D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
||
|
NAB= 3 NAA= 3 NBB= 0.
|
||
|
Norm of the A-vectors is 8.7733959D-07 conv= 1.00D-05.
|
||
|
RLE energy= -0.0805993970
|
||
|
DE(Corr)= -0.80599388E-01 E(CORR)= -288.93472048 Delta= 1.16D-08
|
||
|
NORM(A)= 0.10371685D+01
|
||
|
CI/CC converged in 11 iterations to DelEn= 1.16D-08 Conv= 1.00D-07 ErrA1= 8.77D-07 Conv= 1.00D-05
|
||
|
Largest amplitude= 7.25D-02
|
||
|
Time for triples= 16.35 seconds.
|
||
|
T4(CCSD)= -0.29966757D-02
|
||
|
T5(CCSD)= -0.19548521D-04
|
||
|
CCSD(T)= -0.28893773671D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Thu Apr 4 10:44:13 2019, MaxMem= 33554432 cpu: 23.7
|
||
|
(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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
|
||
|
Virtual (?A) (?B) (?A) (?A) (?A) (?B) (?C) (?C) (?B) (?C)
|
||
|
(?A) (?A) (?A) (?B) (?A) (?A) (?A) (A2U) (?A)
|
||
|
(?A) (?A) (?C) (?C) (?B) (?B) (?C) (?B) (?C) (?C)
|
||
|
(?C) (?B) (?A) (?A) (?A) (?A) (A2U) (?A) (?A)
|
||
|
(?B) (?C) (?C) (?C) (?B) (?C) (?C) (?C) (?B) (?A)
|
||
|
(?A) (?A) (?B) (?B) (?C) (?C) (?C) (?B) (?A) (?A)
|
||
|
(?A) (?A) (A2U) (?A) (?A) (?B) (?C) (?C) (?C)
|
||
|
(?B) (?C) (?C) (?B) (?C) (T1U) (T1U) (T1U) (A1G)
|
||
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||
|
Alpha occ. eigenvalues -- -68.81707 -6.16206 -4.26859 -4.26859 -4.25984
|
||
|
Alpha occ. eigenvalues -- -0.61841 -0.29724 -0.29724
|
||
|
Alpha virt. eigenvalues -- -0.01660 0.05147 0.05420 0.05420 0.06081
|
||
|
Alpha virt. eigenvalues -- 0.12246 0.12246 0.12253 0.12253 0.12255
|
||
|
Alpha virt. eigenvalues -- 0.27411 0.27411 0.28839 0.31290 0.33267
|
||
|
Alpha virt. eigenvalues -- 0.33335 0.33335 0.33471 0.33471 0.33615
|
||
|
Alpha virt. eigenvalues -- 0.33615 0.34143 0.34143 0.34470 0.34470
|
||
|
Alpha virt. eigenvalues -- 0.34840 0.91327 0.91411 0.91411 0.91712
|
||
|
Alpha virt. eigenvalues -- 0.91712 0.94449 0.94617 0.94617 0.95113
|
||
|
Alpha virt. eigenvalues -- 0.95113 0.95889 0.95889 1.01931 1.02060
|
||
|
Alpha virt. eigenvalues -- 1.02060 1.02449 1.02449 1.03105 1.03105
|
||
|
Alpha virt. eigenvalues -- 1.04041 1.04041 1.05738 1.05738 1.06085
|
||
|
Alpha virt. eigenvalues -- 1.25158 2.27360 2.27897 2.27897 2.29564
|
||
|
Alpha virt. eigenvalues -- 2.29564 2.37246 2.37501 2.37501 2.38272
|
||
|
Alpha virt. eigenvalues -- 2.38272 2.39567 2.39567 2.64871 2.65062
|
||
|
Alpha virt. eigenvalues -- 2.65062 2.65636 2.65636 2.66597 2.66597
|
||
|
Alpha virt. eigenvalues -- 2.67953 2.67953 5.14891 5.16731 5.16731
|
||
|
Alpha virt. eigenvalues -- 9.01561
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||
|
Eigenvalues -- -68.81707 -6.16206 -4.26859 -4.26859 -4.25984
|
||
|
1 1 Si 1S 1.00047 -0.26692 0.00000 0.00000 0.00000
|
||
|
2 2S -0.00474 0.52585 0.00000 0.00000 0.00000
|
||
|
3 3S -0.00246 -0.51810 0.00000 0.00000 0.00000
|
||
|
4 4S -0.00076 0.02983 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00057 -0.01010 0.00000 0.00000 0.00000
|
||
|
6 6S -0.00024 0.00343 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00006 -0.00081 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 1.06657 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 1.06623 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 1.06623
|
||
|
11 9PX 0.00000 0.00000 0.15178 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.14974 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.14974
|
||
|
14 10PX 0.00000 0.00000 0.02206 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.02035 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.02035
|
||
|
17 11PX 0.00000 0.00000 -0.00274 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 -0.00172 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00172
|
||
|
20 12PX 0.00000 0.00000 0.00128 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00090 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00090
|
||
|
23 13PX 0.00000 0.00000 -0.00037 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 -0.00023 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00023
|
||
|
26 14D 0 0.00000 -0.00018 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00032 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00049 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 -0.00085 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 -0.00068 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00001 0.00118 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00007 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 -0.00012 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00024
|
||
|
47 18F+1 0.00000 0.00000 0.00030 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00010 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 -0.00031
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 -0.00038 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 -0.00038 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 -0.00036
|
||
|
54 19F+1 0.00000 0.00000 -0.00044 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 -0.00015 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00046
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00057 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00056 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 -0.00008
|
||
|
61 20F+1 0.00000 0.00000 -0.00010 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00011
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00013 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00013 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
(A1G)--O O O V V
|
||
|
Eigenvalues -- -0.61841 -0.29724 -0.29724 -0.01660 0.05147
|
||
|
1 1 Si 1S 0.06835 0.00000 0.00000 0.00000 -0.01971
|
||
|
2 2S -0.14802 0.00000 0.00000 0.00000 0.02600
|
||
|
3 3S 0.37258 0.00000 0.00000 0.00000 -0.13575
|
||
|
4 4S 0.26206 0.00000 0.00000 0.00000 -0.30116
|
||
|
5 5S 0.63809 0.00000 0.00000 0.00000 0.46303
|
||
|
6 6S 0.28660 0.00000 0.00000 0.00000 -1.68345
|
||
|
7 7S 0.00252 0.00000 0.00000 0.00000 1.96778
|
||
|
8 8PX 0.00000 0.00000 0.00000 -0.15857 0.00000
|
||
|
9 8PY 0.00000 -0.22589 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 -0.22589 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 -0.01214 0.00000
|
||
|
12 9PY 0.00000 -0.01668 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 -0.01668 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.17715 0.00000
|
||
|
15 10PY 0.00000 0.29105 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.29105 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.36799 0.00000
|
||
|
18 11PY 0.00000 0.55331 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.55331 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.32036 0.00000
|
||
|
21 12PY 0.00000 0.29184 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.29184 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.38101 0.00000
|
||
|
24 13PY 0.00000 0.00640 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00640 0.00000 0.00000
|
||
|
26 14D 0 0.00355 0.00000 0.00000 0.00000 0.00693
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 -0.00615 0.00000 0.00000 0.00000 -0.01200
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 -0.00061 0.00000 0.00000 0.00000 -0.00080
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00105 0.00000 0.00000 0.00000 0.00138
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00021 0.00000 0.00000 0.00000 0.00050
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 -0.00036 0.00000 0.00000 0.00000 -0.00086
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00103 0.00000 0.00000 0.00000 -0.03240
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 -0.00179 0.00000 0.00000 0.00000 0.05612
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 -0.00214 0.00000
|
||
|
48 18F-1 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00276 0.00000
|
||
|
52 18F-3 0.00000 0.00006 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 -0.00102 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00131 0.00000
|
||
|
59 19F-3 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00008 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 -0.00655 0.00000
|
||
|
62 20F-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 -0.00011 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00845 0.00000
|
||
|
66 20F-3 0.00000 -0.00013 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 -0.00004
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 -0.00008
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 -0.00003 0.00000 0.00000 0.00000 0.00012
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00005 0.00000 0.00000 0.00000 -0.00018
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 -0.00006 0.00000 0.00000 0.00000 0.00024
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.05420 0.05420 0.06081 0.12246 0.12246
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00159 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.00173 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.01162 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.03286 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 -0.05619 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.12932 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 -0.12321 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.11900 0.00000 0.00000
|
||
|
9 8PY 0.05775 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.05775 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.02135 0.00000 0.00000
|
||
|
12 9PY 0.01494 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.01494 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 -0.18704 0.00000 0.00000
|
||
|
15 10PY -0.11830 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 -0.11830 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 -0.03695 0.00000 0.00000
|
||
|
18 11PY 0.07278 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.07278 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 -0.94331 0.00000 0.00000
|
||
|
21 12PY -0.71127 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 -0.71127 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 1.34701 0.00000 0.00000
|
||
|
24 13PY 1.37264 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 1.37264 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.10439 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 -0.20639
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 -0.18081 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 -0.05884 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.11965
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.10192 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00267 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 -0.00489
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 -0.00462 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 -0.55025 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 1.10024
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.95306 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00245 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00398 0.00000 0.00000
|
||
|
48 18F-1 0.00100 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 -0.00316 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 -0.00513 0.00000 0.00000
|
||
|
52 18F-3 -0.00387 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 -0.00009 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00025 0.00000 0.00000
|
||
|
55 19F-1 -0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00012 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 -0.00032 0.00000 0.00000
|
||
|
59 19F-3 0.00015 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 -0.00491 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 -0.00283 0.00000 0.00000
|
||
|
62 20F-1 -0.00201 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00634 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00366 0.00000 0.00000
|
||
|
66 20F-3 0.00777 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 -0.00046 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00083
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00069 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 -0.00073
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 -0.00091 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00255 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 -0.00468
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 -0.00380 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00413
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00503 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.12253 0.12253 0.12255 0.27411 0.27411
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.08495
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.08495 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 -0.04664
|
||
|
13 9PZ 0.00000 0.00000 0.00000 -0.04664 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.06528
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.06528 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 -1.47749
|
||
|
19 11PZ 0.00000 0.00000 0.00000 -1.47749 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 2.22079
|
||
|
22 12PZ 0.00000 0.00000 0.00000 2.22079 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 -0.88819
|
||
|
25 13PZ 0.00000 0.00000 0.00000 -0.88819 0.00000
|
||
|
26 14D 0 0.00000 -0.17137 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 -0.19789 0.00000 0.00000
|
||
|
29 14D+2 0.00000 -0.09894 0.00000 0.00000 0.00000
|
||
|
30 14D-2 -0.20639 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.10861 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.12541 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.06270 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.11965 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 -0.00295 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 -0.00340 0.00000 0.00000
|
||
|
39 16D+2 0.00000 -0.00170 0.00000 0.00000 0.00000
|
||
|
40 16D-2 -0.00489 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.94712 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 1.09364 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.54682 0.00000 0.00000 0.00000
|
||
|
45 17D-2 1.10024 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.01674 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00683
|
||
|
49 18F+2 0.00000 0.00000 0.00000 -0.02161 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 -0.02647
|
||
|
53 19F 0 0.00000 0.00000 0.00000 -0.00204 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 -0.00083
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00263 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00322
|
||
|
60 20F 0 0.00000 0.00000 0.00000 -0.07003 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 -0.02859
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.09041 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.11073
|
||
|
67 21G 0 0.00000 0.00042 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00026 0.00000 0.00000
|
||
|
70 21G+2 0.00000 -0.00037 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00039 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 -0.00070 0.00000 0.00000
|
||
|
74 21G+4 0.00000 -0.00050 0.00000 0.00000 0.00000
|
||
|
75 21G-4 -0.00104 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 -0.00250 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 -0.00158 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00223 0.00000 0.00000 0.00000
|
||
|
80 22G-2 -0.00221 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00418 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00296 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00584 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.28839 0.31290 0.33267 0.33335 0.33335
|
||
|
1 1 Si 1S 0.00000 -0.03058 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.13147 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.10153 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.79968 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 -3.82786 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 4.59788 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 -1.78547 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.11855 0.00000 -0.01299 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 -0.00808
|
||
|
10 8PZ 0.00000 0.00000 0.00000 -0.00808 0.00000
|
||
|
11 9PX -0.04269 0.00000 0.00659 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00519
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00519 0.00000
|
||
|
14 10PX 0.04327 0.00000 -0.01041 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 -0.00791
|
||
|
16 10PZ 0.00000 0.00000 0.00000 -0.00791 0.00000
|
||
|
17 11PX -1.58698 0.00000 0.20987 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.14950
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.14950 0.00000
|
||
|
20 12PX 2.12849 0.00000 -0.28833 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 -0.21884
|
||
|
22 12PZ 0.00000 0.00000 0.00000 -0.21884 0.00000
|
||
|
23 13PX -0.84356 0.00000 0.10651 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.08095
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.08095 0.00000
|
||
|
26 14D 0 0.00000 -0.07582 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.13133 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.01753 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 -0.03036 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 -0.00593 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.01027 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.04397 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 -0.07617 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.15035 0.00000
|
||
|
47 18F+1 0.02373 0.00000 0.14913 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.06138
|
||
|
49 18F+2 0.00000 0.00000 0.00000 -0.19410 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 -0.03063 0.00000 -0.19252 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 -0.23772
|
||
|
53 19F 0 0.00000 0.00000 0.00000 -0.03966 0.00000
|
||
|
54 19F+1 -0.00284 0.00000 -0.03949 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 -0.01619
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.05120 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00366 0.00000 0.05098 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.06270
|
||
|
60 20F 0 0.00000 0.00000 0.00000 -0.68969 0.00000
|
||
|
61 20F+1 -0.09388 0.00000 -0.68667 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 -0.28156
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.89038 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.12120 0.00000 0.88649 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 1.09049
|
||
|
67 21G 0 0.00000 -0.00006 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00009 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 -0.00012 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00065 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 -0.00097 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00128 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
(A2U)--V V V V V
|
||
|
Eigenvalues -- 0.33471 0.33471 0.33615 0.33615 0.34143
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 1.35087
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 -0.10928
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.14382
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 -0.78881
|
||
|
46 18F 0 0.00000 0.00000 -0.19901 0.00000 0.00000
|
||
|
47 18F+1 0.00000 -0.19673 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 -0.24374 0.00000
|
||
|
49 18F+2 0.00000 0.00000 -0.15415 0.00000 0.00000
|
||
|
50 18F-2 -0.24885 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 -0.15239 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 -0.06293 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.05257 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.05172 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.06438 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.04072 0.00000 0.00000
|
||
|
57 19F-2 0.06542 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.04006 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.01662 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.89673 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.89566 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 1.09827 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.69461 0.00000 0.00000
|
||
|
64 20F-2 1.13293 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.69378 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.28357 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 -0.00578
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.01530
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.34143 0.34470 0.34470 0.34840 0.91327
|
||
|
1 1 Si 1S 0.00000 0.00283 0.00000 0.00000 -0.00062
|
||
|
2 2S 0.00000 -0.01409 0.00000 0.00000 0.00368
|
||
|
3 3S 0.00000 0.00722 0.00000 0.00000 -0.00216
|
||
|
4 4S 0.00000 -0.08508 0.00000 0.00000 0.00696
|
||
|
5 5S 0.00000 0.37778 0.00000 0.00000 -0.05683
|
||
|
6 6S 0.00000 -0.44675 0.00000 0.00000 0.06779
|
||
|
7 7S 0.00000 0.18058 0.00000 0.00000 -0.02211
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 -0.67288 1.16153 0.00000 0.70386
|
||
|
27 14D+1 1.35087 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 1.34122 0.00000
|
||
|
29 14D+2 0.00000 1.16546 0.67061 0.00000 -1.21912
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.05495 -0.08592 0.00000 -0.71735
|
||
|
32 15D+1 -0.10928 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 -0.09922 0.00000
|
||
|
34 15D+2 0.00000 -0.09517 -0.04961 0.00000 1.24248
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 -0.07131 0.12631 0.00000 -0.03524
|
||
|
37 16D+1 0.14382 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.14585 0.00000
|
||
|
39 16D+2 0.00000 0.12352 0.07292 0.00000 0.06103
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.39060 -0.69014 0.00000 -0.24623
|
||
|
42 17D+1 -0.78881 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 -0.79691 0.00000
|
||
|
44 17D+2 0.00000 -0.67655 -0.39845 0.00000 0.42648
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00002 -0.00007 0.00000 0.00819
|
||
|
68 21G+1 -0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 -0.00005 0.00000
|
||
|
70 21G+2 0.00000 -0.00002 0.00007 0.00000 -0.01221
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00012 0.00000
|
||
|
74 21G+4 0.00000 0.00003 0.00009 0.00000 0.01616
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00673 -0.00634 0.00000 -0.01725
|
||
|
77 22G+1 -0.01226 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 -0.00401 0.00000
|
||
|
79 22G+2 0.00000 -0.01003 0.00567 0.00000 0.02572
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.01082 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.01062 0.00000
|
||
|
83 22G+4 0.00000 0.01327 0.00751 0.00000 -0.03402
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.91411 0.91411 0.91712 0.91712 0.94449
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.04434
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.01639
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 -0.15467
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.16542
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 -0.08796
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.02771
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 -1.23245 0.00000
|
||
|
27 14D+1 -1.41176 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 -1.42311 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 -0.71155 0.00000
|
||
|
30 14D-2 0.00000 -1.41176 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 1.24244 0.00000
|
||
|
32 15D+1 1.43483 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 1.43465 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.71732 0.00000
|
||
|
35 15D-2 0.00000 1.43483 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.06050 0.00000
|
||
|
37 16D+1 0.07036 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.06986 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.03493 0.00000
|
||
|
40 16D-2 0.00000 0.07036 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.42918 0.00000
|
||
|
42 17D+1 0.49328 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.49558 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.24779 0.00000
|
||
|
45 17D-2 0.00000 0.49328 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 -0.83990
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 1.08430
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.07628
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 -0.09848
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.42379
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 -0.54711
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 -0.00831 0.00000
|
||
|
68 21G+1 -0.01514 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 -0.00525 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00743 0.00000
|
||
|
71 21G-2 0.00000 -0.00714 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.01335 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.01390 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00983 0.00000
|
||
|
75 21G-4 0.00000 0.01888 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.01865 0.00000
|
||
|
77 22G+1 0.03237 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.01179 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 -0.01668 0.00000
|
||
|
80 22G-2 0.00000 0.01526 0.00000 0.00000 0.00000
|
||
|
81 22G+3 -0.02855 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 -0.03120 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 -0.02206 0.00000
|
||
|
84 22G-4 0.00000 -0.04038 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V (A2U)--V V
|
||
|
Eigenvalues -- 0.94617 0.94617 0.95113 0.95113 0.95889
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.03341 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.03341 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.01284 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.01284 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 -0.12222 0.00000 0.00000 0.00000
|
||
|
16 10PZ -0.12222 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.14003 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.14003 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 -0.07098 0.00000 0.00000 0.00000
|
||
|
22 12PZ -0.07098 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.02286 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.02286 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 -0.84044 0.00000 0.00000 0.00000 1.08576
|
||
|
47 18F+1 0.00000 0.00000 1.08615 0.00000 0.00000
|
||
|
48 18F-1 0.00000 -0.34311 0.00000 0.00000 0.00000
|
||
|
49 18F+2 1.08501 0.00000 0.00000 0.00000 0.84103
|
||
|
50 18F-2 0.00000 0.00000 0.00000 1.37388 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.84133 0.00000 0.00000
|
||
|
52 18F-3 0.00000 1.32886 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.07609 0.00000 0.00000 0.00000 -0.09763
|
||
|
54 19F+1 0.00000 0.00000 -0.09780 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.03106 0.00000 0.00000 0.00000
|
||
|
56 19F+2 -0.09823 0.00000 0.00000 0.00000 -0.07562
|
||
|
57 19F-2 0.00000 0.00000 0.00000 -0.12370 0.00000
|
||
|
58 19F+3 0.00000 0.00000 -0.07575 0.00000 0.00000
|
||
|
59 19F-3 0.00000 -0.12031 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.42388 0.00000 0.00000 0.00000 -0.54553
|
||
|
61 20F+1 0.00000 0.00000 -0.54700 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.17305 0.00000 0.00000 0.00000
|
||
|
63 20F+2 -0.54722 0.00000 0.00000 0.00000 -0.42256
|
||
|
64 20F-2 0.00000 0.00000 0.00000 -0.69191 0.00000
|
||
|
65 20F+3 0.00000 0.00000 -0.42370 0.00000 0.00000
|
||
|
66 20F-3 0.00000 -0.67021 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.95889 1.01931 1.02060 1.02060 1.02449
|
||
|
1 1 Si 1S 0.00000 -0.00005 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00016 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.00030 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.00073 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 -0.00075 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00169 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 -0.00062 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.03661 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.06824 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 -0.05170
|
||
|
29 14D+2 0.00000 -0.06341 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 -0.06824 0.00000 0.00000
|
||
|
31 15D 0 0.00000 -0.02758 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 -0.05172 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.03992
|
||
|
34 15D+2 0.00000 0.04777 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.05172 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00242 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00433 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 -0.00287
|
||
|
39 16D+2 0.00000 -0.00419 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 -0.00433 0.00000 0.00000
|
||
|
41 17D 0 0.00000 -0.01240 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 -0.02311 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.01752
|
||
|
44 17D+2 0.00000 0.02147 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.02311 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 1.32978 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.34335 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 -0.11957 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 -0.03087 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 -0.66813 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 -0.17251 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 -0.08916 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 -0.17848 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.08435
|
||
|
70 21G+2 0.00000 0.13291 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.08414 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.15740 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 -0.22318
|
||
|
74 21G+4 0.00000 -0.17583 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 -0.22260 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.42826 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.85668 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 -0.40406
|
||
|
79 22G+2 0.00000 -0.63842 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 -0.40384 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 -0.75552 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 1.06903
|
||
|
83 22G+4 0.00000 0.84454 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 1.06847 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.02449 1.03105 1.03105 1.04041 1.04041
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 -0.04477 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 -0.02585 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.03458 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.01996 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 -0.00248 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 -0.00143 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.01517 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00876 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.13337 0.00000 0.00000 0.00000 -0.17782
|
||
|
68 21G+1 0.00000 0.00000 -0.15844 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 -0.22493 0.00000
|
||
|
70 21G+2 -0.11929 0.00000 0.00000 0.00000 -0.15905
|
||
|
71 21G-2 0.00000 -0.22407 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 -0.17965 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 -0.08502 0.00000
|
||
|
74 21G+4 -0.15781 0.00000 0.00000 0.00000 -0.03006
|
||
|
75 21G-4 0.00000 -0.08469 0.00000 0.00000 0.00000
|
||
|
76 22G 0 -0.63887 0.00000 0.00000 0.00000 0.84617
|
||
|
77 22G+1 0.00000 0.00000 0.75651 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 1.07033 0.00000
|
||
|
79 22G+2 0.57142 0.00000 0.00000 0.00000 0.75684
|
||
|
80 22G-2 0.00000 1.06987 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.85781 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.40455 0.00000
|
||
|
83 22G+4 0.75592 0.00000 0.00000 0.00000 0.14303
|
||
|
84 22G-4 0.00000 0.40437 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.05738 1.05738 1.06085 1.25158 2.27360
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 -0.13045 0.00201
|
||
|
2 2S 0.00000 0.00000 0.00000 0.02431 -0.00001
|
||
|
3 3S 0.00000 0.00000 0.00000 -1.25057 0.02085
|
||
|
4 4S 0.00000 0.00000 0.00000 -5.24841 0.08890
|
||
|
5 5S 0.00000 0.00000 0.00000 6.75379 -0.11353
|
||
|
6 6S 0.00000 0.00000 0.00000 -3.63494 0.06023
|
||
|
7 7S 0.00000 0.00000 0.00000 0.98069 -0.01577
|
||
|
8 8PX 0.59779 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.58441 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.58441 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.23856 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.23387 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.23387 0.00000 0.00000 0.00000
|
||
|
14 10PX -2.16879 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 -2.15759 0.00000 0.00000
|
||
|
16 10PZ 0.00000 -2.15759 0.00000 0.00000 0.00000
|
||
|
17 11PX 2.53615 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 2.57189 0.00000 0.00000
|
||
|
19 11PZ 0.00000 2.57189 0.00000 0.00000 0.00000
|
||
|
20 12PX -1.36861 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 -1.38242 0.00000 0.00000
|
||
|
22 12PZ 0.00000 -1.38242 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.41105 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.41497 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.41497 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00820 0.46499
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 -0.01420 -0.80539
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 -0.01432 -0.88776
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.02480 1.53764
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.01353 0.78757
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 -0.02344 -1.36412
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 -0.00368 -0.13969
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00638 0.24195
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.04229 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.05265 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.01726 0.00000 0.00000
|
||
|
49 18F+2 0.00000 -0.05459 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 -0.06797 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 -0.06686 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00281 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00347 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00115 0.00000 0.00000
|
||
|
56 19F+2 0.00000 -0.00363 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 -0.00448 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 -0.00444 0.00000 0.00000
|
||
|
60 20F 0 0.00000 -0.02164 0.00000 0.00000 0.00000
|
||
|
61 20F+1 -0.02696 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 -0.00884 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.02794 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.03481 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.03422 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00004 0.00698
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 -0.00006 -0.01041
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00008 0.01377
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 -0.00012 -0.00486
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00018 0.00724
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 -0.00024 -0.00958
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.27897 2.27897 2.29564 2.29564 2.37246
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00178
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 -0.00388
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 -0.01638
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.01656
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 -0.00611
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00143
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 -0.80519 0.00000
|
||
|
27 14D+1 -0.93004 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 -0.92975 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 -0.46487 0.00000
|
||
|
30 14D-2 0.00000 -0.93004 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 1.53882 0.00000
|
||
|
32 15D+1 1.77606 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 1.77688 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.88844 0.00000
|
||
|
35 15D-2 0.00000 1.77606 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 -1.36419 0.00000
|
||
|
37 16D+1 -1.57534 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 -1.57524 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 -0.78762 0.00000
|
||
|
40 16D-2 0.00000 -1.57534 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.24123 0.00000
|
||
|
42 17D+1 0.27923 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.27855 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.13928 0.00000
|
||
|
45 17D-2 0.00000 0.27923 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.62225
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 -0.80332
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 -0.82882
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 1.07000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 -0.22297
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.28785
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 -0.00706 0.00000
|
||
|
68 21G+1 -0.01290 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 -0.00446 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00631 0.00000
|
||
|
71 21G-2 0.00000 -0.00608 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.01137 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.01181 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00835 0.00000
|
||
|
75 21G-4 0.00000 0.01609 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00483 0.00000
|
||
|
77 22G+1 0.00894 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00306 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 -0.00432 0.00000
|
||
|
80 22G-2 0.00000 0.00421 0.00000 0.00000 0.00000
|
||
|
81 22G+3 -0.00788 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 -0.00809 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 -0.00572 0.00000
|
||
|
84 22G-4 0.00000 -0.01115 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
V V V (A2U)--V V
|
||
|
Eigenvalues -- 2.37501 2.37501 2.38272 2.38272 2.39567
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00095 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00095 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 -0.00324 0.00000 0.00000 0.00000
|
||
|
13 9PZ -0.00324 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 -0.01271 0.00000 0.00000 0.00000
|
||
|
16 10PZ -0.01271 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.01458 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.01458 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 -0.00455 0.00000 0.00000 0.00000
|
||
|
22 12PZ -0.00455 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00119 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00119 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.62225 0.00000 0.00000 0.00000 -0.80325
|
||
|
47 18F+1 0.00000 0.00000 -0.80329 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.25403 0.00000 0.00000 0.00000
|
||
|
49 18F+2 -0.80332 0.00000 0.00000 0.00000 -0.62219
|
||
|
50 18F-2 0.00000 0.00000 0.00000 -1.01609 0.00000
|
||
|
51 18F+3 0.00000 0.00000 -0.62223 0.00000 0.00000
|
||
|
52 18F-3 0.00000 -0.98387 0.00000 0.00000 0.00000
|
||
|
53 19F 0 -0.82883 0.00000 0.00000 0.00000 1.07002
|
||
|
54 19F+1 0.00000 0.00000 1.07004 0.00000 0.00000
|
||
|
55 19F-1 0.00000 -0.33837 0.00000 0.00000 0.00000
|
||
|
56 19F+2 1.07002 0.00000 0.00000 0.00000 0.82883
|
||
|
57 19F-2 0.00000 0.00000 0.00000 1.35351 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.82885 0.00000 0.00000
|
||
|
59 19F-3 0.00000 1.31050 0.00000 0.00000 0.00000
|
||
|
60 20F 0 -0.22289 0.00000 0.00000 0.00000 0.28689
|
||
|
61 20F+1 0.00000 0.00000 0.28742 0.00000 0.00000
|
||
|
62 20F-1 0.00000 -0.09099 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.28775 0.00000 0.00000 0.00000 0.22222
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.36357 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.22264 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.35242 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.39567 2.64871 2.65062 2.65062 2.65636
|
||
|
1 1 Si 1S 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.00022 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.00095 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00133 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 -0.00078 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00021 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 -0.01150 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 -0.02115 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.01531
|
||
|
29 14D+2 0.00000 0.01992 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.02115 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.01936 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.03563 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 -0.02583
|
||
|
34 15D+2 0.00000 -0.03354 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 -0.03563 0.00000 0.00000
|
||
|
36 16D 0 0.00000 -0.01008 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 -0.01865 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.01373
|
||
|
39 16D+2 0.00000 0.01747 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.01865 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00329 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00605 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 -0.00437
|
||
|
44 17D+2 0.00000 -0.00570 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 -0.00605 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 -0.98377 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 -0.25401 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 1.31050 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.33837 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.35136 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.09072 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.49529 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.99059 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 -0.46697
|
||
|
70 21G+2 0.00000 -0.73834 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 -0.46697 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 -0.87362 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 1.23550
|
||
|
74 21G+4 0.00000 0.97673 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 1.23549 0.00000 0.00000
|
||
|
76 22G 0 0.00000 -0.26382 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 -0.52757 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.24860
|
||
|
79 22G+2 0.00000 0.39328 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.24870 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.46527 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 -0.65772
|
||
|
83 22G+4 0.00000 -0.52026 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 -0.65799 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.65636 2.66597 2.66597 2.67953 2.67953
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.01326 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00766 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 -0.02237 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 -0.01291 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.01189 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00687 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 -0.00379 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 -0.00219 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 -0.73835 0.00000 0.00000 0.97660 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.87361 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 1.23531
|
||
|
70 21G+2 0.66040 0.00000 0.00000 0.87350 0.00000
|
||
|
71 21G-2 0.00000 1.23547 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.99058 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.46691
|
||
|
74 21G+4 0.87363 0.00000 0.00000 0.16508 0.00000
|
||
|
75 21G-4 0.00000 0.46696 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.39306 0.00000 0.00000 -0.51901 0.00000
|
||
|
77 22G+1 0.00000 0.00000 -0.46474 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 -0.65650
|
||
|
79 22G+2 -0.35157 0.00000 0.00000 -0.46421 0.00000
|
||
|
80 22G-2 0.00000 -0.65724 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 -0.52697 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 -0.24813
|
||
|
83 22G+4 -0.46508 0.00000 0.00000 -0.08773 0.00000
|
||
|
84 22G-4 0.00000 -0.24841 0.00000 0.00000 0.00000
|
||
|
81 82 83 84
|
||
|
(T1U)--V (T1U)--V (T1U)--V (A1G)--V
|
||
|
Eigenvalues -- 5.14891 5.16731 5.16731 9.01561
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.34511
|
||
|
2 2S 0.00000 0.00000 0.00000 3.53814
|
||
|
3 3S 0.00000 0.00000 0.00000 5.14756
|
||
|
4 4S 0.00000 0.00000 0.00000 4.39358
|
||
|
5 5S 0.00000 0.00000 0.00000 -3.84779
|
||
|
6 6S 0.00000 0.00000 0.00000 1.76632
|
||
|
7 7S 0.00000 0.00000 0.00000 -0.47207
|
||
|
8 8PX -1.86087 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 -1.86337 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 -1.86337 0.00000
|
||
|
11 9PX -2.45042 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 -2.45097 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 -2.45097 0.00000
|
||
|
14 10PX 2.73177 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 2.73597 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 2.73597 0.00000
|
||
|
17 11PX -1.68741 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 -1.68973 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 -1.68973 0.00000
|
||
|
20 12PX 0.76647 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.76640 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.76640 0.00000
|
||
|
23 13PX -0.23027 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 -0.23012 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 -0.23012 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 -0.00048
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00082
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00029
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 -0.00050
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 -0.00001
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00002
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00021
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 -0.00036
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 -0.00116 0.00000
|
||
|
47 18F+1 -0.00143 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 -0.00047 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00150 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00184 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00184 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00170 0.00000
|
||
|
54 19F+1 0.00208 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00069 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 -0.00219 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 -0.00269 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 -0.00268 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00029 0.00000
|
||
|
61 20F+1 0.00035 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00012 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 -0.00037 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 -0.00046 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 -0.00046 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 1.07686
|
||
|
2 2S -0.15522 0.29845
|
||
|
3 3S 0.16129 -0.32758 0.40725
|
||
|
4 4S 0.00919 -0.02310 0.08219 0.06957
|
||
|
5 5S 0.04688 -0.09976 0.24297 0.16692 0.40726
|
||
|
6 6S 0.01843 -0.04062 0.10501 0.07521 0.18284
|
||
|
7 7S 0.00045 -0.00080 0.00136 0.00064 0.00162
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00029 -0.00062 0.00142 0.00093 0.00227
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 -0.00050 0.00108 -0.00246 -0.00160 -0.00393
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 -0.00017 0.00035 -0.00048 -0.00014 -0.00039
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00030 -0.00060 0.00083 0.00025 0.00068
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00019 -0.00039 0.00043 0.00003 0.00014
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 -0.00033 0.00067 -0.00075 -0.00006 -0.00024
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00005 -0.00012 0.00035 0.00027 0.00066
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 -0.00009 0.00020 -0.00061 -0.00047 -0.00114
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 -0.00001 -0.00001 -0.00002
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 -0.00001 0.00002 0.00001 0.00003
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00001 -0.00002 -0.00002 -0.00004
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.08215
|
||
|
7 7S 0.00072 0.00001
|
||
|
8 8PX 0.00000 0.00000 1.13758
|
||
|
9 8PY 0.00000 0.00000 0.00000 1.18787
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 1.18787
|
||
|
11 9PX 0.00000 0.00000 0.16188 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.16343 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.16343
|
||
|
14 10PX 0.00000 0.00000 0.02352 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 -0.04405 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.04405
|
||
|
17 11PX 0.00000 0.00000 -0.00292 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 -0.12682 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.12682
|
||
|
20 12PX 0.00000 0.00000 0.00136 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 -0.06497 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.06497
|
||
|
23 13PX 0.00000 0.00000 -0.00040 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 -0.00169 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00169
|
||
|
26 14D 0 0.00102 0.00001 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 -0.00176 -0.00002 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 -0.00017 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00030 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00006 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 -0.00010 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00030 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 -0.00051 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00026
|
||
|
47 18F+1 0.00000 0.00000 0.00032 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00011 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 -0.00034
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 -0.00041 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 -0.00042 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 -0.00038
|
||
|
54 19F+1 0.00000 0.00000 -0.00047 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 -0.00015 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00049
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00061 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00060 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 -0.00011
|
||
|
61 20F+1 0.00000 0.00000 -0.00011 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00014
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00014 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00017 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 9PX 0.02304
|
||
|
12 9PY 0.00000 0.02270
|
||
|
13 9PZ 0.00000 0.00000 0.02270
|
||
|
14 10PX 0.00335 0.00000 0.00000 0.00049
|
||
|
15 10PY 0.00000 -0.00181 0.00000 0.00000 0.08512
|
||
|
16 10PZ 0.00000 0.00000 -0.00181 0.00000 0.00000
|
||
|
17 11PX -0.00042 0.00000 0.00000 -0.00006 0.00000
|
||
|
18 11PY 0.00000 -0.00949 0.00000 0.00000 0.16100
|
||
|
19 11PZ 0.00000 0.00000 -0.00949 0.00000 0.00000
|
||
|
20 12PX 0.00019 0.00000 0.00000 0.00003 0.00000
|
||
|
21 12PY 0.00000 -0.00473 0.00000 0.00000 0.08496
|
||
|
22 12PZ 0.00000 0.00000 -0.00473 0.00000 0.00000
|
||
|
23 13PX -0.00006 0.00000 0.00000 -0.00001 0.00000
|
||
|
24 13PY 0.00000 -0.00014 0.00000 0.00000 0.00186
|
||
|
25 13PZ 0.00000 0.00000 -0.00014 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
47 18F+1 0.00005 0.00000 0.00000 0.00001 0.00000
|
||
|
48 18F-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 -0.00005 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 -0.00006 0.00000 0.00000 -0.00001 0.00000
|
||
|
52 18F-3 0.00000 -0.00006 0.00000 0.00000 0.00001
|
||
|
53 19F 0 0.00000 0.00000 -0.00005 0.00000 0.00000
|
||
|
54 19F+1 -0.00007 0.00000 0.00000 -0.00001 0.00000
|
||
|
55 19F-1 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00009 0.00000 0.00000 0.00001 0.00000
|
||
|
59 19F-3 0.00000 0.00008 0.00000 0.00000 0.00002
|
||
|
60 20F 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
61 20F+1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 -0.00001 0.00000 0.00000 0.00001
|
||
|
63 20F+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00002 0.00000 0.00000 -0.00004
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 10PZ 0.08512
|
||
|
17 11PX 0.00000 0.00001
|
||
|
18 11PY 0.00000 0.00000 0.30615
|
||
|
19 11PZ 0.16100 0.00000 0.00000 0.30615
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.16147 0.00000 0.00000
|
||
|
22 12PZ 0.08496 0.00000 0.00000 0.16147 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00354 0.00000 0.00000
|
||
|
25 13PZ 0.00186 0.00000 0.00000 0.00354 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 -0.00001 0.00000 0.00000 -0.00002 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
49 18F+2 0.00001 0.00000 0.00000 0.00003 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
53 19F 0 -0.00001 0.00000 0.00000 -0.00001 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00001 0.00000 0.00000 0.00001 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
60 20F 0 0.00002 0.00000 0.00000 0.00005 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
63 20F+2 -0.00003 0.00000 0.00000 -0.00006 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 -0.00007 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 12PY 0.08517
|
||
|
22 12PZ 0.00000 0.08517
|
||
|
23 13PX 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00187 0.00000 0.00000 0.00004
|
||
|
25 13PZ 0.00000 0.00187 0.00000 0.00000 0.00004
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 -0.00003 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 -0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 14D 0 0.00001
|
||
|
27 14D+1 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000
|
||
|
29 14D+2 -0.00002 0.00000 0.00000 0.00004
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 -0.00001 0.00000 0.00000 0.00001 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 15D 0 0.00000
|
||
|
32 15D+1 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 16D 0 0.00000
|
||
|
37 16D+1 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 17D 0 0.00000
|
||
|
42 17D+1 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 18F 0 0.00000
|
||
|
47 18F+1 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 18F+3 0.00000
|
||
|
52 18F-3 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 19F+2 0.00000
|
||
|
57 19F-2 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 20F+1 0.00000
|
||
|
62 20F-1 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 20F-3 0.00000
|
||
|
67 21G 0 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 21G-2 0.00000
|
||
|
72 21G+3 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 22G 0 0.00000
|
||
|
77 22G+1 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84
|
||
|
81 22G+3 0.00000
|
||
|
82 22G-3 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 1.07686
|
||
|
2 2S -0.15522 0.29845
|
||
|
3 3S 0.16129 -0.32758 0.40725
|
||
|
4 4S 0.00919 -0.02310 0.08219 0.06957
|
||
|
5 5S 0.04688 -0.09976 0.24297 0.16692 0.40726
|
||
|
6 6S 0.01843 -0.04062 0.10501 0.07521 0.18284
|
||
|
7 7S 0.00045 -0.00080 0.00136 0.00064 0.00162
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00029 -0.00062 0.00142 0.00093 0.00227
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 -0.00050 0.00108 -0.00246 -0.00160 -0.00393
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 -0.00017 0.00035 -0.00048 -0.00014 -0.00039
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00030 -0.00060 0.00083 0.00025 0.00068
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00019 -0.00039 0.00043 0.00003 0.00014
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 -0.00033 0.00067 -0.00075 -0.00006 -0.00024
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00005 -0.00012 0.00035 0.00027 0.00066
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 -0.00009 0.00020 -0.00061 -0.00047 -0.00114
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 -0.00001 -0.00001 -0.00002
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 -0.00001 0.00002 0.00001 0.00003
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00001 -0.00002 -0.00002 -0.00004
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.08215
|
||
|
7 7S 0.00072 0.00001
|
||
|
8 8PX 0.00000 0.00000 1.13758
|
||
|
9 8PY 0.00000 0.00000 0.00000 1.13684
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 1.13684
|
||
|
11 9PX 0.00000 0.00000 0.16188 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.15966 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.15966
|
||
|
14 10PX 0.00000 0.00000 0.02352 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.02169 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.02169
|
||
|
17 11PX 0.00000 0.00000 -0.00292 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 -0.00184 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00184
|
||
|
20 12PX 0.00000 0.00000 0.00136 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00096 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00096
|
||
|
23 13PX 0.00000 0.00000 -0.00040 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 -0.00024 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00024
|
||
|
26 14D 0 0.00102 0.00001 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 -0.00176 -0.00002 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 -0.00017 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00030 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00006 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 -0.00010 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00030 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 -0.00051 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00026
|
||
|
47 18F+1 0.00000 0.00000 0.00032 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00010 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 -0.00033
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 -0.00041 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 -0.00040 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 -0.00038
|
||
|
54 19F+1 0.00000 0.00000 -0.00047 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 -0.00015 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00049
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00061 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00060 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 -0.00009
|
||
|
61 20F+1 0.00000 0.00000 -0.00011 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00011
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00014 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00014 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 9PX 0.02304
|
||
|
12 9PY 0.00000 0.02242
|
||
|
13 9PZ 0.00000 0.00000 0.02242
|
||
|
14 10PX 0.00335 0.00000 0.00000 0.00049
|
||
|
15 10PY 0.00000 0.00305 0.00000 0.00000 0.00041
|
||
|
16 10PZ 0.00000 0.00000 0.00305 0.00000 0.00000
|
||
|
17 11PX -0.00042 0.00000 0.00000 -0.00006 0.00000
|
||
|
18 11PY 0.00000 -0.00026 0.00000 0.00000 -0.00004
|
||
|
19 11PZ 0.00000 0.00000 -0.00026 0.00000 0.00000
|
||
|
20 12PX 0.00019 0.00000 0.00000 0.00003 0.00000
|
||
|
21 12PY 0.00000 0.00013 0.00000 0.00000 0.00002
|
||
|
22 12PZ 0.00000 0.00000 0.00013 0.00000 0.00000
|
||
|
23 13PX -0.00006 0.00000 0.00000 -0.00001 0.00000
|
||
|
24 13PY 0.00000 -0.00003 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
47 18F+1 0.00005 0.00000 0.00000 0.00001 0.00000
|
||
|
48 18F-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 -0.00005 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 -0.00006 0.00000 0.00000 -0.00001 0.00000
|
||
|
52 18F-3 0.00000 -0.00006 0.00000 0.00000 -0.00001
|
||
|
53 19F 0 0.00000 0.00000 -0.00005 0.00000 0.00000
|
||
|
54 19F+1 -0.00007 0.00000 0.00000 -0.00001 0.00000
|
||
|
55 19F-1 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00009 0.00000 0.00000 0.00001 0.00000
|
||
|
59 19F-3 0.00000 0.00008 0.00000 0.00000 0.00001
|
||
|
60 20F 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
61 20F+1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 10PZ 0.00041
|
||
|
17 11PX 0.00000 0.00001
|
||
|
18 11PY 0.00000 0.00000 0.00000
|
||
|
19 11PZ -0.00004 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 12PY 0.00000
|
||
|
22 12PZ 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 14D 0 0.00001
|
||
|
27 14D+1 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000
|
||
|
29 14D+2 -0.00002 0.00000 0.00000 0.00004
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 -0.00001 0.00000 0.00000 0.00001 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 15D 0 0.00000
|
||
|
32 15D+1 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 16D 0 0.00000
|
||
|
37 16D+1 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 17D 0 0.00000
|
||
|
42 17D+1 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 18F 0 0.00000
|
||
|
47 18F+1 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 18F+3 0.00000
|
||
|
52 18F-3 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 19F+2 0.00000
|
||
|
57 19F-2 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 20F+1 0.00000
|
||
|
62 20F-1 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 20F-3 0.00000
|
||
|
67 21G 0 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 21G-2 0.00000
|
||
|
72 21G+3 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 22G 0 0.00000
|
||
|
77 22G+1 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84
|
||
|
81 22G+3 0.00000
|
||
|
82 22G-3 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 2.15372
|
||
|
2 2S -0.07278 0.59691
|
||
|
3 3S -0.08946 0.59744 0.81450
|
||
|
4 4S 0.00177 -0.02218 -0.11682 0.13913
|
||
|
5 5S 0.00522 -0.05950 -0.23350 0.30109 0.81453
|
||
|
6 6S 0.00107 -0.01315 -0.05771 0.09590 0.31794
|
||
|
7 7S 0.00001 -0.00013 -0.00039 0.00047 0.00186
|
||
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.16431
|
||
|
7 7S 0.00122 0.00001
|
||
|
8 8PX 0.00000 0.00000 2.27516
|
||
|
9 8PY 0.00000 0.00000 0.00000 2.32471
|
||
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 2.32471
|
||
|
11 9PX 0.00000 0.00000 -0.17639 0.00000 0.00000
|
||
|
12 9PY 0.00000 0.00000 0.00000 -0.17602 0.00000
|
||
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.17602
|
||
|
14 10PX 0.00000 0.00000 0.01275 0.00000 0.00000
|
||
|
15 10PY 0.00000 0.00000 0.00000 -0.00606 0.00000
|
||
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00606
|
||
|
17 11PX 0.00000 0.00000 -0.00058 0.00000 0.00000
|
||
|
18 11PY 0.00000 0.00000 0.00000 -0.01267 0.00000
|
||
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.01267
|
||
|
20 12PX 0.00000 0.00000 0.00008 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.00000 -0.00199 0.00000
|
||
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00199
|
||
|
23 13PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 9PX 0.04607
|
||
|
12 9PY 0.00000 0.04513
|
||
|
13 9PZ 0.00000 0.00000 0.04513
|
||
|
14 10PX 0.00330 0.00000 0.00000 0.00097
|
||
|
15 10PY 0.00000 0.00061 0.00000 0.00000 0.08554
|
||
|
16 10PZ 0.00000 0.00000 0.00061 0.00000 0.00000
|
||
|
17 11PX -0.00023 0.00000 0.00000 -0.00009 0.00000
|
||
|
18 11PY 0.00000 -0.00271 0.00000 0.00000 0.12222
|
||
|
19 11PZ 0.00000 0.00000 -0.00271 0.00000 0.00000
|
||
|
20 12PX 0.00004 0.00000 0.00000 0.00002 0.00000
|
||
|
21 12PY 0.00000 -0.00049 0.00000 0.00000 0.03039
|
||
|
22 12PZ 0.00000 0.00000 -0.00049 0.00000 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 -0.00001 0.00000 0.00000 0.00022
|
||
|
25 13PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 10PZ 0.08554
|
||
|
17 11PX 0.00000 0.00001
|
||
|
18 11PY 0.00000 0.00000 0.30615
|
||
|
19 11PZ 0.12222 0.00000 0.00000 0.30615
|
||
|
20 12PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
21 12PY 0.00000 0.00000 0.12066 0.00000 0.00000
|
||
|
22 12PZ 0.03039 0.00000 0.00000 0.12066 0.00000
|
||
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00000 0.00000 0.00116 0.00000 0.00000
|
||
|
25 13PZ 0.00022 0.00000 0.00000 0.00116 0.00000
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 12PY 0.08517
|
||
|
22 12PZ 0.00000 0.08517
|
||
|
23 13PX 0.00000 0.00000 0.00000
|
||
|
24 13PY 0.00134 0.00000 0.00000 0.00004
|
||
|
25 13PZ 0.00000 0.00134 0.00000 0.00000 0.00004
|
||
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 14D 0 0.00003
|
||
|
27 14D+1 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00000 0.00000 0.00000 0.00008
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 15D 0 0.00000
|
||
|
32 15D+1 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000
|
||
|
34 15D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 16D 0 0.00000
|
||
|
37 16D+1 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 17D 0 0.00000
|
||
|
42 17D+1 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00000 0.00000 0.00000 0.00001
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 18F 0 0.00000
|
||
|
47 18F+1 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 18F+3 0.00000
|
||
|
52 18F-3 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 19F+2 0.00000
|
||
|
57 19F-2 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 20F+1 0.00000
|
||
|
62 20F-1 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 20F-3 0.00000
|
||
|
67 21G 0 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 21G-2 0.00000
|
||
|
72 21G+3 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 22G 0 0.00000
|
||
|
77 22G+1 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84
|
||
|
81 22G+3 0.00000
|
||
|
82 22G-3 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Si 1S 1.99955 0.99978 0.99978 0.00000
|
||
|
2 2S 1.02660 0.51330 0.51330 0.00000
|
||
|
3 3S 0.91407 0.45703 0.45703 0.00000
|
||
|
4 4S 0.39936 0.19968 0.19968 0.00000
|
||
|
5 5S 1.14764 0.57382 0.57382 0.00000
|
||
|
6 6S 0.50958 0.25479 0.25479 0.00000
|
||
|
7 7S 0.00306 0.00153 0.00153 0.00000
|
||
|
8 8PX 2.11103 1.05551 1.05551 0.00000
|
||
|
9 8PY 2.12795 1.07237 1.05558 0.01679
|
||
|
10 8PZ 2.12795 1.07237 1.05558 0.01679
|
||
|
11 9PX -0.12721 -0.06361 -0.06361 0.00000
|
||
|
12 9PY -0.13349 -0.07037 -0.06312 -0.00725
|
||
|
13 9PZ -0.13349 -0.07037 -0.06312 -0.00725
|
||
|
14 10PX 0.01694 0.00847 0.00847 0.00000
|
||
|
15 10PY 0.23292 0.22515 0.00777 0.21738
|
||
|
16 10PZ 0.23292 0.22515 0.00777 0.21738
|
||
|
17 11PX -0.00089 -0.00044 -0.00044 0.00000
|
||
|
18 11PY 0.53480 0.53508 -0.00028 0.53536
|
||
|
19 11PZ 0.53480 0.53508 -0.00028 0.53536
|
||
|
20 12PX 0.00014 0.00007 0.00007 0.00000
|
||
|
21 12PY 0.23509 0.23504 0.00005 0.23499
|
||
|
22 12PZ 0.23509 0.23504 0.00005 0.23499
|
||
|
23 13PX -0.00001 -0.00001 -0.00001 0.00000
|
||
|
24 13PY 0.00273 0.00274 0.00000 0.00274
|
||
|
25 13PZ 0.00273 0.00274 0.00000 0.00274
|
||
|
26 14D 0 0.00003 0.00001 0.00001 0.00000
|
||
|
27 14D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
28 14D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
29 14D+2 0.00008 0.00004 0.00004 0.00000
|
||
|
30 14D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
31 15D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
32 15D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
33 15D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
34 15D+2 -0.00001 0.00000 0.00000 0.00000
|
||
|
35 15D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
36 16D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
37 16D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
38 16D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
39 16D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
40 16D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
41 17D 0 0.00001 0.00000 0.00000 0.00000
|
||
|
42 17D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
43 17D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
44 17D+2 0.00002 0.00001 0.00001 0.00000
|
||
|
45 17D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
46 18F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
47 18F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
48 18F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
49 18F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
50 18F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
51 18F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
52 18F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
53 19F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
54 19F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
55 19F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
56 19F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
57 19F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
58 19F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
59 19F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
60 20F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
61 20F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
62 20F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
63 20F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
64 20F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
65 20F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
66 20F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
67 21G 0 0.00000 0.00000 0.00000 0.00000
|
||
|
68 21G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
69 21G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
70 21G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
71 21G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
72 21G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
73 21G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
74 21G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
75 21G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
76 22G 0 0.00000 0.00000 0.00000 0.00000
|
||
|
77 22G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
78 22G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
79 22G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
80 22G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
81 22G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
82 22G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
83 22G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
84 22G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1
|
||
|
1 Si 14.000000
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1
|
||
|
1 Si 2.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Si 0.000000 2.000000
|
||
|
Sum of Mulliken charges = 0.00000 2.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 Si 0.000000 2.000000
|
||
|
Electronic spatial extent (au): <R**2>= 32.2780
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -11.1567 YY= -16.1291 ZZ= -16.1291
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 3.3150 YY= -1.6575 ZZ= -1.6575
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 0.0000 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -17.7603 YYYY= -37.5135 ZZZZ= -37.5135 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -9.2103 XXZZ= -9.2103 YYZZ= -12.5045
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 0.000000000000D+00 E-N=-6.894101919743D+02 KE= 2.888515560190D+02
|
||
|
Symmetry AG KE= 2.137844368751D+02
|
||
|
Symmetry B1G KE= 2.677209327868D-37
|
||
|
Symmetry B2G KE= 2.677209327868D-37
|
||
|
Symmetry B3G KE=-8.353966574005D-54
|
||
|
Symmetry AU KE= 1.074453379575D-38
|
||
|
Symmetry B1U KE= 2.535487083463D+01
|
||
|
Symmetry B2U KE= 2.535487083463D+01
|
||
|
Symmetry B3U KE= 2.435737747471D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1G)--O -68.817067 92.245612
|
||
|
2 (A1G)--O -6.162056 13.263018
|
||
|
3 (T1U)--O -4.268587 12.178689
|
||
|
4 (T1U)--O -4.268587 12.208681
|
||
|
5 (T1U)--O -4.259843 12.208681
|
||
|
6 (A1G)--O -0.618406 1.383588
|
||
|
7 O -0.297241 0.937509
|
||
|
8 O -0.297241 0.937509
|
||
|
9 V -0.016602 0.489847
|
||
|
10 V 0.051470 0.154624
|
||
|
11 V 0.054202 0.092627
|
||
|
12 V 0.054202 0.092627
|
||
|
13 V 0.060810 0.269960
|
||
|
14 V 0.122455 0.146269
|
||
|
15 V 0.122455 0.146479
|
||
|
16 V 0.122532 0.146479
|
||
|
17 V 0.122532 0.148224
|
||
|
18 V 0.122545 0.148224
|
||
|
19 V 0.274106 0.592668
|
||
|
20 V 0.274106 0.592668
|
||
|
21 V 0.288395 0.771388
|
||
|
22 V 0.312904 0.790236
|
||
|
23 V 0.332669 0.360121
|
||
|
24 V 0.333349 0.356656
|
||
|
25 V 0.333349 0.356656
|
||
|
26 (A2U)--V 0.334714 0.354155
|
||
|
27 V 0.334714 0.354155
|
||
|
28 V 0.336150 0.354095
|
||
|
29 V 0.336150 0.354095
|
||
|
30 V 0.341429 0.545407
|
||
|
31 V 0.341429 0.545407
|
||
|
32 V 0.344698 0.547573
|
||
|
33 V 0.344698 0.549034
|
||
|
34 V 0.348402 0.549034
|
||
|
35 V 0.913267 1.430648
|
||
|
36 V 0.914114 1.429251
|
||
|
37 V 0.914114 1.429251
|
||
|
38 V 0.917120 1.424643
|
||
|
39 V 0.917120 1.424643
|
||
|
40 V 0.944495 1.109309
|
||
|
41 V 0.946170 1.103845
|
||
|
42 V 0.946170 1.103845
|
||
|
43 V 0.951127 1.097428
|
||
|
44 (A2U)--V 0.951127 1.097428
|
||
|
45 V 0.958889 1.097549
|
||
|
46 V 0.958889 1.097549
|
||
|
47 V 1.019311 1.086834
|
||
|
48 V 1.020602 1.086857
|
||
|
49 V 1.020602 1.086857
|
||
|
50 V 1.024494 1.086902
|
||
|
51 V 1.024494 1.086902
|
||
|
52 V 1.031050 1.086892
|
||
|
53 V 1.031050 1.086892
|
||
|
54 V 1.040406 1.086823
|
||
|
55 V 1.040406 1.086823
|
||
|
56 V 1.057375 3.140440
|
||
|
57 V 1.057375 3.038524
|
||
|
58 V 1.060848 3.038524
|
||
|
59 V 1.251580 3.771854
|
||
|
60 V 2.273597 3.561583
|
||
|
61 V 2.278972 3.561341
|
||
|
62 V 2.278972 3.561341
|
||
|
63 V 2.295644 3.560397
|
||
|
64 V 2.295644 3.560397
|
||
|
65 V 2.372457 3.017500
|
||
|
66 V 2.375013 3.017409
|
||
|
67 V 2.375013 3.017409
|
||
|
68 V 2.382718 3.017340
|
||
|
69 (A2U)--V 2.382718 3.017340
|
||
|
70 V 2.395665 3.017278
|
||
|
71 V 2.395665 3.017278
|
||
|
72 V 2.648713 3.020548
|
||
|
73 V 2.650620 3.020600
|
||
|
74 V 2.650620 3.020600
|
||
|
75 V 2.656356 3.020734
|
||
|
76 V 2.656356 3.020734
|
||
|
77 V 2.665965 3.020888
|
||
|
78 V 2.665965 3.020888
|
||
|
79 V 2.679526 3.020957
|
||
|
80 V 2.679526 3.020957
|
||
|
81 (T1U)--V 5.148913 7.569324
|
||
|
82 (T1U)--V 5.167305 7.558659
|
||
|
83 (T1U)--V 5.167305 7.558659
|
||
|
84 (A1G)--V 9.015611 17.359064
|
||
|
Total kinetic energy from orbitals= 2.907265740832D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 Si(29) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom -1.630794 0.815397 0.815397
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 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 -1.6308 173.001 61.731 57.707 1.0000 0.0000 0.0000
|
||
|
1 Si(29) Bbb 0.8154 -86.501 -30.866 -28.854 0.0000 1.0000 0.0000
|
||
|
Bcc 0.8154 -86.501 -30.866 -28.854 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Thu Apr 4 10:44:13 2019, MaxMem= 33554432 cpu: 0.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVQZ\Si1(3)\LOOS\04-Apr-2
|
||
|
019\0\\#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint\\G2\\0,3\Si\\Version=
|
||
|
ES64L-G09RevD.01\HF=-288.8541211\MP2=-288.9187432\MP3=-288.9318454\PUH
|
||
|
F=-288.8541211\PMP2-0=-288.9187432\MP4SDQ=-288.9342654\CCSD=-288.93472
|
||
|
05\CCSD(T)=-288.9377367\RMSD=1.810e-09\PG=OH [O(Si1)]\\@
|
||
|
|
||
|
|
||
|
IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE.
|
||
|
BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS)
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 53.2 seconds.
|
||
|
File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Thu Apr 4 10:44:13 2019.
|