6332 lines
420 KiB
Plaintext
6332 lines
420 KiB
Plaintext
Entering Gaussian System, Link 0=g09
|
|
Input=P2.inp
|
|
Output=P2.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-133312.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 133313.
|
|
|
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
|
Gaussian, Inc. All Rights Reserved.
|
|
|
|
This is part of the Gaussian(R) 09 program. It is based on
|
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
|
Carnegie Mellon University). Gaussian is a federally registered
|
|
trademark of Gaussian, Inc.
|
|
|
|
This software contains proprietary and confidential information,
|
|
including trade secrets, belonging to Gaussian, Inc.
|
|
|
|
This software is provided under written license and may be
|
|
used, copied, transmitted, or stored only in accord with that
|
|
written license.
|
|
|
|
The following legend is applicable only to US Government
|
|
contracts under FAR:
|
|
|
|
RESTRICTED RIGHTS LEGEND
|
|
|
|
Use, reproduction and disclosure by the US Government is
|
|
subject to restrictions as set forth in subparagraphs (a)
|
|
and (c) of the Commercial Computer Software - Restricted
|
|
Rights clause in FAR 52.227-19.
|
|
|
|
Gaussian, Inc.
|
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
|
|
|
|
|
---------------------------------------------------------------
|
|
Warning -- This program may not be used in any manner that
|
|
competes with the business of Gaussian, Inc. or will provide
|
|
assistance to any competitor of Gaussian, Inc. The licensee
|
|
of this program is prohibited from giving any competitor of
|
|
Gaussian, Inc. access to this program. By using this program,
|
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
|
business of creating and licensing software in the field of
|
|
computational chemistry and represents and warrants to the
|
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
|
it will not use this program in any manner prohibited above.
|
|
---------------------------------------------------------------
|
|
|
|
|
|
Cite this work as:
|
|
Gaussian 09, Revision D.01,
|
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
|
|
|
******************************************
|
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
|
5-Apr-2019
|
|
******************************************
|
|
%nproc=24
|
|
Will use up to 24 processors via shared memory.
|
|
%mem=100GB
|
|
-----------------------------------------
|
|
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
|
|
-----------------------------------------
|
|
1/38=1/1;
|
|
2/12=2,17=6,18=5,40=1/2;
|
|
3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
|
4//1;
|
|
5/5=2,38=5/2;
|
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
|
9/5=7,14=2/13;
|
|
6/7=3/1;
|
|
99/5=1,9=1/99;
|
|
Leave Link 1 at Fri Apr 5 09:05:42 2019, MaxMem= 13421772800 cpu: 1.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
|
G2
|
|
--
|
|
Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 1
|
|
P
|
|
P 1 PP
|
|
Variables:
|
|
PP 1.89532
|
|
|
|
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
|
|
NMic= 0 NMicF= 0.
|
|
Isotopes and Nuclear Properties:
|
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
|
in nuclear magnetons)
|
|
|
|
Atom 1 2
|
|
IAtWgt= 31 31
|
|
AtmWgt= 30.9737634 30.9737634
|
|
NucSpn= 1 1
|
|
AtZEff= 0.0000000 0.0000000
|
|
NQMom= 0.0000000 0.0000000
|
|
NMagM= 1.1316000 1.1316000
|
|
AtZNuc= 15.0000000 15.0000000
|
|
Leave Link 101 at Fri Apr 5 09:05:42 2019, MaxMem= 13421772800 cpu: 1.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
|
Input orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 15 0 0.000000 0.000000 0.000000
|
|
2 15 0 0.000000 0.000000 1.895316
|
|
---------------------------------------------------------------------
|
|
Stoichiometry P2
|
|
Framework group D*H[C*(P.P)]
|
|
Deg. of freedom 1
|
|
Full point group D*H NOp 8
|
|
Largest Abelian subgroup D2H NOp 8
|
|
Largest concise Abelian subgroup C2 NOp 2
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 15 0 0.000000 0.000000 0.947658
|
|
2 15 0 0.000000 0.000000 -0.947658
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 0.0000000 9.0842665 9.0842665
|
|
Leave Link 202 at Fri Apr 5 09:05:42 2019, MaxMem= 13421772800 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: Aug-CC-pVTZ (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 24 primitive shells out of 128 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 1.790814276611
|
|
0.3124000000D+06 0.5764091004D-04
|
|
0.4680000000D+05 0.4478410293D-03
|
|
0.1065000000D+05 0.2346978532D-02
|
|
0.3018000000D+04 0.9772573146D-02
|
|
0.9868000000D+03 0.3411096726D-01
|
|
0.3574000000D+03 0.1000955474D+00
|
|
0.1396000000D+03 0.2340950740D+00
|
|
0.5763000000D+02 0.3818858240D+00
|
|
0.2460000000D+02 0.3174111914D+00
|
|
0.1012000000D+02 0.7089576183D-01
|
|
0.1805000000D+01 0.4038263680D-02
|
|
Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 1.790814276611
|
|
0.3018000000D+04 -0.1081317431D-04
|
|
0.9868000000D+03 -0.2023738393D-03
|
|
0.3574000000D+03 -0.1662574110D-02
|
|
0.1396000000D+03 -0.1076395590D-01
|
|
0.5763000000D+02 -0.4608972279D-01
|
|
0.2460000000D+02 -0.1034635888D+00
|
|
0.1012000000D+02 0.5591776592D-01
|
|
0.4283000000D+01 0.5310306353D+00
|
|
0.1805000000D+01 0.5202543715D+00
|
|
Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 1.790814276611
|
|
0.3018000000D+04 -0.1892550663D-05
|
|
0.9868000000D+03 0.5428187278D-05
|
|
0.1396000000D+03 0.2660144015D-03
|
|
0.5763000000D+02 0.9877977341D-03
|
|
0.2460000000D+02 0.4720659090D-02
|
|
0.1012000000D+02 -0.3298171869D-02
|
|
0.4283000000D+01 -0.7260629942D-01
|
|
0.1805000000D+01 -0.3366220404D+00
|
|
0.2782000000D+00 0.1153296401D+01
|
|
Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.790814276611
|
|
0.6158000000D+00 0.1000000000D+01
|
|
Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.790814276611
|
|
0.1055000000D+00 0.1000000000D+01
|
|
Atom P1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.790814276611
|
|
0.4090000000D-01 0.1000000000D+01
|
|
Atom P1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 1.790814276611
|
|
0.5049000000D+03 0.2432259834D-02
|
|
0.1194000000D+03 0.1929407536D-01
|
|
0.3796000000D+02 0.8841910987D-01
|
|
0.1395000000D+02 0.2545303458D+00
|
|
0.5457000000D+01 0.4398877607D+00
|
|
0.2177000000D+01 0.3832874854D+00
|
|
Atom P1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 1.790814276611
|
|
0.1194000000D+03 -0.9580976701D-04
|
|
0.3796000000D+02 -0.7898985479D-03
|
|
0.1395000000D+02 -0.6425118319D-02
|
|
0.5457000000D+01 -0.1491216401D-01
|
|
0.2177000000D+01 -0.3173538774D-01
|
|
0.2877000000D+00 0.1011555363D+01
|
|
Atom P1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.790814276611
|
|
0.8010000000D+00 0.1000000000D+01
|
|
Atom P1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.790814276611
|
|
0.9714000000D-01 0.1000000000D+01
|
|
Atom P1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.790814276611
|
|
0.3070000000D-01 0.1000000000D+01
|
|
Atom P1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.790814276611
|
|
0.2160000000D+00 0.1000000000D+01
|
|
Atom P1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.790814276611
|
|
0.6520000000D+00 0.1000000000D+01
|
|
Atom P1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.790814276611
|
|
0.7750000000D-01 0.1000000000D+01
|
|
Atom P1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 1.790814276611
|
|
0.4520000000D+00 0.1000000000D+01
|
|
Atom P1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 1.790814276611
|
|
0.1650000000D+00 0.1000000000D+01
|
|
Atom P2 Shell 17 S 11 bf 51 - 51 0.000000000000 0.000000000000 -1.790814276611
|
|
0.3124000000D+06 0.5764091004D-04
|
|
0.4680000000D+05 0.4478410293D-03
|
|
0.1065000000D+05 0.2346978532D-02
|
|
0.3018000000D+04 0.9772573146D-02
|
|
0.9868000000D+03 0.3411096726D-01
|
|
0.3574000000D+03 0.1000955474D+00
|
|
0.1396000000D+03 0.2340950740D+00
|
|
0.5763000000D+02 0.3818858240D+00
|
|
0.2460000000D+02 0.3174111914D+00
|
|
0.1012000000D+02 0.7089576183D-01
|
|
0.1805000000D+01 0.4038263680D-02
|
|
Atom P2 Shell 18 S 9 bf 52 - 52 0.000000000000 0.000000000000 -1.790814276611
|
|
0.3018000000D+04 -0.1081317431D-04
|
|
0.9868000000D+03 -0.2023738393D-03
|
|
0.3574000000D+03 -0.1662574110D-02
|
|
0.1396000000D+03 -0.1076395590D-01
|
|
0.5763000000D+02 -0.4608972279D-01
|
|
0.2460000000D+02 -0.1034635888D+00
|
|
0.1012000000D+02 0.5591776592D-01
|
|
0.4283000000D+01 0.5310306353D+00
|
|
0.1805000000D+01 0.5202543715D+00
|
|
Atom P2 Shell 19 S 9 bf 53 - 53 0.000000000000 0.000000000000 -1.790814276611
|
|
0.3018000000D+04 -0.1892550663D-05
|
|
0.9868000000D+03 0.5428187278D-05
|
|
0.1396000000D+03 0.2660144015D-03
|
|
0.5763000000D+02 0.9877977341D-03
|
|
0.2460000000D+02 0.4720659090D-02
|
|
0.1012000000D+02 -0.3298171869D-02
|
|
0.4283000000D+01 -0.7260629942D-01
|
|
0.1805000000D+01 -0.3366220404D+00
|
|
0.2782000000D+00 0.1153296401D+01
|
|
Atom P2 Shell 20 S 1 bf 54 - 54 0.000000000000 0.000000000000 -1.790814276611
|
|
0.6158000000D+00 0.1000000000D+01
|
|
Atom P2 Shell 21 S 1 bf 55 - 55 0.000000000000 0.000000000000 -1.790814276611
|
|
0.1055000000D+00 0.1000000000D+01
|
|
Atom P2 Shell 22 S 1 bf 56 - 56 0.000000000000 0.000000000000 -1.790814276611
|
|
0.4090000000D-01 0.1000000000D+01
|
|
Atom P2 Shell 23 P 6 bf 57 - 59 0.000000000000 0.000000000000 -1.790814276611
|
|
0.5049000000D+03 0.2432259834D-02
|
|
0.1194000000D+03 0.1929407536D-01
|
|
0.3796000000D+02 0.8841910987D-01
|
|
0.1395000000D+02 0.2545303458D+00
|
|
0.5457000000D+01 0.4398877607D+00
|
|
0.2177000000D+01 0.3832874854D+00
|
|
Atom P2 Shell 24 P 6 bf 60 - 62 0.000000000000 0.000000000000 -1.790814276611
|
|
0.1194000000D+03 -0.9580976701D-04
|
|
0.3796000000D+02 -0.7898985479D-03
|
|
0.1395000000D+02 -0.6425118319D-02
|
|
0.5457000000D+01 -0.1491216401D-01
|
|
0.2177000000D+01 -0.3173538774D-01
|
|
0.2877000000D+00 0.1011555363D+01
|
|
Atom P2 Shell 25 P 1 bf 63 - 65 0.000000000000 0.000000000000 -1.790814276611
|
|
0.8010000000D+00 0.1000000000D+01
|
|
Atom P2 Shell 26 P 1 bf 66 - 68 0.000000000000 0.000000000000 -1.790814276611
|
|
0.9714000000D-01 0.1000000000D+01
|
|
Atom P2 Shell 27 P 1 bf 69 - 71 0.000000000000 0.000000000000 -1.790814276611
|
|
0.3070000000D-01 0.1000000000D+01
|
|
Atom P2 Shell 28 D 1 bf 72 - 76 0.000000000000 0.000000000000 -1.790814276611
|
|
0.2160000000D+00 0.1000000000D+01
|
|
Atom P2 Shell 29 D 1 bf 77 - 81 0.000000000000 0.000000000000 -1.790814276611
|
|
0.6520000000D+00 0.1000000000D+01
|
|
Atom P2 Shell 30 D 1 bf 82 - 86 0.000000000000 0.000000000000 -1.790814276611
|
|
0.7750000000D-01 0.1000000000D+01
|
|
Atom P2 Shell 31 F 1 bf 87 - 93 0.000000000000 0.000000000000 -1.790814276611
|
|
0.4520000000D+00 0.1000000000D+01
|
|
Atom P2 Shell 32 F 1 bf 94 - 100 0.000000000000 0.000000000000 -1.790814276611
|
|
0.1650000000D+00 0.1000000000D+01
|
|
There are 26 symmetry adapted cartesian basis functions of AG symmetry.
|
|
There are 5 symmetry adapted cartesian basis functions of B1G symmetry.
|
|
There are 14 symmetry adapted cartesian basis functions of B2G symmetry.
|
|
There are 14 symmetry adapted cartesian basis functions of B3G symmetry.
|
|
There are 5 symmetry adapted cartesian basis functions of AU symmetry.
|
|
There are 26 symmetry adapted cartesian basis functions of B1U symmetry.
|
|
There are 14 symmetry adapted cartesian basis functions of B2U symmetry.
|
|
There are 14 symmetry adapted cartesian basis functions of B3U symmetry.
|
|
There are 21 symmetry adapted basis functions of AG symmetry.
|
|
There are 5 symmetry adapted basis functions of B1G symmetry.
|
|
There are 12 symmetry adapted basis functions of B2G symmetry.
|
|
There are 12 symmetry adapted basis functions of B3G symmetry.
|
|
There are 5 symmetry adapted basis functions of AU symmetry.
|
|
There are 21 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.
|
|
100 basis functions, 230 primitive gaussians, 118 cartesian basis functions
|
|
15 alpha electrons 15 beta electrons
|
|
nuclear repulsion energy 62.8205847303 Hartrees.
|
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
|
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Fri Apr 5 09:05:42 2019, MaxMem= 13421772800 cpu: 1.1
|
|
(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.
|
|
One-electron integral symmetry used in STVInt
|
|
NBasis= 100 RedAO= T EigKep= 2.16D-04 NBF= 21 5 12 12 5 21 12 12
|
|
NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 12 12 5 21 12 12
|
|
Leave Link 302 at Fri Apr 5 09:05:42 2019, MaxMem= 13421772800 cpu: 4.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Fri Apr 5 09:05:42 2019, MaxMem= 13421772800 cpu: 0.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 3.07D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -680.815743906120
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
|
|
(PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG)
|
|
Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (DLTG)
|
|
(DLTG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG)
|
|
(DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG)
|
|
(DLTG) (SGG) (PIU) (PIU) (SGG) (PHIU) (PHIU) (DLTU)
|
|
(DLTU) (SGU) (PIG) (PIG) (SGG) (PIG) (PIG) (DLTG)
|
|
(DLTG) (PHIG) (PHIG) (SGU) (PIU) (PIU) (DLTU)
|
|
(DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU)
|
|
(DLTG) (DLTG) (SGG) (DLTU) (DLTU) (DLTG) (DLTG)
|
|
(SGU) (PHIU) (PHIU) (PIG) (PIG) (PIU) (PIU) (PHIG)
|
|
(PHIG) (SGG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG)
|
|
(SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU)
|
|
The electronic state of the initial guess is 1-SGG.
|
|
Leave Link 401 at Fri Apr 5 09:05:42 2019, MaxMem= 13421772800 cpu: 5.0
|
|
(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=14858675.
|
|
IVT= 64350 IEndB= 64350 NGot= 13421772800 MDV= 13418419357
|
|
LenX= 13418419357 LenY= 13418404992
|
|
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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -681.433751402141
|
|
DIIS: error= 4.58D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -681.433751402141 IErMin= 1 ErrMin= 4.58D-02
|
|
ErrMax= 4.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-01 BMatP= 1.83D-01
|
|
IDIUse=3 WtCom= 5.42D-01 WtEn= 4.58D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.382 Goal= None Shift= 0.000
|
|
GapD= 0.382 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=3.13D-03 MaxDP=6.86D-02 OVMax= 7.21D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -681.462321624734 Delta-E= -0.028570222593 Rises=F Damp=T
|
|
DIIS: error= 2.21D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -681.462321624734 IErMin= 2 ErrMin= 2.21D-02
|
|
ErrMax= 2.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-02 BMatP= 1.83D-01
|
|
IDIUse=3 WtCom= 7.79D-01 WtEn= 2.21D-01
|
|
Coeff-Com: -0.938D+00 0.194D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.731D+00 0.173D+01
|
|
Gap= 0.388 Goal= None Shift= 0.000
|
|
RMSDP=1.59D-03 MaxDP=3.33D-02 DE=-2.86D-02 OVMax= 2.15D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -681.490501816236 Delta-E= -0.028180191502 Rises=F Damp=F
|
|
DIIS: error= 2.22D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -681.490501816236 IErMin= 3 ErrMin= 2.22D-03
|
|
ErrMax= 2.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-05 BMatP= 4.45D-02
|
|
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.22D-02
|
|
Coeff-Com: -0.534D-01 0.968D-01 0.957D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.522D-01 0.946D-01 0.958D+00
|
|
Gap= 0.385 Goal= None Shift= 0.000
|
|
RMSDP=1.76D-04 MaxDP=2.63D-03 DE=-2.82D-02 OVMax= 6.64D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -681.490681794671 Delta-E= -0.000179978434 Rises=F Damp=F
|
|
DIIS: error= 5.20D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -681.490681794671 IErMin= 4 ErrMin= 5.20D-04
|
|
ErrMax= 5.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-06 BMatP= 9.78D-05
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.20D-03
|
|
Coeff-Com: 0.381D-01-0.806D-01-0.636D-01 0.111D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.379D-01-0.801D-01-0.632D-01 0.111D+01
|
|
Gap= 0.386 Goal= None Shift= 0.000
|
|
RMSDP=4.56D-05 MaxDP=7.44D-04 DE=-1.80D-04 OVMax= 2.23D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -681.490707701769 Delta-E= -0.000025907098 Rises=F Damp=F
|
|
DIIS: error= 1.51D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -681.490707701769 IErMin= 5 ErrMin= 1.51D-04
|
|
ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-07 BMatP= 9.22D-06
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
|
|
Coeff-Com: -0.284D-02 0.795D-02-0.486D-01-0.250D+00 0.129D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.283D-02 0.794D-02-0.485D-01-0.250D+00 0.129D+01
|
|
Gap= 0.386 Goal= None Shift= 0.000
|
|
RMSDP=1.64D-05 MaxDP=2.72D-04 DE=-2.59D-05 OVMax= 9.93D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -681.490710182095 Delta-E= -0.000002480326 Rises=F Damp=F
|
|
DIIS: error= 3.14D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -681.490710182095 IErMin= 6 ErrMin= 3.14D-05
|
|
ErrMax= 3.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 6.63D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.209D-03-0.205D-05 0.138D-01 0.186D-01-0.248D+00 0.122D+01
|
|
Coeff: -0.209D-03-0.205D-05 0.138D-01 0.186D-01-0.248D+00 0.122D+01
|
|
Gap= 0.386 Goal= None Shift= 0.000
|
|
RMSDP=1.80D-06 MaxDP=1.85D-05 DE=-2.48D-06 OVMax= 1.72D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -681.490710239461 Delta-E= -0.000000057366 Rises=F Damp=F
|
|
DIIS: error= 8.72D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -681.490710239461 IErMin= 7 ErrMin= 8.72D-06
|
|
ErrMax= 8.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-10 BMatP= 1.47D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.271D-03-0.529D-03-0.213D-02 0.932D-02 0.372D-02-0.396D+00
|
|
Coeff-Com: 0.139D+01
|
|
Coeff: 0.271D-03-0.529D-03-0.213D-02 0.932D-02 0.372D-02-0.396D+00
|
|
Coeff: 0.139D+01
|
|
Gap= 0.386 Goal= None Shift= 0.000
|
|
RMSDP=5.86D-07 MaxDP=7.74D-06 DE=-5.74D-08 OVMax= 5.75D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -681.490710243324 Delta-E= -0.000000003863 Rises=F Damp=F
|
|
DIIS: error= 3.72D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -681.490710243324 IErMin= 8 ErrMin= 3.72D-07
|
|
ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-12 BMatP= 9.16D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.633D-04 0.125D-03 0.403D-03-0.216D-02 0.534D-03 0.865D-01
|
|
Coeff-Com: -0.342D+00 0.126D+01
|
|
Coeff: -0.633D-04 0.125D-03 0.403D-03-0.216D-02 0.534D-03 0.865D-01
|
|
Coeff: -0.342D+00 0.126D+01
|
|
Gap= 0.386 Goal= None Shift= 0.000
|
|
RMSDP=9.08D-08 MaxDP=2.57D-06 DE=-3.86D-09 OVMax= 2.83D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -681.490710243339 Delta-E= -0.000000000015 Rises=F Damp=F
|
|
DIIS: error= 5.36D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -681.490710243339 IErMin= 9 ErrMin= 5.36D-08
|
|
ErrMax= 5.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 4.86D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.137D-04-0.268D-04-0.889D-04 0.483D-03-0.149D-03-0.195D-01
|
|
Coeff-Com: 0.808D-01-0.380D+00 0.132D+01
|
|
Coeff: 0.137D-04-0.268D-04-0.889D-04 0.483D-03-0.149D-03-0.195D-01
|
|
Coeff: 0.808D-01-0.380D+00 0.132D+01
|
|
Gap= 0.386 Goal= None Shift= 0.000
|
|
RMSDP=1.12D-08 MaxDP=1.52D-07 DE=-1.52D-11 OVMax= 4.32D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -681.490710243342 Delta-E= -0.000000000003 Rises=F Damp=F
|
|
DIIS: error= 7.01D-09 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -681.490710243342 IErMin=10 ErrMin= 7.01D-09
|
|
ErrMax= 7.01D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-15 BMatP= 1.04D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.271D-05 0.535D-05 0.127D-04-0.819D-04 0.502D-04 0.314D-02
|
|
Coeff-Com: -0.138D-01 0.716D-01-0.325D+00 0.126D+01
|
|
Coeff: -0.271D-05 0.535D-05 0.127D-04-0.819D-04 0.502D-04 0.314D-02
|
|
Coeff: -0.138D-01 0.716D-01-0.325D+00 0.126D+01
|
|
Gap= 0.386 Goal= None Shift= 0.000
|
|
RMSDP=2.08D-09 MaxDP=4.56D-08 DE=-3.07D-12 OVMax= 4.92D-08
|
|
|
|
SCF Done: E(ROHF) = -681.490710243 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.21D-08 -V/T= 2.0002
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 6.813546908963D+02 PE=-1.749745320151D+03 EE= 3.240793342816D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 09:05:43 2019, MaxMem= 13421772800 cpu: 24.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 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>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 3.07D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 5.43D-04
|
|
Largest core mixing into a valence orbital is 2.25D-04
|
|
Largest valence mixing into a core orbital is 5.43D-04
|
|
Largest core mixing into a valence orbital is 2.25D-04
|
|
Range of M.O.s used for correlation: 11 100
|
|
NBasis= 100 NAE= 15 NBE= 15 NFC= 10 NFV= 0
|
|
NROrb= 90 NOA= 5 NOB= 5 NVA= 85 NVB= 85
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.24837253D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.24837253D+02
|
|
|
|
Singles contribution to E2= -0.3645254092D-16
|
|
Leave Link 801 at Fri Apr 5 09:05:44 2019, MaxMem= 13421772800 cpu: 10.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 5 LenV= 13421307586
|
|
LASXX= 222501 LTotXX= 222501 LenRXX= 455049
|
|
LTotAB= 232548 MaxLAS= 1728000 LenRXY= 0
|
|
NonZer= 677550 LenScr= 1441792 LnRSAI= 1728000
|
|
LnScr1= 2949120 LExtra= 0 Total= 6573961
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 5 LenV= 13421307586
|
|
LASXX= 222501 LTotXX= 222501 LenRXX= 429401
|
|
LTotAB= 206900 MaxLAS= 1728000 LenRXY= 0
|
|
NonZer= 651902 LenScr= 1441792 LnRSAI= 1728000
|
|
LnScr1= 2949120 LExtra= 0 Total= 6548313
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(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 = 0.2239197666D-01 E2= -0.3434445146D-01
|
|
alpha-beta T2 = 0.1287598873D+00 E2= -0.2150250098D+00
|
|
beta-beta T2 = 0.2239197666D-01 E2= -0.3434445146D-01
|
|
ANorm= 0.1083302285D+01
|
|
E2 = -0.2837139127D+00 EUMP2 = -0.68177442415609D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.68149071024D+03 E(PMP2)= -0.68177442416D+03
|
|
Leave Link 804 at Fri Apr 5 09:05:45 2019, MaxMem= 13421772800 cpu: 21.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 10 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=14711009.
|
|
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= 5050 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= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
MP4(R+Q)= 0.31437904D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.6036697D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2695003176
|
|
E3= -0.16474676D-01 EROMP3= -0.68179089883D+03
|
|
E4(SDQ)= 0.84677572D-03 ROMP4(SDQ)= -0.68179005206D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.26875068 E(Corr)= -681.75946093
|
|
NORM(A)= 0.10735770D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 4.4941209D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2785174938
|
|
DE(Corr)= -0.28588944 E(CORR)= -681.77659968 Delta=-1.71D-02
|
|
NORM(A)= 0.10786626D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.5831335D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2868386466
|
|
DE(Corr)= -0.29182327 E(CORR)= -681.78253351 Delta=-5.93D-03
|
|
NORM(A)= 0.10849879D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.0383397D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2974916034
|
|
DE(Corr)= -0.29307761 E(CORR)= -681.78378786 Delta=-1.25D-03
|
|
NORM(A)= 0.10961651D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.7813296D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2985257644
|
|
DE(Corr)= -0.29850254 E(CORR)= -681.78921279 Delta=-5.42D-03
|
|
NORM(A)= 0.10977732D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.2707500D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2992319273
|
|
DE(Corr)= -0.29887996 E(CORR)= -681.78959020 Delta=-3.77D-04
|
|
NORM(A)= 0.10987029D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.5857857D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2992174896
|
|
DE(Corr)= -0.29922052 E(CORR)= -681.78993077 Delta=-3.41D-04
|
|
NORM(A)= 0.10987112D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 5.8816000D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2992222874
|
|
DE(Corr)= -0.29922199 E(CORR)= -681.78993224 Delta=-1.47D-06
|
|
NORM(A)= 0.10987103D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.8088440D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2992203852
|
|
DE(Corr)= -0.29922013 E(CORR)= -681.78993038 Delta= 1.86D-06
|
|
NORM(A)= 0.10987100D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 6.4443415D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2992214270
|
|
DE(Corr)= -0.29922126 E(CORR)= -681.78993150 Delta=-1.12D-06
|
|
NORM(A)= 0.10987101D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.9295590D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2992213245
|
|
DE(Corr)= -0.29922120 E(CORR)= -681.78993144 Delta= 5.73D-08
|
|
NORM(A)= 0.10987102D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 5.3795577D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2992213599
|
|
DE(Corr)= -0.29922134 E(CORR)= -681.78993158 Delta=-1.40D-07
|
|
NORM(A)= 0.10987102D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.3619292D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2992213605
|
|
DE(Corr)= -0.29922134 E(CORR)= -681.78993159 Delta=-3.42D-09
|
|
NORM(A)= 0.10987103D+01
|
|
CI/CC converged in 13 iterations to DelEn=-3.42D-09 Conv= 1.00D-07 ErrA1= 2.36D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 14 14 17 17 -0.101098D+00
|
|
ABAB 15 15 16 16 -0.101098D+00
|
|
Largest amplitude= 1.01D-01
|
|
Time for triples= 13741.17 seconds.
|
|
T4(CCSD)= -0.22894633D-01
|
|
T5(CCSD)= 0.56479523D-03
|
|
CCSD(T)= -0.68181226142D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 09:16:04 2019, MaxMem= 13421772800 cpu: 14273.4
|
|
(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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
(PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
|
|
Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG)
|
|
(PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG)
|
|
(DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG)
|
|
(DLTG) (DLTG) (SGG) (PIU) (PIU) (SGU) (PHIU) (PHIU)
|
|
(PIG) (PIG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (DLTG)
|
|
(DLTG) (PHIG) (PHIG) (SGU) (PIU) (PIU) (DLTU)
|
|
(DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU)
|
|
(DLTG) (DLTG) (SGG) (DLTU) (DLTU) (DLTG) (DLTG)
|
|
(SGU) (PHIU) (PHIU) (PIG) (PIG) (PHIG) (PHIG)
|
|
(PIU) (PIU) (SGG) (DLTU) (DLTU) (PIG) (PIG) (PIU)
|
|
(PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU)
|
|
The electronic state is 1-SGG.
|
|
Alpha occ. eigenvalues -- -79.97718 -79.97717 -7.51948 -7.51879 -5.41142
|
|
Alpha occ. eigenvalues -- -5.41035 -5.41035 -5.41009 -5.41009 -5.40911
|
|
Alpha occ. eigenvalues -- -0.90216 -0.60809 -0.40863 -0.37154 -0.37154
|
|
Alpha virt. eigenvalues -- 0.01455 0.01455 0.04865 0.07852 0.08379
|
|
Alpha virt. eigenvalues -- 0.08379 0.09535 0.11102 0.11102 0.16762
|
|
Alpha virt. eigenvalues -- 0.18317 0.18317 0.22614 0.25414 0.25414
|
|
Alpha virt. eigenvalues -- 0.25834 0.27720 0.27720 0.31853 0.31853
|
|
Alpha virt. eigenvalues -- 0.36298 0.46196 0.46196 0.51970 0.53634
|
|
Alpha virt. eigenvalues -- 0.53634 0.55421 0.56807 0.56807 0.59507
|
|
Alpha virt. eigenvalues -- 0.60398 0.60398 0.63392 0.63392 0.64987
|
|
Alpha virt. eigenvalues -- 0.64987 0.67503 0.71064 0.71064 0.71372
|
|
Alpha virt. eigenvalues -- 0.71372 0.74132 0.74132 0.80440 0.91742
|
|
Alpha virt. eigenvalues -- 0.91742 0.92962 0.92962 1.04901 1.15845
|
|
Alpha virt. eigenvalues -- 1.15845 1.28823 1.36270 1.59445 1.59445
|
|
Alpha virt. eigenvalues -- 1.64214 1.64214 1.68156 1.72240 1.72240
|
|
Alpha virt. eigenvalues -- 1.76223 1.76223 1.81378 1.83655 1.83655
|
|
Alpha virt. eigenvalues -- 1.87803 1.87803 1.93528 1.93528 1.95767
|
|
Alpha virt. eigenvalues -- 1.95767 2.04355 2.14154 2.14154 2.29673
|
|
Alpha virt. eigenvalues -- 2.29673 2.32732 2.32732 2.38697 2.72747
|
|
Alpha virt. eigenvalues -- 2.72747 2.93565 3.32682 4.36530 5.02431
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
|
Eigenvalues -- -79.97718 -79.97717 -7.51948 -7.51879 -5.41142
|
|
1 1 P 1S 0.70783 0.70783 -0.19270 -0.19277 -0.00035
|
|
2 2S -0.00233 -0.00231 0.70251 0.70264 0.00143
|
|
3 3S 0.00037 0.00043 -0.00696 -0.00752 -0.00130
|
|
4 4S -0.00063 -0.00068 0.04336 0.04371 -0.00060
|
|
5 5S -0.00010 -0.00001 0.00229 0.00572 0.00151
|
|
6 6S 0.00000 0.00018 -0.00019 -0.00014 -0.00067
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00004 -0.00004 -0.00033 -0.00026 0.67938
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ -0.00005 -0.00016 0.00012 0.00066 -0.00184
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00004 0.00005 -0.00035 -0.00031 0.05418
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00009 -0.00009 -0.00096 -0.00212 0.00146
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00002 -0.00003 -0.00003 0.00005 0.00015
|
|
22 12D 0 -0.00002 0.00009 0.00074 0.00019 0.00039
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00001 -0.00020 -0.00033 -0.00067
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00005 0.00001 0.00037 0.00039 -0.00069
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00001 -0.00001 -0.00015 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00003 -0.00002 -0.00029 0.00002 -0.00002
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.70783 -0.70783 -0.19270 0.19277 -0.00035
|
|
52 2S -0.00233 0.00231 0.70251 -0.70264 0.00143
|
|
53 3S 0.00037 -0.00043 -0.00696 0.00752 -0.00130
|
|
54 4S -0.00063 0.00068 0.04336 -0.04371 -0.00060
|
|
55 5S -0.00010 0.00001 0.00229 -0.00572 0.00151
|
|
56 6S 0.00000 -0.00018 -0.00019 0.00014 -0.00067
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00004 -0.00004 0.00033 -0.00026 -0.67938
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00005 -0.00016 -0.00012 0.00066 0.00184
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ -0.00004 0.00005 0.00035 -0.00031 -0.05418
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ -0.00009 -0.00009 0.00096 -0.00212 -0.00146
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ -0.00002 -0.00003 0.00003 0.00005 -0.00015
|
|
72 12D 0 -0.00002 -0.00009 0.00074 -0.00019 0.00039
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 -0.00001 -0.00020 0.00033 -0.00067
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00005 -0.00001 0.00037 -0.00039 -0.00069
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00001 -0.00001 0.00015 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.00003 -0.00002 0.00029 0.00002 0.00002
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O
|
|
Eigenvalues -- -5.41035 -5.41035 -5.41009 -5.41009 -5.40911
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00058
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00029
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.00091
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.01076
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00059
|
|
7 7PX 0.67919 0.00000 0.67920 0.00000 0.00000
|
|
8 7PY 0.00000 0.67919 0.00000 0.67920 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.68014
|
|
10 8PX -0.00328 0.00000 -0.00446 0.00000 0.00000
|
|
11 8PY 0.00000 -0.00328 0.00000 -0.00446 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00549
|
|
13 9PX 0.05528 0.00000 0.05560 0.00000 0.00000
|
|
14 9PY 0.00000 0.05528 0.00000 0.05560 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.05400
|
|
16 10PX 0.00153 0.00000 0.00165 0.00000 0.00000
|
|
17 10PY 0.00000 0.00153 0.00000 0.00165 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00477
|
|
19 11PX -0.00038 0.00000 -0.00011 0.00000 0.00000
|
|
20 11PY 0.00000 -0.00038 0.00000 -0.00011 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00242
|
|
23 12D+1 -0.00008 0.00000 0.00172 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.00008 0.00000 0.00172 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.00010
|
|
28 13D+1 0.00002 0.00000 0.00002 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00002 0.00000 0.00002 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00091
|
|
33 14D+1 -0.00007 0.00000 -0.00060 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.00007 0.00000 -0.00060 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
38 15F+1 0.00001 0.00000 -0.00038 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00001 0.00000 -0.00038 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00056
|
|
45 16F+1 0.00035 0.00000 -0.00053 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00035 0.00000 -0.00053 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
52 2S 0.00000 0.00000 0.00000 0.00000 -0.00058
|
|
53 3S 0.00000 0.00000 0.00000 0.00000 -0.00029
|
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00091
|
|
55 5S 0.00000 0.00000 0.00000 0.00000 -0.01076
|
|
56 6S 0.00000 0.00000 0.00000 0.00000 -0.00059
|
|
57 7PX 0.67919 0.00000 -0.67920 0.00000 0.00000
|
|
58 7PY 0.00000 0.67919 0.00000 -0.67920 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.68014
|
|
60 8PX -0.00328 0.00000 0.00446 0.00000 0.00000
|
|
61 8PY 0.00000 -0.00328 0.00000 0.00446 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00549
|
|
63 9PX 0.05528 0.00000 -0.05560 0.00000 0.00000
|
|
64 9PY 0.00000 0.05528 0.00000 -0.05560 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.00000 0.05400
|
|
66 10PX 0.00153 0.00000 -0.00165 0.00000 0.00000
|
|
67 10PY 0.00000 0.00153 0.00000 -0.00165 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00477
|
|
69 11PX -0.00038 0.00000 0.00011 0.00000 0.00000
|
|
70 11PY 0.00000 -0.00038 0.00000 0.00011 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00242
|
|
73 12D+1 0.00008 0.00000 0.00172 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00008 0.00000 0.00172 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
78 13D+1 -0.00002 0.00000 0.00002 0.00000 0.00000
|
|
79 13D-1 0.00000 -0.00002 0.00000 0.00002 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00091
|
|
83 14D+1 0.00007 0.00000 -0.00060 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00007 0.00000 -0.00060 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
88 15F+1 0.00001 0.00000 0.00038 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00001 0.00000 0.00038 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00056
|
|
95 16F+1 0.00035 0.00000 0.00053 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00035 0.00000 0.00053 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O
|
|
Eigenvalues -- -0.90216 -0.60809 -0.40863 -0.37154 -0.37154
|
|
1 1 P 1S 0.05049 0.05053 0.01338 0.00000 0.00000
|
|
2 2S -0.19346 -0.19355 -0.05457 0.00000 0.00000
|
|
3 3S 0.38995 0.41696 0.11118 0.00000 0.00000
|
|
4 4S 0.04070 0.05410 0.01469 0.00000 0.00000
|
|
5 5S 0.18160 0.28291 0.20487 0.00000 0.00000
|
|
6 6S -0.00519 -0.04136 0.03796 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.14979 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.14979
|
|
9 7PZ 0.06716 -0.06342 -0.17551 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.34209 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.34209
|
|
12 8PZ -0.11226 0.14633 0.38690 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.09412 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.09412
|
|
15 9PZ -0.03545 0.04200 0.11742 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.23327 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.23327
|
|
18 10PZ -0.01136 0.08344 0.18912 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.01329 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.01329
|
|
21 11PZ 0.00549 0.01176 0.00349 0.00000 0.00000
|
|
22 12D 0 0.01869 -0.00804 -0.01389 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.04761 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.04761
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.02978 -0.00911 -0.03410 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.03789 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.03789
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00726 -0.00319 0.00173 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.01277 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.01277
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00881 0.00050 0.00628 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.01221 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.01221
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00386 0.00072 -0.00665 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00202 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00202
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.05049 -0.05053 0.01338 0.00000 0.00000
|
|
52 2S -0.19346 0.19355 -0.05457 0.00000 0.00000
|
|
53 3S 0.38995 -0.41696 0.11118 0.00000 0.00000
|
|
54 4S 0.04070 -0.05410 0.01469 0.00000 0.00000
|
|
55 5S 0.18160 -0.28291 0.20487 0.00000 0.00000
|
|
56 6S -0.00519 0.04136 0.03796 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 -0.14979 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 -0.14979
|
|
59 7PZ -0.06716 -0.06342 0.17551 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.34209 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.34209
|
|
62 8PZ 0.11226 0.14633 -0.38690 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.09412 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.09412
|
|
65 9PZ 0.03545 0.04200 -0.11742 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.23327 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.23327
|
|
68 10PZ 0.01136 0.08344 -0.18912 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.01329 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.01329
|
|
71 11PZ -0.00549 0.01176 -0.00349 0.00000 0.00000
|
|
72 12D 0 0.01869 0.00804 -0.01389 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.04761 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.04761
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.02978 0.00911 -0.03410 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.03789 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.03789
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00726 0.00319 0.00173 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.01277 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.01277
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00881 0.00050 -0.00628 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.01221 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.01221
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.00386 0.00072 0.00665 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00202 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00202
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V
|
|
Eigenvalues -- 0.01455 0.01455 0.04865 0.07852 0.08379
|
|
1 1 P 1S 0.00000 0.00000 0.00744 -0.00886 0.00000
|
|
2 2S 0.00000 0.00000 -0.04724 0.06087 0.00000
|
|
3 3S 0.00000 0.00000 0.02037 -0.02800 0.00000
|
|
4 4S 0.00000 0.00000 -0.02628 -0.02508 0.00000
|
|
5 5S 0.00000 0.00000 2.03668 -0.38598 0.00000
|
|
6 6S 0.00000 0.00000 7.16367 0.92271 0.00000
|
|
7 7PX 0.00000 -0.13142 0.00000 0.00000 0.00000
|
|
8 7PY -0.13142 0.00000 0.00000 0.00000 0.04241
|
|
9 7PZ 0.00000 0.00000 -0.00095 0.03521 0.00000
|
|
10 8PX 0.00000 0.30497 0.00000 0.00000 0.00000
|
|
11 8PY 0.30497 0.00000 0.00000 0.00000 -0.02282
|
|
12 8PZ 0.00000 0.00000 -0.09351 -0.03296 0.00000
|
|
13 9PX 0.00000 0.08756 0.00000 0.00000 0.00000
|
|
14 9PY 0.08756 0.00000 0.00000 0.00000 -0.04316
|
|
15 9PZ 0.00000 0.00000 0.01053 -0.03047 0.00000
|
|
16 10PX 0.00000 0.40019 0.00000 0.00000 0.00000
|
|
17 10PY 0.40019 0.00000 0.00000 0.00000 -0.36177
|
|
18 10PZ 0.00000 0.00000 -2.03622 -0.24699 0.00000
|
|
19 11PX 0.00000 0.57611 0.00000 0.00000 0.00000
|
|
20 11PY 0.57611 0.00000 0.00000 0.00000 0.69247
|
|
21 11PZ 0.00000 0.00000 -2.54506 1.24737 0.00000
|
|
22 12D 0 0.00000 0.00000 0.17873 0.05328 0.00000
|
|
23 12D+1 0.00000 0.04765 0.00000 0.00000 0.00000
|
|
24 12D-1 0.04765 0.00000 0.00000 0.00000 0.01831
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.01592 -0.01421 0.00000
|
|
28 13D+1 0.00000 0.02844 0.00000 0.00000 0.00000
|
|
29 13D-1 0.02844 0.00000 0.00000 0.00000 0.02231
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.56643 -0.23731 0.00000
|
|
33 14D+1 0.00000 -0.01117 0.00000 0.00000 0.00000
|
|
34 14D-1 -0.01117 0.00000 0.00000 0.00000 0.02801
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 -0.01052 -0.00122 0.00000
|
|
38 15F+1 0.00000 -0.00732 0.00000 0.00000 0.00000
|
|
39 15F-1 -0.00732 0.00000 0.00000 0.00000 -0.01045
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.06503 -0.00200 0.00000
|
|
45 16F+1 0.00000 0.00334 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00334 0.00000 0.00000 0.00000 0.01673
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00000 -0.00744 -0.00886 0.00000
|
|
52 2S 0.00000 0.00000 0.04724 0.06087 0.00000
|
|
53 3S 0.00000 0.00000 -0.02037 -0.02800 0.00000
|
|
54 4S 0.00000 0.00000 0.02628 -0.02508 0.00000
|
|
55 5S 0.00000 0.00000 -2.03668 -0.38598 0.00000
|
|
56 6S 0.00000 0.00000 -7.16367 0.92271 0.00000
|
|
57 7PX 0.00000 0.13142 0.00000 0.00000 0.00000
|
|
58 7PY 0.13142 0.00000 0.00000 0.00000 0.04241
|
|
59 7PZ 0.00000 0.00000 -0.00095 -0.03521 0.00000
|
|
60 8PX 0.00000 -0.30497 0.00000 0.00000 0.00000
|
|
61 8PY -0.30497 0.00000 0.00000 0.00000 -0.02282
|
|
62 8PZ 0.00000 0.00000 -0.09351 0.03296 0.00000
|
|
63 9PX 0.00000 -0.08756 0.00000 0.00000 0.00000
|
|
64 9PY -0.08756 0.00000 0.00000 0.00000 -0.04316
|
|
65 9PZ 0.00000 0.00000 0.01053 0.03047 0.00000
|
|
66 10PX 0.00000 -0.40019 0.00000 0.00000 0.00000
|
|
67 10PY -0.40019 0.00000 0.00000 0.00000 -0.36177
|
|
68 10PZ 0.00000 0.00000 -2.03622 0.24699 0.00000
|
|
69 11PX 0.00000 -0.57611 0.00000 0.00000 0.00000
|
|
70 11PY -0.57611 0.00000 0.00000 0.00000 0.69247
|
|
71 11PZ 0.00000 0.00000 -2.54506 -1.24737 0.00000
|
|
72 12D 0 0.00000 0.00000 -0.17873 0.05328 0.00000
|
|
73 12D+1 0.00000 0.04765 0.00000 0.00000 0.00000
|
|
74 12D-1 0.04765 0.00000 0.00000 0.00000 -0.01831
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.01592 -0.01421 0.00000
|
|
78 13D+1 0.00000 0.02844 0.00000 0.00000 0.00000
|
|
79 13D-1 0.02844 0.00000 0.00000 0.00000 -0.02231
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 -0.56643 -0.23731 0.00000
|
|
83 14D+1 0.00000 -0.01117 0.00000 0.00000 0.00000
|
|
84 14D-1 -0.01117 0.00000 0.00000 0.00000 -0.02801
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 -0.01052 0.00122 0.00000
|
|
88 15F+1 0.00000 0.00732 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00732 0.00000 0.00000 0.00000 -0.01045
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 -0.06503 0.00200 0.00000
|
|
95 16F+1 0.00000 -0.00334 0.00000 0.00000 0.00000
|
|
96 16F-1 -0.00334 0.00000 0.00000 0.00000 0.01673
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V
|
|
Eigenvalues -- 0.08379 0.09535 0.11102 0.11102 0.16762
|
|
1 1 P 1S 0.00000 0.01087 0.00000 0.00000 -0.02355
|
|
2 2S 0.00000 -0.04406 0.00000 0.00000 0.04861
|
|
3 3S 0.00000 0.10011 0.00000 0.00000 -0.31920
|
|
4 4S 0.00000 0.03852 0.00000 0.00000 -0.12085
|
|
5 5S 0.00000 1.38169 0.00000 0.00000 4.07050
|
|
6 6S 0.00000 -0.84991 0.00000 0.00000 13.52807
|
|
7 7PX 0.04241 0.00000 0.00000 0.07219 0.00000
|
|
8 7PY 0.00000 0.00000 0.07219 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.00278 0.00000 0.00000 -0.04454
|
|
10 8PX -0.02282 0.00000 0.00000 -0.14951 0.00000
|
|
11 8PY 0.00000 0.00000 -0.14951 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.11830 0.00000 0.00000 -0.12010
|
|
13 9PX -0.04316 0.00000 0.00000 -0.05458 0.00000
|
|
14 9PY 0.00000 0.00000 -0.05458 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00474 0.00000 0.00000 0.05203
|
|
16 10PX -0.36177 0.00000 0.00000 0.39450 0.00000
|
|
17 10PY 0.00000 0.00000 0.39450 0.00000 0.00000
|
|
18 10PZ 0.00000 0.32202 0.00000 0.00000 -4.51087
|
|
19 11PX 0.69247 0.00000 0.00000 2.50958 0.00000
|
|
20 11PY 0.00000 0.00000 2.50958 0.00000 0.00000
|
|
21 11PZ 0.00000 1.40562 0.00000 0.00000 -3.31909
|
|
22 12D 0 0.00000 0.00417 0.00000 0.00000 0.50246
|
|
23 12D+1 0.01831 0.00000 0.00000 -0.06095 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.06095 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.03890 0.00000 0.00000 0.02483
|
|
28 13D+1 0.02231 0.00000 0.00000 -0.01351 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.01351 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.48868 0.00000 0.00000 1.42396
|
|
33 14D+1 0.02801 0.00000 0.00000 -0.85793 0.00000
|
|
34 14D-1 0.00000 0.00000 -0.85793 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.01477 0.00000 0.00000 -0.03106
|
|
38 15F+1 -0.01045 0.00000 0.00000 -0.01132 0.00000
|
|
39 15F-1 0.00000 0.00000 -0.01132 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.11968 0.00000 0.00000 -0.15424
|
|
45 16F+1 0.01673 0.00000 0.00000 0.13211 0.00000
|
|
46 16F-1 0.00000 0.00000 0.13211 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.01087 0.00000 0.00000 0.02355
|
|
52 2S 0.00000 -0.04406 0.00000 0.00000 -0.04861
|
|
53 3S 0.00000 0.10011 0.00000 0.00000 0.31920
|
|
54 4S 0.00000 0.03852 0.00000 0.00000 0.12085
|
|
55 5S 0.00000 1.38169 0.00000 0.00000 -4.07050
|
|
56 6S 0.00000 -0.84991 0.00000 0.00000 -13.52807
|
|
57 7PX 0.04241 0.00000 0.00000 -0.07219 0.00000
|
|
58 7PY 0.00000 0.00000 -0.07219 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00278 0.00000 0.00000 -0.04454
|
|
60 8PX -0.02282 0.00000 0.00000 0.14951 0.00000
|
|
61 8PY 0.00000 0.00000 0.14951 0.00000 0.00000
|
|
62 8PZ 0.00000 0.11830 0.00000 0.00000 -0.12010
|
|
63 9PX -0.04316 0.00000 0.00000 0.05458 0.00000
|
|
64 9PY 0.00000 0.00000 0.05458 0.00000 0.00000
|
|
65 9PZ 0.00000 -0.00474 0.00000 0.00000 0.05203
|
|
66 10PX -0.36177 0.00000 0.00000 -0.39450 0.00000
|
|
67 10PY 0.00000 0.00000 -0.39450 0.00000 0.00000
|
|
68 10PZ 0.00000 -0.32202 0.00000 0.00000 -4.51087
|
|
69 11PX 0.69247 0.00000 0.00000 -2.50958 0.00000
|
|
70 11PY 0.00000 0.00000 -2.50958 0.00000 0.00000
|
|
71 11PZ 0.00000 -1.40562 0.00000 0.00000 -3.31909
|
|
72 12D 0 0.00000 0.00417 0.00000 0.00000 -0.50246
|
|
73 12D+1 -0.01831 0.00000 0.00000 -0.06095 0.00000
|
|
74 12D-1 0.00000 0.00000 -0.06095 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.03890 0.00000 0.00000 -0.02483
|
|
78 13D+1 -0.02231 0.00000 0.00000 -0.01351 0.00000
|
|
79 13D-1 0.00000 0.00000 -0.01351 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 -0.48868 0.00000 0.00000 -1.42396
|
|
83 14D+1 -0.02801 0.00000 0.00000 -0.85793 0.00000
|
|
84 14D-1 0.00000 0.00000 -0.85793 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.01477 0.00000 0.00000 -0.03106
|
|
88 15F+1 -0.01045 0.00000 0.00000 0.01132 0.00000
|
|
89 15F-1 0.00000 0.00000 0.01132 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.11968 0.00000 0.00000 -0.15424
|
|
95 16F+1 0.01673 0.00000 0.00000 -0.13211 0.00000
|
|
96 16F-1 0.00000 0.00000 -0.13211 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(DLTG)-- (DLTG)-- (SGU)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 0.18317 0.18317 0.22614 0.25414 0.25414
|
|
1 1 P 1S 0.00000 0.00000 0.00457 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.02371 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.12283 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.01738 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.44673 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 5.42295 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.01627
|
|
8 7PY 0.00000 0.00000 0.00000 -0.01627 0.00000
|
|
9 7PZ 0.00000 0.00000 0.07096 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.02648
|
|
11 8PY 0.00000 0.00000 0.00000 -0.02648 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.16623 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.02069
|
|
14 9PY 0.00000 0.00000 0.00000 0.02069 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.05754 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.58634
|
|
17 10PY 0.00000 0.00000 0.00000 0.58634 0.00000
|
|
18 10PZ 0.00000 0.00000 -1.17477 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.22459
|
|
20 11PY 0.00000 0.00000 0.00000 -0.22459 0.00000
|
|
21 11PZ 0.00000 0.00000 -1.13639 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.07361 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.01984
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.01984 0.00000
|
|
25 12D+2 0.00000 -0.01539 0.00000 0.00000 0.00000
|
|
26 12D-2 -0.01539 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.06762 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.09794
|
|
29 13D-1 0.00000 0.00000 0.00000 0.09794 0.00000
|
|
30 13D+2 0.00000 0.07714 0.00000 0.00000 0.00000
|
|
31 13D-2 0.07714 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -0.42262 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.83426
|
|
34 14D-1 0.00000 0.00000 0.00000 0.83426 0.00000
|
|
35 14D+2 0.00000 0.55337 0.00000 0.00000 0.00000
|
|
36 14D-2 0.55337 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 -0.01569 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00389
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00389 0.00000
|
|
40 15F+2 0.00000 -0.01254 0.00000 0.00000 0.00000
|
|
41 15F-2 -0.01254 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.02322 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.05779
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.05779 0.00000
|
|
47 16F+2 0.00000 0.01082 0.00000 0.00000 0.00000
|
|
48 16F-2 0.01082 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00000 -0.00457 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 -0.02371 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 -0.12283 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 0.01738 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 0.44673 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 -5.42295 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 -0.01627
|
|
58 7PY 0.00000 0.00000 0.00000 -0.01627 0.00000
|
|
59 7PZ 0.00000 0.00000 0.07096 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 -0.02648
|
|
61 8PY 0.00000 0.00000 0.00000 -0.02648 0.00000
|
|
62 8PZ 0.00000 0.00000 -0.16623 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.02069
|
|
64 9PY 0.00000 0.00000 0.00000 0.02069 0.00000
|
|
65 9PZ 0.00000 0.00000 -0.05754 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.58634
|
|
67 10PY 0.00000 0.00000 0.00000 0.58634 0.00000
|
|
68 10PZ 0.00000 0.00000 -1.17477 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 -0.22459
|
|
70 11PY 0.00000 0.00000 0.00000 -0.22459 0.00000
|
|
71 11PZ 0.00000 0.00000 -1.13639 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 -0.07361 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.01984
|
|
74 12D-1 0.00000 0.00000 0.00000 0.01984 0.00000
|
|
75 12D+2 0.00000 -0.01539 0.00000 0.00000 0.00000
|
|
76 12D-2 -0.01539 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.06762 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 -0.09794
|
|
79 13D-1 0.00000 0.00000 0.00000 -0.09794 0.00000
|
|
80 13D+2 0.00000 0.07714 0.00000 0.00000 0.00000
|
|
81 13D-2 0.07714 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.42262 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 -0.83426
|
|
84 14D-1 0.00000 0.00000 0.00000 -0.83426 0.00000
|
|
85 14D+2 0.00000 0.55337 0.00000 0.00000 0.00000
|
|
86 14D-2 0.55337 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 -0.01569 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00389
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00389 0.00000
|
|
90 15F+2 0.00000 0.01254 0.00000 0.00000 0.00000
|
|
91 15F-2 0.01254 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.02322 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 -0.05779
|
|
96 16F-1 0.00000 0.00000 0.00000 -0.05779 0.00000
|
|
97 16F+2 0.00000 -0.01082 0.00000 0.00000 0.00000
|
|
98 16F-2 -0.01082 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(SGG)--V (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.25834 0.27720 0.27720 0.31853 0.31853
|
|
1 1 P 1S -0.00047 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.03014 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.06053 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.02049 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 2.79426 0.00000 0.00000 0.00000 0.00000
|
|
6 6S -1.33403 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.08057
|
|
8 7PY 0.00000 0.00000 0.00000 -0.08057 0.00000
|
|
9 7PZ -0.05843 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.10263
|
|
11 8PY 0.00000 0.00000 0.00000 0.10263 0.00000
|
|
12 8PZ -0.14950 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.06949
|
|
14 9PY 0.00000 0.00000 0.00000 0.06949 0.00000
|
|
15 9PZ 0.06011 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 3.97577
|
|
17 10PY 0.00000 0.00000 0.00000 3.97577 0.00000
|
|
18 10PZ 0.74259 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 2.14581
|
|
20 11PY 0.00000 0.00000 0.00000 2.14581 0.00000
|
|
21 11PZ 1.87049 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.08679 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.30556
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.30556 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.08234 0.00000 0.00000
|
|
26 12D-2 0.00000 -0.08234 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.07284 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.01773
|
|
29 13D-1 0.00000 0.00000 0.00000 0.01773 0.00000
|
|
30 13D+2 0.00000 0.00000 0.06677 0.00000 0.00000
|
|
31 13D-2 0.00000 0.06677 0.00000 0.00000 0.00000
|
|
32 14D 0 -1.96353 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -3.34450
|
|
34 14D-1 0.00000 0.00000 0.00000 -3.34450 0.00000
|
|
35 14D+2 0.00000 0.00000 1.26946 0.00000 0.00000
|
|
36 14D-2 0.00000 1.26946 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.01084 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.04049
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.04049 0.00000
|
|
40 15F+2 0.00000 0.00000 0.02415 0.00000 0.00000
|
|
41 15F-2 0.00000 0.02415 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.26175 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.48590
|
|
46 16F-1 0.00000 0.00000 0.00000 0.48590 0.00000
|
|
47 16F+2 0.00000 0.00000 -0.10608 0.00000 0.00000
|
|
48 16F-2 0.00000 -0.10608 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S -0.00047 0.00000 0.00000 0.00000 0.00000
|
|
52 2S 0.03014 0.00000 0.00000 0.00000 0.00000
|
|
53 3S 0.06053 0.00000 0.00000 0.00000 0.00000
|
|
54 4S 0.02049 0.00000 0.00000 0.00000 0.00000
|
|
55 5S 2.79426 0.00000 0.00000 0.00000 0.00000
|
|
56 6S -1.33403 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.08057
|
|
58 7PY 0.00000 0.00000 0.00000 0.08057 0.00000
|
|
59 7PZ 0.05843 0.00000 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 -0.10263
|
|
61 8PY 0.00000 0.00000 0.00000 -0.10263 0.00000
|
|
62 8PZ 0.14950 0.00000 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 -0.06949
|
|
64 9PY 0.00000 0.00000 0.00000 -0.06949 0.00000
|
|
65 9PZ -0.06011 0.00000 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 -3.97577
|
|
67 10PY 0.00000 0.00000 0.00000 -3.97577 0.00000
|
|
68 10PZ -0.74259 0.00000 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 -2.14581
|
|
70 11PY 0.00000 0.00000 0.00000 -2.14581 0.00000
|
|
71 11PZ -1.87049 0.00000 0.00000 0.00000 0.00000
|
|
72 12D 0 -0.08679 0.00000 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 -0.30556
|
|
74 12D-1 0.00000 0.00000 0.00000 -0.30556 0.00000
|
|
75 12D+2 0.00000 0.00000 0.08234 0.00000 0.00000
|
|
76 12D-2 0.00000 0.08234 0.00000 0.00000 0.00000
|
|
77 13D 0 -0.07284 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.01773
|
|
79 13D-1 0.00000 0.00000 0.00000 0.01773 0.00000
|
|
80 13D+2 0.00000 0.00000 -0.06677 0.00000 0.00000
|
|
81 13D-2 0.00000 -0.06677 0.00000 0.00000 0.00000
|
|
82 14D 0 -1.96353 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 -3.34450
|
|
84 14D-1 0.00000 0.00000 0.00000 -3.34450 0.00000
|
|
85 14D+2 0.00000 0.00000 -1.26946 0.00000 0.00000
|
|
86 14D-2 0.00000 -1.26946 0.00000 0.00000 0.00000
|
|
87 15F 0 0.01084 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.04049
|
|
89 15F-1 0.00000 0.00000 0.00000 0.04049 0.00000
|
|
90 15F+2 0.00000 0.00000 0.02415 0.00000 0.00000
|
|
91 15F-2 0.00000 0.02415 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.26175 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 -0.48590
|
|
96 16F-1 0.00000 0.00000 0.00000 -0.48590 0.00000
|
|
97 16F+2 0.00000 0.00000 -0.10608 0.00000 0.00000
|
|
98 16F-2 0.00000 -0.10608 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(SGU)--V (PIU)--V (PIU)--V (SGG)--V (DLTG)--
|
|
Eigenvalues -- 0.36298 0.46196 0.46196 0.51970 0.53634
|
|
1 1 P 1S 0.01399 0.00000 0.00000 -0.03610 0.00000
|
|
2 2S -0.19205 0.00000 0.00000 -0.01812 0.00000
|
|
3 3S -0.18322 0.00000 0.00000 -0.67038 0.00000
|
|
4 4S -0.12217 0.00000 0.00000 -0.02957 0.00000
|
|
5 5S 10.16902 0.00000 0.00000 0.79301 0.00000
|
|
6 6S 12.14005 0.00000 0.00000 -0.37776 0.00000
|
|
7 7PX 0.00000 0.00000 0.06629 0.00000 0.00000
|
|
8 7PY 0.00000 0.06629 0.00000 0.00000 0.00000
|
|
9 7PZ 0.07483 0.00000 0.00000 0.00013 0.00000
|
|
10 8PX 0.00000 0.00000 -0.61334 0.00000 0.00000
|
|
11 8PY 0.00000 -0.61334 0.00000 0.00000 0.00000
|
|
12 8PZ -0.58483 0.00000 0.00000 -0.21919 0.00000
|
|
13 9PX 0.00000 0.00000 -0.00506 0.00000 0.00000
|
|
14 9PY 0.00000 -0.00506 0.00000 0.00000 0.00000
|
|
15 9PZ -0.02135 0.00000 0.00000 -0.00120 0.00000
|
|
16 10PX 0.00000 0.00000 0.79374 0.00000 0.00000
|
|
17 10PY 0.00000 0.79374 0.00000 0.00000 0.00000
|
|
18 10PZ -8.68373 0.00000 0.00000 0.12189 0.00000
|
|
19 11PX 0.00000 0.00000 -0.32650 0.00000 0.00000
|
|
20 11PY 0.00000 -0.32650 0.00000 0.00000 0.00000
|
|
21 11PZ -2.48040 0.00000 0.00000 -0.44151 0.00000
|
|
22 12D 0 0.53182 0.00000 0.00000 -0.50904 0.00000
|
|
23 12D+1 0.00000 0.00000 0.37518 0.00000 0.00000
|
|
24 12D-1 0.00000 0.37518 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.68816
|
|
27 13D 0 -0.08219 0.00000 0.00000 -0.03532 0.00000
|
|
28 13D+1 0.00000 0.00000 0.06392 0.00000 0.00000
|
|
29 13D-1 0.00000 0.06392 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.08834
|
|
32 14D 0 2.62073 0.00000 0.00000 0.68210 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.40352 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.40352 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.49119
|
|
37 15F 0 -0.01850 0.00000 0.00000 -0.00425 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00330 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00330 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.01300
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.30529 0.00000 0.00000 0.28901 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.09034 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.09034 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 -0.17715
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S -0.01399 0.00000 0.00000 -0.03610 0.00000
|
|
52 2S 0.19205 0.00000 0.00000 -0.01812 0.00000
|
|
53 3S 0.18322 0.00000 0.00000 -0.67038 0.00000
|
|
54 4S 0.12217 0.00000 0.00000 -0.02957 0.00000
|
|
55 5S -10.16902 0.00000 0.00000 0.79301 0.00000
|
|
56 6S -12.14005 0.00000 0.00000 -0.37776 0.00000
|
|
57 7PX 0.00000 0.00000 0.06629 0.00000 0.00000
|
|
58 7PY 0.00000 0.06629 0.00000 0.00000 0.00000
|
|
59 7PZ 0.07483 0.00000 0.00000 -0.00013 0.00000
|
|
60 8PX 0.00000 0.00000 -0.61334 0.00000 0.00000
|
|
61 8PY 0.00000 -0.61334 0.00000 0.00000 0.00000
|
|
62 8PZ -0.58483 0.00000 0.00000 0.21919 0.00000
|
|
63 9PX 0.00000 0.00000 -0.00506 0.00000 0.00000
|
|
64 9PY 0.00000 -0.00506 0.00000 0.00000 0.00000
|
|
65 9PZ -0.02135 0.00000 0.00000 0.00120 0.00000
|
|
66 10PX 0.00000 0.00000 0.79374 0.00000 0.00000
|
|
67 10PY 0.00000 0.79374 0.00000 0.00000 0.00000
|
|
68 10PZ -8.68373 0.00000 0.00000 -0.12189 0.00000
|
|
69 11PX 0.00000 0.00000 -0.32650 0.00000 0.00000
|
|
70 11PY 0.00000 -0.32650 0.00000 0.00000 0.00000
|
|
71 11PZ -2.48040 0.00000 0.00000 0.44151 0.00000
|
|
72 12D 0 -0.53182 0.00000 0.00000 -0.50904 0.00000
|
|
73 12D+1 0.00000 0.00000 -0.37518 0.00000 0.00000
|
|
74 12D-1 0.00000 -0.37518 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.68816
|
|
77 13D 0 0.08219 0.00000 0.00000 -0.03532 0.00000
|
|
78 13D+1 0.00000 0.00000 -0.06392 0.00000 0.00000
|
|
79 13D-1 0.00000 -0.06392 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.08834
|
|
82 14D 0 -2.62073 0.00000 0.00000 0.68210 0.00000
|
|
83 14D+1 0.00000 0.00000 0.40352 0.00000 0.00000
|
|
84 14D-1 0.00000 0.40352 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 -0.49119
|
|
87 15F 0 -0.01850 0.00000 0.00000 0.00425 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00330 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00330 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 -0.01300
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.30529 0.00000 0.00000 -0.28901 0.00000
|
|
95 16F+1 0.00000 0.00000 -0.09034 0.00000 0.00000
|
|
96 16F-1 0.00000 -0.09034 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.17715
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(DLTG)-- (SGG)--V (PIU)--V (PIU)--V (SGU)--V
|
|
Eigenvalues -- 0.53634 0.55421 0.56807 0.56807 0.59507
|
|
1 1 P 1S 0.00000 -0.01882 0.00000 0.00000 0.01303
|
|
2 2S 0.00000 0.07413 0.00000 0.00000 -0.04445
|
|
3 3S 0.00000 -0.16215 0.00000 0.00000 0.10345
|
|
4 4S 0.00000 0.04053 0.00000 0.00000 -0.21188
|
|
5 5S 0.00000 3.63349 0.00000 0.00000 10.02179
|
|
6 6S 0.00000 -1.82729 0.00000 0.00000 13.08713
|
|
7 7PX 0.00000 0.00000 0.08057 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.08057 0.00000
|
|
9 7PZ 0.00000 0.04286 0.00000 0.00000 -0.13791
|
|
10 8PX 0.00000 0.00000 -0.59043 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -0.59043 0.00000
|
|
12 8PZ 0.00000 -1.18200 0.00000 0.00000 -0.03905
|
|
13 9PX 0.00000 0.00000 -0.02397 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 -0.02397 0.00000
|
|
15 9PZ 0.00000 0.01080 0.00000 0.00000 0.15768
|
|
16 10PX 0.00000 0.00000 0.86933 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.86933 0.00000
|
|
18 10PZ 0.00000 2.68044 0.00000 0.00000 -10.03030
|
|
19 11PX 0.00000 0.00000 -0.26656 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.26656 0.00000
|
|
21 11PZ 0.00000 0.87460 0.00000 0.00000 -2.40731
|
|
22 12D 0 0.00000 -0.05062 0.00000 0.00000 1.53771
|
|
23 12D+1 0.00000 0.00000 -0.61949 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.61949 0.00000
|
|
25 12D+2 0.68816 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.13688 0.00000 0.00000 0.01298
|
|
28 13D+1 0.00000 0.00000 -0.10266 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.10266 0.00000
|
|
30 13D+2 0.08834 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -2.02749 0.00000 0.00000 1.58460
|
|
33 14D+1 0.00000 0.00000 0.71397 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.71397 0.00000
|
|
35 14D+2 -0.49119 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00533 0.00000 0.00000 -0.12271
|
|
38 15F+1 0.00000 0.00000 0.03264 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.03264 0.00000
|
|
40 15F+2 0.01300 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.38609 0.00000 0.00000 -0.15270
|
|
45 16F+1 0.00000 0.00000 -0.26381 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.26381 0.00000
|
|
47 16F+2 -0.17715 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 -0.01882 0.00000 0.00000 -0.01303
|
|
52 2S 0.00000 0.07413 0.00000 0.00000 0.04445
|
|
53 3S 0.00000 -0.16215 0.00000 0.00000 -0.10345
|
|
54 4S 0.00000 0.04053 0.00000 0.00000 0.21188
|
|
55 5S 0.00000 3.63349 0.00000 0.00000 -10.02179
|
|
56 6S 0.00000 -1.82729 0.00000 0.00000 -13.08713
|
|
57 7PX 0.00000 0.00000 0.08057 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.08057 0.00000
|
|
59 7PZ 0.00000 -0.04286 0.00000 0.00000 -0.13791
|
|
60 8PX 0.00000 0.00000 -0.59043 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 -0.59043 0.00000
|
|
62 8PZ 0.00000 1.18200 0.00000 0.00000 -0.03905
|
|
63 9PX 0.00000 0.00000 -0.02397 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 -0.02397 0.00000
|
|
65 9PZ 0.00000 -0.01080 0.00000 0.00000 0.15768
|
|
66 10PX 0.00000 0.00000 0.86933 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.86933 0.00000
|
|
68 10PZ 0.00000 -2.68044 0.00000 0.00000 -10.03030
|
|
69 11PX 0.00000 0.00000 -0.26656 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 -0.26656 0.00000
|
|
71 11PZ 0.00000 -0.87460 0.00000 0.00000 -2.40731
|
|
72 12D 0 0.00000 -0.05062 0.00000 0.00000 -1.53771
|
|
73 12D+1 0.00000 0.00000 0.61949 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.61949 0.00000
|
|
75 12D+2 0.68816 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.13688 0.00000 0.00000 -0.01298
|
|
78 13D+1 0.00000 0.00000 0.10266 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.10266 0.00000
|
|
80 13D+2 0.08834 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 -2.02749 0.00000 0.00000 -1.58460
|
|
83 14D+1 0.00000 0.00000 -0.71397 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 -0.71397 0.00000
|
|
85 14D+2 -0.49119 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 -0.00533 0.00000 0.00000 -0.12271
|
|
88 15F+1 0.00000 0.00000 0.03264 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.03264 0.00000
|
|
90 15F+2 -0.01300 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.38609 0.00000 0.00000 -0.15270
|
|
95 16F+1 0.00000 0.00000 -0.26381 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 -0.26381 0.00000
|
|
97 16F+2 0.17715 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(PHIU)-- (PHIU)-- (PIG)--V (PIG)--V (DLTU)--
|
|
Eigenvalues -- 0.60398 0.60398 0.63392 0.63392 0.64987
|
|
1 1 P 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 7PX 0.00000 0.00000 0.00000 0.09755 0.00000
|
|
8 7PY 0.00000 0.00000 0.09755 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -1.02556 0.00000
|
|
11 8PY 0.00000 0.00000 -1.02556 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 -0.02056 0.00000
|
|
14 9PY 0.00000 0.00000 -0.02056 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 4.56653 0.00000
|
|
17 10PY 0.00000 0.00000 4.56653 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.23085 0.00000
|
|
20 11PY 0.00000 0.00000 0.23085 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.64121 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.64121 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.70688
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.03520 0.00000
|
|
29 13D-1 0.00000 0.00000 0.03520 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.11285
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 -1.97457 0.00000
|
|
34 14D-1 0.00000 0.00000 -1.97457 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 1.04109
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.03226 0.00000
|
|
39 15F-1 0.00000 0.00000 0.03226 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.03796
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 -0.07399 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 -0.07399 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.29839 0.00000
|
|
46 16F-1 0.00000 0.00000 0.29839 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 -0.51066
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.64541 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.64541 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 -0.09755 0.00000
|
|
58 7PY 0.00000 0.00000 -0.09755 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 1.02556 0.00000
|
|
61 8PY 0.00000 0.00000 1.02556 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.02056 0.00000
|
|
64 9PY 0.00000 0.00000 0.02056 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 -4.56653 0.00000
|
|
67 10PY 0.00000 0.00000 -4.56653 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 -0.23085 0.00000
|
|
70 11PY 0.00000 0.00000 -0.23085 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 -0.64121 0.00000
|
|
74 12D-1 0.00000 0.00000 -0.64121 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.70688
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.03520 0.00000
|
|
79 13D-1 0.00000 0.00000 0.03520 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.11285
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 -1.97457 0.00000
|
|
84 14D-1 0.00000 0.00000 -1.97457 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 -1.04109
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 -0.03226 0.00000
|
|
89 15F-1 0.00000 0.00000 -0.03226 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.03796
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 -0.07399 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 -0.07399 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 -0.29839 0.00000
|
|
96 16F-1 0.00000 0.00000 -0.29839 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 -0.51066
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.64541 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.64541 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(DLTU)-- (SGG)--V (PIG)--V (PIG)--V (DLTG)--
|
|
Eigenvalues -- 0.64987 0.67503 0.71064 0.71064 0.71372
|
|
1 1 P 1S 0.00000 -0.00359 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.10469 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.29883 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.08307 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -0.88518 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.46717 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.04830 0.00000
|
|
8 7PY 0.00000 0.00000 0.04830 0.00000 0.00000
|
|
9 7PZ 0.00000 0.03646 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -0.12538 0.00000
|
|
11 8PY 0.00000 0.00000 -0.12538 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.05848 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 -0.05267 0.00000
|
|
14 9PY 0.00000 0.00000 -0.05267 0.00000 0.00000
|
|
15 9PZ 0.00000 -0.00011 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 4.66263 0.00000
|
|
17 10PY 0.00000 0.00000 4.66263 0.00000 0.00000
|
|
18 10PZ 0.00000 -0.45362 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 1.18947 0.00000
|
|
20 11PY 0.00000 0.00000 1.18947 0.00000 0.00000
|
|
21 11PZ 0.00000 -0.72177 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.36725 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.40592 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.40592 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 -0.70688 0.00000 0.00000 0.00000 0.44218
|
|
27 13D 0 0.00000 -0.12556 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.15351 0.00000
|
|
29 13D-1 0.00000 0.00000 0.15351 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 -0.11285 0.00000 0.00000 0.00000 0.01888
|
|
32 14D 0 0.00000 0.96980 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 -2.81183 0.00000
|
|
34 14D-1 0.00000 0.00000 -2.81183 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 1.04109 0.00000 0.00000 0.00000 -0.13012
|
|
37 15F 0 0.00000 0.04461 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.03267 0.00000
|
|
39 15F-1 0.00000 0.00000 -0.03267 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.03796 0.00000 0.00000 0.00000 -0.07222
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.70211 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 1.28196 0.00000
|
|
46 16F-1 0.00000 0.00000 1.28196 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 -0.51066 0.00000 0.00000 0.00000 0.66574
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 -0.00359 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 -0.10469 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 -0.29883 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 -0.08307 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 -0.88518 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 0.46717 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 -0.04830 0.00000
|
|
58 7PY 0.00000 0.00000 -0.04830 0.00000 0.00000
|
|
59 7PZ 0.00000 -0.03646 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.12538 0.00000
|
|
61 8PY 0.00000 0.00000 0.12538 0.00000 0.00000
|
|
62 8PZ 0.00000 0.05848 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.05267 0.00000
|
|
64 9PY 0.00000 0.00000 0.05267 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00011 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 -4.66263 0.00000
|
|
67 10PY 0.00000 0.00000 -4.66263 0.00000 0.00000
|
|
68 10PZ 0.00000 0.45362 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 -1.18947 0.00000
|
|
70 11PY 0.00000 0.00000 -1.18947 0.00000 0.00000
|
|
71 11PZ 0.00000 0.72177 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 -0.36725 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 -0.40592 0.00000
|
|
74 12D-1 0.00000 0.00000 -0.40592 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.70688 0.00000 0.00000 0.00000 0.44218
|
|
77 13D 0 0.00000 -0.12556 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.15351 0.00000
|
|
79 13D-1 0.00000 0.00000 0.15351 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.11285 0.00000 0.00000 0.00000 0.01888
|
|
82 14D 0 0.00000 0.96980 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 -2.81183 0.00000
|
|
84 14D-1 0.00000 0.00000 -2.81183 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 -1.04109 0.00000 0.00000 0.00000 -0.13012
|
|
87 15F 0 0.00000 -0.04461 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.03267 0.00000
|
|
89 15F-1 0.00000 0.00000 0.03267 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.03796 0.00000 0.00000 0.00000 0.07222
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.70211 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 -1.28196 0.00000
|
|
96 16F-1 0.00000 0.00000 -1.28196 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 -0.51066 0.00000 0.00000 0.00000 -0.66574
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(DLTG)-- (PHIG)-- (PHIG)-- (SGU)--V (PIU)--V
|
|
Eigenvalues -- 0.71372 0.74132 0.74132 0.80440 0.91742
|
|
1 1 P 1S 0.00000 0.00000 0.00000 -0.03433 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.04538 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.74802 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.21791 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 11.61545 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 5.66177 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.02545
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.10942 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.79966
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.40643 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.01344
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.14641 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.05025
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -7.73888 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.03839
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -1.07183 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.75085 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.30500
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.44218 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.02567 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.07516
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.01888 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 2.19866 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.70291
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 -0.13012 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.01372 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.08622
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 -0.07222 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 -0.09154 0.00000 0.00000
|
|
43 15F-3 0.00000 -0.09154 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 -1.25433 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 1.23394
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.66574 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.93427 0.00000 0.00000
|
|
50 16F-3 0.00000 0.93427 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00000 0.00000 0.03433 0.00000
|
|
52 2S 0.00000 0.00000 0.00000 0.04538 0.00000
|
|
53 3S 0.00000 0.00000 0.00000 0.74802 0.00000
|
|
54 4S 0.00000 0.00000 0.00000 0.21791 0.00000
|
|
55 5S 0.00000 0.00000 0.00000 -11.61545 0.00000
|
|
56 6S 0.00000 0.00000 0.00000 -5.66177 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.02545
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 -0.10942 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 -0.79966
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 -0.40643 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.01344
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.14641 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.05025
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 -7.73888 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.03839
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 -1.07183 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 -0.75085 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 -0.30500
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.44218 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.02567 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.07516
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.01888 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 -2.19866 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.70291
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 -0.13012 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.01372 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 -0.08622
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.07222 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.09154 0.00000 0.00000
|
|
93 15F-3 0.00000 0.09154 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 -1.25433 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 1.23394
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 -0.66574 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 -0.93427 0.00000 0.00000
|
|
100 16F-3 0.00000 -0.93427 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
(PIU)--V (DLTU)-- (DLTU)-- (SGU)--V (PIG)--V
|
|
Eigenvalues -- 0.91742 0.92962 0.92962 1.04901 1.15845
|
|
1 1 P 1S 0.00000 0.00000 0.00000 -0.07668 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.25715 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -2.05587 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.67070 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 12.51389 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 5.63120 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.02545 0.00000 0.00000 0.00000 -0.05206
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.06626 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY -0.79966 0.00000 0.00000 0.00000 0.51848
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.25625 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.01344 0.00000 0.00000 0.00000 0.03778
|
|
15 9PZ 0.00000 0.00000 0.00000 0.14373 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.05025 0.00000 0.00000 0.00000 6.15836
|
|
18 10PZ 0.00000 0.00000 0.00000 -8.14077 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.03839 0.00000 0.00000 0.00000 0.75122
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.95829 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.73584 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.30500 0.00000 0.00000 0.00000 -2.54589
|
|
25 12D+2 0.00000 -0.76455 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.76455 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.03775 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.07516 0.00000 0.00000 0.00000 -0.15217
|
|
30 13D+2 0.00000 -0.06554 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.06554 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 1.38056 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 -0.70291 0.00000 0.00000 0.00000 -2.74028
|
|
35 14D+2 0.00000 -0.73175 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.73175 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 -0.22909 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 -0.08622 0.00000 0.00000 0.00000 -0.08066
|
|
40 15F+2 0.00000 -0.10883 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.10883 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.66836 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 1.23394 0.00000 0.00000 0.00000 1.86292
|
|
47 16F+2 0.00000 1.57485 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 1.57485 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00000 0.00000 0.07668 0.00000
|
|
52 2S 0.00000 0.00000 0.00000 0.25715 0.00000
|
|
53 3S 0.00000 0.00000 0.00000 2.05587 0.00000
|
|
54 4S 0.00000 0.00000 0.00000 0.67070 0.00000
|
|
55 5S 0.00000 0.00000 0.00000 -12.51389 0.00000
|
|
56 6S 0.00000 0.00000 0.00000 -5.63120 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.02545 0.00000 0.00000 0.00000 0.05206
|
|
59 7PZ 0.00000 0.00000 0.00000 -0.06626 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY -0.79966 0.00000 0.00000 0.00000 -0.51848
|
|
62 8PZ 0.00000 0.00000 0.00000 -0.25625 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.01344 0.00000 0.00000 0.00000 -0.03778
|
|
65 9PZ 0.00000 0.00000 0.00000 0.14373 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.05025 0.00000 0.00000 0.00000 -6.15836
|
|
68 10PZ 0.00000 0.00000 0.00000 -8.14077 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.03839 0.00000 0.00000 0.00000 -0.75122
|
|
71 11PZ 0.00000 0.00000 0.00000 -0.95829 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 -0.73584 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 -0.30500 0.00000 0.00000 0.00000 -2.54589
|
|
75 12D+2 0.00000 0.76455 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.76455 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 -0.03775 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.07516 0.00000 0.00000 0.00000 -0.15217
|
|
80 13D+2 0.00000 0.06554 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.06554 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 -1.38056 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.70291 0.00000 0.00000 0.00000 -2.74028
|
|
85 14D+2 0.00000 0.73175 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.73175 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 -0.22909 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 -0.08622 0.00000 0.00000 0.00000 0.08066
|
|
90 15F+2 0.00000 -0.10883 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 -0.10883 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.66836 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 1.23394 0.00000 0.00000 0.00000 -1.86292
|
|
97 16F+2 0.00000 1.57485 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 1.57485 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
(PIG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 1.15845 1.28823 1.36270 1.59445 1.59445
|
|
1 1 P 1S 0.00000 0.06594 -0.01802 0.00000 0.00000
|
|
2 2S 0.00000 0.25881 -0.20432 0.00000 0.00000
|
|
3 3S 0.00000 1.85420 -0.84791 0.00000 0.00000
|
|
4 4S 0.00000 0.49691 -0.57857 0.00000 0.00000
|
|
5 5S 0.00000 1.23580 22.29490 0.00000 0.00000
|
|
6 6S 0.00000 -1.13109 9.97492 0.00000 0.00000
|
|
7 7PX -0.05206 0.00000 0.00000 0.01324 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.01324
|
|
9 7PZ 0.00000 -0.02524 0.10526 0.00000 0.00000
|
|
10 8PX 0.51848 0.00000 0.00000 -0.19200 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.19200
|
|
12 8PZ 0.00000 -1.43631 -2.74958 0.00000 0.00000
|
|
13 9PX 0.03778 0.00000 0.00000 -0.04674 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 -0.04674
|
|
15 9PZ 0.00000 0.06786 -0.05325 0.00000 0.00000
|
|
16 10PX 6.15836 0.00000 0.00000 -0.00972 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 -0.00972
|
|
18 10PZ 0.00000 3.00723 -14.60717 0.00000 0.00000
|
|
19 11PX 0.75122 0.00000 0.00000 0.04598 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.04598
|
|
21 11PZ 0.00000 0.83527 -1.73833 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.34690 3.46670 0.00000 0.00000
|
|
23 12D+1 -2.54589 0.00000 0.00000 -0.69062 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.69062
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.41059 0.05917 0.00000 0.00000
|
|
28 13D+1 -0.15217 0.00000 0.00000 0.75423 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.75423
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -2.04177 2.68179 0.00000 0.00000
|
|
33 14D+1 -2.74028 0.00000 0.00000 0.15597 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.15597
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.02401 -0.02879 0.00000 0.00000
|
|
38 15F+1 -0.08066 0.00000 0.00000 -0.41576 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.41576
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 1.05836 -1.02448 0.00000 0.00000
|
|
45 16F+1 1.86292 0.00000 0.00000 0.47727 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.47727
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.06594 0.01802 0.00000 0.00000
|
|
52 2S 0.00000 0.25881 0.20432 0.00000 0.00000
|
|
53 3S 0.00000 1.85420 0.84791 0.00000 0.00000
|
|
54 4S 0.00000 0.49691 0.57857 0.00000 0.00000
|
|
55 5S 0.00000 1.23580 -22.29490 0.00000 0.00000
|
|
56 6S 0.00000 -1.13109 -9.97492 0.00000 0.00000
|
|
57 7PX 0.05206 0.00000 0.00000 0.01324 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.01324
|
|
59 7PZ 0.00000 0.02524 0.10526 0.00000 0.00000
|
|
60 8PX -0.51848 0.00000 0.00000 -0.19200 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 -0.19200
|
|
62 8PZ 0.00000 1.43631 -2.74958 0.00000 0.00000
|
|
63 9PX -0.03778 0.00000 0.00000 -0.04674 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 -0.04674
|
|
65 9PZ 0.00000 -0.06786 -0.05325 0.00000 0.00000
|
|
66 10PX -6.15836 0.00000 0.00000 -0.00972 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 -0.00972
|
|
68 10PZ 0.00000 -3.00723 -14.60717 0.00000 0.00000
|
|
69 11PX -0.75122 0.00000 0.00000 0.04598 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.04598
|
|
71 11PZ 0.00000 -0.83527 -1.73833 0.00000 0.00000
|
|
72 12D 0 0.00000 -0.34690 -3.46670 0.00000 0.00000
|
|
73 12D+1 -2.54589 0.00000 0.00000 0.69062 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.69062
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 -0.41059 -0.05917 0.00000 0.00000
|
|
78 13D+1 -0.15217 0.00000 0.00000 -0.75423 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 -0.75423
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 -2.04177 -2.68179 0.00000 0.00000
|
|
83 14D+1 -2.74028 0.00000 0.00000 -0.15597 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 -0.15597
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.02401 -0.02879 0.00000 0.00000
|
|
88 15F+1 0.08066 0.00000 0.00000 -0.41576 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 -0.41576
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -1.05836 -1.02448 0.00000 0.00000
|
|
95 16F+1 -1.86292 0.00000 0.00000 0.47727 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.47727
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
(DLTG)-- (DLTG)-- (SGG)--V (DLTU)-- (DLTU)--
|
|
Eigenvalues -- 1.64214 1.64214 1.68156 1.72240 1.72240
|
|
1 1 P 1S 0.00000 0.00000 0.03971 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.05157 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 1.01256 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.64434 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.36581 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -0.56330 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.02962 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.58815 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.16933 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 1.55866 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.21980 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -1.14049 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 -0.78071 0.00000 0.00000 1.13901 0.00000
|
|
26 12D-2 0.00000 -0.78071 0.00000 0.00000 1.13901
|
|
27 13D 0 0.00000 0.00000 0.50749 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.89513 0.00000 0.00000 -0.95396 0.00000
|
|
31 13D-2 0.00000 0.89513 0.00000 0.00000 -0.95396
|
|
32 14D 0 0.00000 0.00000 -0.62368 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.27954 0.00000 0.00000 -0.33445 0.00000
|
|
36 14D-2 0.00000 0.27954 0.00000 0.00000 -0.33445
|
|
37 15F 0 0.00000 0.00000 -0.53093 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 -0.20232 0.00000 0.00000 -0.05233 0.00000
|
|
41 15F-2 0.00000 -0.20232 0.00000 0.00000 -0.05233
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.91120 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.07060 0.00000 0.00000 -0.29371 0.00000
|
|
48 16F-2 0.00000 0.07060 0.00000 0.00000 -0.29371
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00000 0.03971 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 0.05157 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 1.01256 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 0.64434 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 0.36581 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 -0.56330 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 -0.02962 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.58815 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.16933 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 -1.55866 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 -0.21980 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 -1.14049 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 -0.78071 0.00000 0.00000 -1.13901 0.00000
|
|
76 12D-2 0.00000 -0.78071 0.00000 0.00000 -1.13901
|
|
77 13D 0 0.00000 0.00000 0.50749 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.89513 0.00000 0.00000 0.95396 0.00000
|
|
81 13D-2 0.00000 0.89513 0.00000 0.00000 0.95396
|
|
82 14D 0 0.00000 0.00000 -0.62368 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.27954 0.00000 0.00000 0.33445 0.00000
|
|
86 14D-2 0.00000 0.27954 0.00000 0.00000 0.33445
|
|
87 15F 0 0.00000 0.00000 0.53093 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.20232 0.00000 0.00000 -0.05233 0.00000
|
|
91 15F-2 0.00000 0.20232 0.00000 0.00000 -0.05233
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 -0.91120 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 -0.07060 0.00000 0.00000 -0.29371 0.00000
|
|
98 16F-2 0.00000 -0.07060 0.00000 0.00000 -0.29371
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
(DLTG)-- (DLTG)-- (SGU)--V (PHIU)-- (PHIU)--
|
|
Eigenvalues -- 1.76223 1.76223 1.81378 1.83655 1.83655
|
|
1 1 P 1S 0.00000 0.00000 -0.00415 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.09718 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.03347 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.52558 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 11.38078 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 5.99582 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.01656 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -1.74551 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.04370 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 -7.92137 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -1.01796 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 2.61831 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.21746 0.00000 0.00000 0.00000
|
|
26 12D-2 -0.21746 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.74646 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.24244 0.00000 0.00000 0.00000
|
|
31 13D-2 0.24244 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 1.03974 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.02546 0.00000 0.00000 0.00000
|
|
36 14D-2 0.02546 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 -0.63480 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.78848 0.00000 0.00000 0.00000
|
|
41 15F-2 0.78848 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.84743
|
|
43 15F-3 0.00000 0.00000 0.00000 0.84743 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.14531 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 -0.45600 0.00000 0.00000 0.00000
|
|
48 16F-2 -0.45600 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.38758
|
|
50 16F-3 0.00000 0.00000 0.00000 -0.38758 0.00000
|
|
51 2 P 1S 0.00000 0.00000 0.00415 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 -0.09718 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 -0.03347 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 0.52558 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 -11.38078 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 -5.99582 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 -0.01656 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 -1.74551 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.04370 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 -7.92137 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 -1.01796 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 -2.61831 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 -0.21746 0.00000 0.00000 0.00000
|
|
76 12D-2 -0.21746 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.74646 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.24244 0.00000 0.00000 0.00000
|
|
81 13D-2 0.24244 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 -1.03974 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.02546 0.00000 0.00000 0.00000
|
|
86 14D-2 0.02546 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 -0.63480 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 -0.78848 0.00000 0.00000 0.00000
|
|
91 15F-2 -0.78848 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.84743
|
|
93 15F-3 0.00000 0.00000 0.00000 0.84743 0.00000
|
|
94 16F 0 0.00000 0.00000 -0.14531 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.45600 0.00000 0.00000 0.00000
|
|
98 16F-2 0.45600 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 -0.38758
|
|
100 16F-3 0.00000 0.00000 0.00000 -0.38758 0.00000
|
|
81 82 83 84 85
|
|
(PIG)--V (PIG)--V (PHIG)-- (PHIG)-- (PIU)--V
|
|
Eigenvalues -- 1.87803 1.87803 1.93528 1.93528 1.95767
|
|
1 1 P 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 7PX 0.00000 -0.14193 0.00000 0.00000 -0.07228
|
|
8 7PY -0.14193 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.22603 0.00000 0.00000 -0.23330
|
|
11 8PY 0.22603 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.30086 0.00000 0.00000 0.20552
|
|
14 9PY 0.30086 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 4.29784 0.00000 0.00000 0.29499
|
|
17 10PY 4.29784 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.05593 0.00000 0.00000 -0.09228
|
|
20 11PY 0.05593 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 -2.89857 0.00000 0.00000 -0.50052
|
|
24 12D-1 -2.89857 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.92879 0.00000 0.00000 0.58784
|
|
29 13D-1 0.92879 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 -1.38739 0.00000 0.00000 0.37711
|
|
34 14D-1 -1.38739 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.39354 0.00000 0.00000 0.66464
|
|
39 15F-1 0.39354 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.88788 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.88788 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 1.04968 0.00000 0.00000 -0.46945
|
|
46 16F-1 1.04968 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 -0.52924 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 -0.52924 0.00000
|
|
51 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.14193 0.00000 0.00000 -0.07228
|
|
58 7PY 0.14193 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 -0.22603 0.00000 0.00000 -0.23330
|
|
61 8PY -0.22603 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 -0.30086 0.00000 0.00000 0.20552
|
|
64 9PY -0.30086 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 -4.29784 0.00000 0.00000 0.29499
|
|
67 10PY -4.29784 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 -0.05593 0.00000 0.00000 -0.09228
|
|
70 11PY -0.05593 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 -2.89857 0.00000 0.00000 0.50052
|
|
74 12D-1 -2.89857 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.92879 0.00000 0.00000 -0.58784
|
|
79 13D-1 0.92879 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 -1.38739 0.00000 0.00000 -0.37711
|
|
84 14D-1 -1.38739 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 -0.39354 0.00000 0.00000 0.66464
|
|
89 15F-1 -0.39354 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 -0.88788 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 -0.88788 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 -1.04968 0.00000 0.00000 -0.46945
|
|
96 16F-1 -1.04968 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.52924 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.52924 0.00000
|
|
86 87 88 89 90
|
|
(PIU)--V (SGG)--V (DLTU)-- (DLTU)-- (PIG)--V
|
|
Eigenvalues -- 1.95767 2.04355 2.14154 2.14154 2.29673
|
|
1 1 P 1S 0.00000 0.04855 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.06148 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 1.26503 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.74499 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.61047 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 -0.78385 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY -0.07228 0.00000 0.00000 0.00000 0.22842
|
|
9 7PZ 0.00000 -0.29322 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY -0.23330 0.00000 0.00000 0.00000 0.61332
|
|
12 8PZ 0.00000 -1.74906 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.20552 0.00000 0.00000 0.00000 -0.57302
|
|
15 9PZ 0.00000 0.61839 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.29499 0.00000 0.00000 0.00000 2.23938
|
|
18 10PZ 0.00000 2.53633 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY -0.09228 0.00000 0.00000 0.00000 0.44292
|
|
21 11PZ 0.00000 0.12799 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 -1.43136 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 -0.50052 0.00000 0.00000 0.00000 -1.04857
|
|
25 12D+2 0.00000 0.00000 0.00000 0.13172 0.00000
|
|
26 12D-2 0.00000 0.00000 0.13172 0.00000 0.00000
|
|
27 13D 0 0.00000 0.73018 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.58784 0.00000 0.00000 0.00000 0.54170
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.07967 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.07967 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.91960 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.37711 0.00000 0.00000 0.00000 -1.12418
|
|
35 14D+2 0.00000 0.00000 0.00000 0.42292 0.00000
|
|
36 14D-2 0.00000 0.00000 0.42292 0.00000 0.00000
|
|
37 15F 0 0.00000 0.50349 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.66464 0.00000 0.00000 0.00000 -0.90763
|
|
40 15F+2 0.00000 0.00000 0.00000 0.99183 0.00000
|
|
41 15F-2 0.00000 0.00000 0.99183 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.52959 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 -0.46945 0.00000 0.00000 0.00000 0.99837
|
|
47 16F+2 0.00000 0.00000 0.00000 -0.79701 0.00000
|
|
48 16F-2 0.00000 0.00000 -0.79701 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.04855 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 0.06148 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 1.26503 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 0.74499 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 0.61047 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 -0.78385 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY -0.07228 0.00000 0.00000 0.00000 -0.22842
|
|
59 7PZ 0.00000 0.29322 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY -0.23330 0.00000 0.00000 0.00000 -0.61332
|
|
62 8PZ 0.00000 1.74906 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.20552 0.00000 0.00000 0.00000 0.57302
|
|
65 9PZ 0.00000 -0.61839 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.29499 0.00000 0.00000 0.00000 -2.23938
|
|
68 10PZ 0.00000 -2.53633 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY -0.09228 0.00000 0.00000 0.00000 -0.44292
|
|
71 11PZ 0.00000 -0.12799 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 -1.43136 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.50052 0.00000 0.00000 0.00000 -1.04857
|
|
75 12D+2 0.00000 0.00000 0.00000 -0.13172 0.00000
|
|
76 12D-2 0.00000 0.00000 -0.13172 0.00000 0.00000
|
|
77 13D 0 0.00000 0.73018 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 -0.58784 0.00000 0.00000 0.00000 0.54170
|
|
80 13D+2 0.00000 0.00000 0.00000 0.07967 0.00000
|
|
81 13D-2 0.00000 0.00000 0.07967 0.00000 0.00000
|
|
82 14D 0 0.00000 -0.91960 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 -0.37711 0.00000 0.00000 0.00000 -1.12418
|
|
85 14D+2 0.00000 0.00000 0.00000 -0.42292 0.00000
|
|
86 14D-2 0.00000 0.00000 -0.42292 0.00000 0.00000
|
|
87 15F 0 0.00000 -0.50349 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.66464 0.00000 0.00000 0.00000 0.90763
|
|
90 15F+2 0.00000 0.00000 0.00000 0.99183 0.00000
|
|
91 15F-2 0.00000 0.00000 0.99183 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.52959 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 -0.46945 0.00000 0.00000 0.00000 -0.99837
|
|
97 16F+2 0.00000 0.00000 0.00000 -0.79701 0.00000
|
|
98 16F-2 0.00000 0.00000 -0.79701 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
(PIG)--V (PIU)--V (PIU)--V (SGU)--V (PIG)--V
|
|
Eigenvalues -- 2.29673 2.32732 2.32732 2.38697 2.72747
|
|
1 1 P 1S 0.00000 0.00000 0.00000 -0.01695 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.17353 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.05275 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.12426 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.50769 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.62106 0.00000
|
|
7 7PX 0.22842 0.00000 0.51014 0.00000 0.00000
|
|
8 7PY 0.00000 0.51014 0.00000 0.00000 0.46312
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.14296 0.00000
|
|
10 8PX 0.61332 0.00000 1.43859 0.00000 0.00000
|
|
11 8PY 0.00000 1.43859 0.00000 0.00000 2.04133
|
|
12 8PZ 0.00000 0.00000 0.00000 0.52687 0.00000
|
|
13 9PX -0.57302 0.00000 -1.34068 0.00000 0.00000
|
|
14 9PY 0.00000 -1.34068 0.00000 0.00000 -1.34665
|
|
15 9PZ 0.00000 0.00000 0.00000 0.27942 0.00000
|
|
16 10PX 2.23938 0.00000 -0.58264 0.00000 0.00000
|
|
17 10PY 0.00000 -0.58264 0.00000 0.00000 0.10047
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.54918 0.00000
|
|
19 11PX 0.44292 0.00000 0.14364 0.00000 0.00000
|
|
20 11PY 0.00000 0.14364 0.00000 0.00000 -0.09681
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.13958 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.06565 0.00000
|
|
23 12D+1 -1.04857 0.00000 -0.01635 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.01635 0.00000 0.00000 -1.63603
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.75242 0.00000
|
|
28 13D+1 0.54170 0.00000 0.05754 0.00000 0.00000
|
|
29 13D-1 0.00000 0.05754 0.00000 0.00000 0.11509
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.32230 0.00000
|
|
33 14D+1 -1.12418 0.00000 0.10794 0.00000 0.00000
|
|
34 14D-1 0.00000 0.10794 0.00000 0.00000 0.17492
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 1.04546 0.00000
|
|
38 15F+1 -0.90763 0.00000 0.14390 0.00000 0.00000
|
|
39 15F-1 0.00000 0.14390 0.00000 0.00000 0.78387
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 -0.67139 0.00000
|
|
45 16F+1 0.99837 0.00000 -0.28856 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.28856 0.00000 0.00000 0.32270
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00000 0.00000 0.01695 0.00000
|
|
52 2S 0.00000 0.00000 0.00000 -0.17353 0.00000
|
|
53 3S 0.00000 0.00000 0.00000 0.05275 0.00000
|
|
54 4S 0.00000 0.00000 0.00000 0.12426 0.00000
|
|
55 5S 0.00000 0.00000 0.00000 -0.50769 0.00000
|
|
56 6S 0.00000 0.00000 0.00000 -0.62106 0.00000
|
|
57 7PX -0.22842 0.00000 0.51014 0.00000 0.00000
|
|
58 7PY 0.00000 0.51014 0.00000 0.00000 -0.46312
|
|
59 7PZ 0.00000 0.00000 0.00000 -0.14296 0.00000
|
|
60 8PX -0.61332 0.00000 1.43859 0.00000 0.00000
|
|
61 8PY 0.00000 1.43859 0.00000 0.00000 -2.04133
|
|
62 8PZ 0.00000 0.00000 0.00000 0.52687 0.00000
|
|
63 9PX 0.57302 0.00000 -1.34068 0.00000 0.00000
|
|
64 9PY 0.00000 -1.34068 0.00000 0.00000 1.34665
|
|
65 9PZ 0.00000 0.00000 0.00000 0.27942 0.00000
|
|
66 10PX -2.23938 0.00000 -0.58264 0.00000 0.00000
|
|
67 10PY 0.00000 -0.58264 0.00000 0.00000 -0.10047
|
|
68 10PZ 0.00000 0.00000 0.00000 -0.54918 0.00000
|
|
69 11PX -0.44292 0.00000 0.14364 0.00000 0.00000
|
|
70 11PY 0.00000 0.14364 0.00000 0.00000 0.09681
|
|
71 11PZ 0.00000 0.00000 0.00000 -0.13958 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 -0.06565 0.00000
|
|
73 12D+1 -1.04857 0.00000 0.01635 0.00000 0.00000
|
|
74 12D-1 0.00000 0.01635 0.00000 0.00000 -1.63603
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.75242 0.00000
|
|
78 13D+1 0.54170 0.00000 -0.05754 0.00000 0.00000
|
|
79 13D-1 0.00000 -0.05754 0.00000 0.00000 0.11509
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 -0.32230 0.00000
|
|
83 14D+1 -1.12418 0.00000 -0.10794 0.00000 0.00000
|
|
84 14D-1 0.00000 -0.10794 0.00000 0.00000 0.17492
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 1.04546 0.00000
|
|
88 15F+1 0.90763 0.00000 0.14390 0.00000 0.00000
|
|
89 15F-1 0.00000 0.14390 0.00000 0.00000 -0.78387
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 -0.67139 0.00000
|
|
95 16F+1 -0.99837 0.00000 -0.28856 0.00000 0.00000
|
|
96 16F-1 0.00000 -0.28856 0.00000 0.00000 -0.32270
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
(PIG)--V (SGG)--V (SGU)--V (SGG)--V (SGU)--V
|
|
Eigenvalues -- 2.72747 2.93565 3.32682 4.36530 5.02431
|
|
1 1 P 1S 0.00000 -0.02771 -0.00770 0.07080 0.06395
|
|
2 2S 0.00000 -0.14645 -0.93747 2.58988 2.37551
|
|
3 3S 0.00000 -0.91632 -1.74989 5.64106 4.93020
|
|
4 4S 0.00000 -0.21233 0.33032 -2.52142 -3.38746
|
|
5 5S 0.00000 1.12471 24.83725 -1.00280 2.32986
|
|
6 6S 0.00000 -0.29652 7.34650 -0.65330 1.51686
|
|
7 7PX 0.46312 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.44769 -0.61641 -0.09112 -0.36233
|
|
10 8PX 2.04133 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.82146 -5.81767 -1.58927 -4.37674
|
|
13 9PX -1.34665 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 1.35894 1.84141 0.09823 1.19164
|
|
16 10PX 0.10047 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.08987 -14.22966 3.32636 -1.80773
|
|
19 11PX -0.09681 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.19109 -1.24093 0.59329 -0.24282
|
|
22 12D 0 0.00000 0.86077 4.18119 -1.44874 2.24030
|
|
23 12D+1 -1.63603 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.48507 0.12606 0.42454 0.49200
|
|
28 13D+1 0.11509 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.31995 2.48009 -1.78635 0.00745
|
|
33 14D+1 0.17492 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.52257 -0.70391 0.05051 -0.73913
|
|
38 15F+1 0.78387 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.04608 -0.62939 1.18728 -0.31766
|
|
45 16F+1 0.32270 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 -0.02771 0.00770 0.07080 -0.06395
|
|
52 2S 0.00000 -0.14645 0.93747 2.58988 -2.37551
|
|
53 3S 0.00000 -0.91632 1.74989 5.64106 -4.93020
|
|
54 4S 0.00000 -0.21233 -0.33032 -2.52142 3.38746
|
|
55 5S 0.00000 1.12471 -24.83725 -1.00280 -2.32986
|
|
56 6S 0.00000 -0.29652 -7.34650 -0.65330 -1.51686
|
|
57 7PX -0.46312 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.44769 -0.61641 0.09112 -0.36233
|
|
60 8PX -2.04133 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.82146 -5.81767 1.58927 -4.37674
|
|
63 9PX 1.34665 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 -1.35894 1.84141 -0.09823 1.19164
|
|
66 10PX -0.10047 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 -0.08987 -14.22966 -3.32636 -1.80773
|
|
69 11PX 0.09681 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 -0.19109 -1.24093 -0.59329 -0.24282
|
|
72 12D 0 0.00000 0.86077 -4.18119 -1.44874 -2.24030
|
|
73 12D+1 -1.63603 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 -0.48507 -0.12606 0.42454 -0.49200
|
|
78 13D+1 0.11509 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 -0.31995 -2.48009 -1.78635 -0.00745
|
|
83 14D+1 0.17492 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.52257 -0.70391 -0.05051 -0.73913
|
|
88 15F+1 -0.78387 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.04608 -0.62939 -1.18728 -0.31766
|
|
95 16F+1 -0.32270 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 P 1S 1.08163
|
|
2 2S -0.29438 1.06510
|
|
3 3S 0.04561 -0.17238 0.33838
|
|
4 4S -0.01272 0.04203 0.03943 0.00859
|
|
5 5S 0.02458 -0.09543 0.21149 0.02604 0.15514
|
|
6 6S -0.00165 0.00671 -0.01504 -0.00191 -0.00486
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00237 0.00982 -0.02045 -0.00433 -0.03336
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00661 -0.02718 0.06025 0.00907 0.10022
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00207 -0.00804 0.01669 0.00244 0.03016
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00676 -0.02644 0.05140 0.00670 0.06022
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00090 -0.00352 0.00743 0.00091 0.00504
|
|
22 12D 0 0.00022 -0.00065 0.00239 0.00016 -0.00170
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00069 -0.00251 0.00403 0.00020 -0.00416
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00068 0.00246 -0.00397 -0.00041 -0.00186
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00032 0.00116 -0.00253 -0.00025 -0.00017
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00020 -0.00071 0.00107 0.00009 -0.00046
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00014 -0.00065 -0.00004 -0.00038 -0.00179
|
|
52 2S -0.00065 0.00275 -0.00041 0.00155 0.00603
|
|
53 3S -0.00004 -0.00041 -0.00944 -0.00503 -0.02435
|
|
54 4S -0.00038 0.00155 -0.00503 -0.00109 -0.00505
|
|
55 5S -0.00179 0.00603 -0.02435 -0.00505 -0.00523
|
|
56 6S 0.00222 -0.00911 0.01944 0.00258 0.01853
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ -0.00406 0.01516 -0.03204 -0.00379 0.01211
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00770 -0.02855 0.06177 0.00683 -0.01753
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00236 -0.00860 0.01837 0.00198 -0.00524
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00236 -0.00885 0.01820 0.00215 -0.01314
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00022 -0.00097 0.00238 0.00037 0.00162
|
|
72 12D 0 0.00098 -0.00402 0.00909 0.00102 0.00280
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00148 -0.00557 0.01162 0.00121 0.00100
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00022 0.00068 -0.00131 -0.00010 -0.00007
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00035 -0.00136 0.00294 0.00030 0.00045
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.00017 0.00047 -0.00047 -0.00001 0.00086
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00318
|
|
7 7PX 0.00000 0.94505
|
|
8 7PY 0.00000 0.00000 0.94505
|
|
9 7PZ -0.00444 0.00000 0.00000 0.96349
|
|
10 8PX 0.00000 -0.05650 0.00000 0.00000 0.11706
|
|
11 8PY 0.00000 0.00000 -0.05650 0.00000 0.00000
|
|
12 8PZ 0.00921 0.00000 0.00000 -0.08971 0.00000
|
|
13 9PX 0.00000 0.06121 0.00000 0.00000 0.03177
|
|
14 9PY 0.00000 0.00000 0.06121 0.00000 0.00000
|
|
15 9PZ 0.00290 0.00000 0.00000 0.04788 0.00000
|
|
16 10PX 0.00000 -0.03278 0.00000 0.00000 0.07979
|
|
17 10PY 0.00000 0.00000 -0.03278 0.00000 0.00000
|
|
18 10PZ 0.00378 0.00000 0.00000 -0.04150 0.00000
|
|
19 11PX 0.00000 -0.00232 0.00000 0.00000 0.00455
|
|
20 11PY 0.00000 0.00000 -0.00232 0.00000 0.00000
|
|
21 11PZ -0.00038 0.00000 0.00000 -0.00093 0.00000
|
|
22 12D 0 -0.00029 0.00000 0.00000 0.00611 0.00000
|
|
23 12D+1 0.00000 0.00825 0.00000 0.00000 -0.01630
|
|
24 12D-1 0.00000 0.00000 0.00825 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00107 0.00000 0.00000 0.00804 0.00000
|
|
28 13D+1 0.00000 0.00570 0.00000 0.00000 -0.01296
|
|
29 13D-1 0.00000 0.00000 0.00570 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00024 0.00000 0.00000 -0.00044 0.00000
|
|
33 14D+1 0.00000 0.00145 0.00000 0.00000 -0.00436
|
|
34 14D-1 0.00000 0.00000 0.00145 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00026 0.00000 0.00000 -0.00176 0.00000
|
|
38 15F+1 0.00000 -0.00208 0.00000 0.00000 0.00418
|
|
39 15F-1 0.00000 0.00000 -0.00208 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.00030 0.00000 0.00000 0.00099 0.00000
|
|
45 16F+1 0.00000 -0.00043 0.00000 0.00000 0.00069
|
|
46 16F-1 0.00000 0.00000 -0.00043 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00222 0.00000 0.00000 0.00406 0.00000
|
|
52 2S -0.00911 0.00000 0.00000 -0.01516 0.00000
|
|
53 3S 0.01944 0.00000 0.00000 0.03204 0.00000
|
|
54 4S 0.00258 0.00000 0.00000 0.00379 0.00000
|
|
55 5S 0.01853 0.00000 0.00000 -0.01211 0.00000
|
|
56 6S -0.00024 0.00000 0.00000 -0.01049 0.00000
|
|
57 7PX 0.00000 0.02243 0.00000 0.00000 -0.05044
|
|
58 7PY 0.00000 0.00000 0.02243 0.00000 0.00000
|
|
59 7PZ 0.01049 0.00000 0.00000 -0.03025 0.00000
|
|
60 8PX 0.00000 -0.05044 0.00000 0.00000 0.11702
|
|
61 8PY 0.00000 0.00000 -0.05044 0.00000 0.00000
|
|
62 8PZ -0.02133 0.00000 0.00000 0.06368 0.00000
|
|
63 9PX 0.00000 -0.01432 0.00000 0.00000 0.03227
|
|
64 9PY 0.00000 0.00000 -0.01432 0.00000 0.00000
|
|
65 9PZ -0.00631 0.00000 0.00000 0.02025 0.00000
|
|
66 10PX 0.00000 -0.03503 0.00000 0.00000 0.07980
|
|
67 10PY 0.00000 0.00000 -0.03503 0.00000 0.00000
|
|
68 10PZ -0.01069 0.00000 0.00000 0.02443 0.00000
|
|
69 11PX 0.00000 -0.00218 0.00000 0.00000 0.00455
|
|
70 11PY 0.00000 0.00000 -0.00218 0.00000 0.00000
|
|
71 11PZ -0.00059 0.00000 0.00000 -0.00065 0.00000
|
|
72 12D 0 -0.00096 0.00000 0.00000 0.00180 0.00000
|
|
73 12D+1 0.00000 -0.00591 0.00000 0.00000 0.01628
|
|
74 12D-1 0.00000 0.00000 -0.00591 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 -0.00183 0.00000 0.00000 0.00702 0.00000
|
|
78 13D+1 0.00000 -0.00567 0.00000 0.00000 0.01296
|
|
79 13D-1 0.00000 0.00000 -0.00567 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00003 0.00000 0.00000 -0.00209 0.00000
|
|
83 14D+1 0.00000 -0.00227 0.00000 0.00000 0.00437
|
|
84 14D-1 0.00000 0.00000 -0.00227 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 -0.00030 0.00000 0.00000 0.00163 0.00000
|
|
88 15F+1 0.00000 -0.00156 0.00000 0.00000 0.00417
|
|
89 15F-1 0.00000 0.00000 -0.00156 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00024 0.00000 0.00000 -0.00184 0.00000
|
|
95 16F+1 0.00000 0.00029 0.00000 0.00000 0.00069
|
|
96 16F-1 0.00000 0.00000 0.00029 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 8PY 0.11706
|
|
12 8PZ 0.00000 0.18374
|
|
13 9PX 0.00000 0.00000 0.01501
|
|
14 9PY 0.03177 0.00000 0.00000 0.01501
|
|
15 9PZ 0.00000 0.05516 0.00000 0.00000 0.02266
|
|
16 10PX 0.00000 0.00000 0.02213 0.00000 0.00000
|
|
17 10PY 0.07979 0.00000 0.00000 0.02213 0.00000
|
|
18 10PZ 0.00000 0.08668 0.00000 0.00000 0.02594
|
|
19 11PX 0.00000 0.00000 0.00122 0.00000 0.00000
|
|
20 11PY 0.00455 0.00000 0.00000 0.00122 0.00000
|
|
21 11PZ 0.00000 0.00245 0.00000 0.00000 0.00071
|
|
22 12D 0 0.00000 -0.00866 0.00000 0.00000 -0.00248
|
|
23 12D+1 0.00000 0.00000 -0.00439 0.00000 0.00000
|
|
24 12D-1 -0.01630 0.00000 0.00000 -0.00439 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.01787 0.00000 0.00000 -0.00548
|
|
28 13D+1 0.00000 0.00000 -0.00356 0.00000 0.00000
|
|
29 13D-1 -0.01296 0.00000 0.00000 -0.00356 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00101 0.00000 0.00000 0.00034
|
|
33 14D+1 0.00000 0.00000 -0.00124 0.00000 0.00000
|
|
34 14D-1 -0.00436 0.00000 0.00000 -0.00124 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00349 0.00000 0.00000 0.00107
|
|
38 15F+1 0.00000 0.00000 0.00113 0.00000 0.00000
|
|
39 15F-1 0.00418 0.00000 0.00000 0.00113 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.00290 0.00000 0.00000 -0.00092
|
|
45 16F+1 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
46 16F-1 0.00069 0.00000 0.00000 0.00018 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 -0.00770 0.00000 0.00000 -0.00236
|
|
52 2S 0.00000 0.02855 0.00000 0.00000 0.00860
|
|
53 3S 0.00000 -0.06177 0.00000 0.00000 -0.01837
|
|
54 4S 0.00000 -0.00683 0.00000 0.00000 -0.00198
|
|
55 5S 0.00000 0.01753 0.00000 0.00000 0.00524
|
|
56 6S 0.00000 0.02133 0.00000 0.00000 0.00631
|
|
57 7PX 0.00000 0.00000 -0.01432 0.00000 0.00000
|
|
58 7PY -0.05044 0.00000 0.00000 -0.01432 0.00000
|
|
59 7PZ 0.00000 0.06368 0.00000 0.00000 0.02025
|
|
60 8PX 0.00000 0.00000 0.03227 0.00000 0.00000
|
|
61 8PY 0.11702 0.00000 0.00000 0.03227 0.00000
|
|
62 8PZ 0.00000 -0.14085 0.00000 0.00000 -0.04346
|
|
63 9PX 0.00000 0.00000 0.00882 0.00000 0.00000
|
|
64 9PY 0.03227 0.00000 0.00000 0.00882 0.00000
|
|
65 9PZ 0.00000 -0.04346 0.00000 0.00000 -0.01330
|
|
66 10PX 0.00000 0.00000 0.02195 0.00000 0.00000
|
|
67 10PY 0.07980 0.00000 0.00000 0.02195 0.00000
|
|
68 10PZ 0.00000 -0.06221 0.00000 0.00000 -0.01944
|
|
69 11PX 0.00000 0.00000 0.00124 0.00000 0.00000
|
|
70 11PY 0.00455 0.00000 0.00000 0.00124 0.00000
|
|
71 11PZ 0.00000 0.00099 0.00000 0.00000 0.00027
|
|
72 12D 0 0.00000 -0.00628 0.00000 0.00000 -0.00207
|
|
73 12D+1 0.00000 0.00000 0.00458 0.00000 0.00000
|
|
74 12D-1 0.01628 0.00000 0.00000 0.00458 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 -0.01520 0.00000 0.00000 -0.00471
|
|
78 13D+1 0.00000 0.00000 0.00357 0.00000 0.00000
|
|
79 13D-1 0.01296 0.00000 0.00000 0.00357 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00196 0.00000 0.00000 0.00051
|
|
83 14D+1 0.00000 0.00000 0.00117 0.00000 0.00000
|
|
84 14D-1 0.00437 0.00000 0.00000 0.00117 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 -0.00334 0.00000 0.00000 -0.00103
|
|
88 15F+1 0.00000 0.00000 0.00117 0.00000 0.00000
|
|
89 15F-1 0.00417 0.00000 0.00000 0.00117 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00311 0.00000 0.00000 0.00092
|
|
95 16F+1 0.00000 0.00000 0.00024 0.00000 0.00000
|
|
96 16F-1 0.00069 0.00000 0.00000 0.00024 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 10PX 0.05442
|
|
17 10PY 0.00000 0.05442
|
|
18 10PZ 0.00000 0.00000 0.04289
|
|
19 11PX 0.00310 0.00000 0.00000 0.00018
|
|
20 11PY 0.00000 0.00310 0.00000 0.00000 0.00018
|
|
21 11PZ 0.00000 0.00000 0.00158 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.00352 0.00000 0.00000
|
|
23 12D+1 -0.01110 0.00000 0.00000 -0.00063 0.00000
|
|
24 12D-1 0.00000 -0.01110 0.00000 0.00000 -0.00063
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.00755 0.00000 0.00000
|
|
28 13D+1 -0.00884 0.00000 0.00000 -0.00050 0.00000
|
|
29 13D-1 0.00000 -0.00884 0.00000 0.00000 -0.00050
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
33 14D+1 -0.00298 0.00000 0.00000 -0.00017 0.00000
|
|
34 14D-1 0.00000 -0.00298 0.00000 0.00000 -0.00017
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00133 0.00000 0.00000
|
|
38 15F+1 0.00285 0.00000 0.00000 0.00016 0.00000
|
|
39 15F-1 0.00000 0.00285 0.00000 0.00000 0.00016
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.00124 0.00000 0.00000
|
|
45 16F+1 0.00047 0.00000 0.00000 0.00003 0.00000
|
|
46 16F-1 0.00000 0.00047 0.00000 0.00000 0.00003
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00000 -0.00236 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 0.00885 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 -0.01820 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 -0.00215 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 0.01314 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 0.01069 0.00000 0.00000
|
|
57 7PX -0.03503 0.00000 0.00000 -0.00218 0.00000
|
|
58 7PY 0.00000 -0.03503 0.00000 0.00000 -0.00218
|
|
59 7PZ 0.00000 0.00000 0.02443 0.00000 0.00000
|
|
60 8PX 0.07980 0.00000 0.00000 0.00455 0.00000
|
|
61 8PY 0.00000 0.07980 0.00000 0.00000 0.00455
|
|
62 8PZ 0.00000 0.00000 -0.06221 0.00000 0.00000
|
|
63 9PX 0.02195 0.00000 0.00000 0.00124 0.00000
|
|
64 9PY 0.00000 0.02195 0.00000 0.00000 0.00124
|
|
65 9PZ 0.00000 0.00000 -0.01944 0.00000 0.00000
|
|
66 10PX 0.05441 0.00000 0.00000 0.00310 0.00000
|
|
67 10PY 0.00000 0.05441 0.00000 0.00000 0.00310
|
|
68 10PZ 0.00000 0.00000 -0.02891 0.00000 0.00000
|
|
69 11PX 0.00310 0.00000 0.00000 0.00018 0.00000
|
|
70 11PY 0.00000 0.00310 0.00000 0.00000 0.00018
|
|
71 11PZ 0.00000 0.00000 0.00038 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 -0.00216 0.00000 0.00000
|
|
73 12D+1 0.01111 0.00000 0.00000 0.00063 0.00000
|
|
74 12D-1 0.00000 0.01111 0.00000 0.00000 0.00063
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 -0.00603 0.00000 0.00000
|
|
78 13D+1 0.00884 0.00000 0.00000 0.00050 0.00000
|
|
79 13D-1 0.00000 0.00884 0.00000 0.00000 0.00050
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00068 0.00000 0.00000
|
|
83 14D+1 0.00298 0.00000 0.00000 0.00017 0.00000
|
|
84 14D-1 0.00000 0.00298 0.00000 0.00000 0.00017
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 -0.00125 0.00000 0.00000
|
|
88 15F+1 0.00285 0.00000 0.00000 0.00016 0.00000
|
|
89 15F-1 0.00000 0.00285 0.00000 0.00000 0.00016
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00136 0.00000 0.00000
|
|
95 16F+1 0.00047 0.00000 0.00000 0.00003 0.00000
|
|
96 16F-1 0.00000 0.00047 0.00000 0.00000 0.00003
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 11PZ 0.00018
|
|
22 12D 0 -0.00004 0.00061
|
|
23 12D+1 0.00000 0.00000 0.00227
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00227
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00006 0.00110 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00180 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00180 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00007 -0.00013 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00061 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00061 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00002 -0.00026 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 -0.00058 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.00058 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00001 0.00016 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S -0.00022 0.00098 0.00000 0.00000 0.00000
|
|
52 2S 0.00097 -0.00402 0.00000 0.00000 0.00000
|
|
53 3S -0.00238 0.00909 0.00000 0.00000 0.00000
|
|
54 4S -0.00037 0.00102 0.00000 0.00000 0.00000
|
|
55 5S -0.00162 0.00280 0.00000 0.00000 0.00000
|
|
56 6S 0.00059 -0.00096 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00591 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00591 0.00000
|
|
59 7PZ -0.00065 -0.00180 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 -0.01628 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 -0.01628 0.00000
|
|
62 8PZ 0.00099 0.00628 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 -0.00458 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 -0.00458 0.00000
|
|
65 9PZ 0.00027 0.00207 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 -0.01111 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 -0.01111 0.00000
|
|
68 10PZ 0.00038 0.00216 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 -0.00063 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 -0.00063 0.00000
|
|
71 11PZ 0.00010 -0.00015 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00015 0.00047 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 -0.00226 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 -0.00226 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00015 0.00096 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 -0.00180 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 -0.00180 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 -0.00019 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 -0.00061 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 -0.00061 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00003 0.00025 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 -0.00058 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 -0.00058 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00001 -0.00017 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 12D-2 0.00000
|
|
27 13D 0 0.00000 0.00213
|
|
28 13D+1 0.00000 0.00000 0.00144
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00144
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.00025 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00048 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00048 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.00048 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 -0.00046 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.00046 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00034 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00148 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 -0.00557 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 0.01162 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 0.00121 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 0.00100 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 -0.00183 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00567 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00567 0.00000
|
|
59 7PZ 0.00000 -0.00702 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 -0.01296 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 -0.01296 0.00000
|
|
62 8PZ 0.00000 0.01520 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 -0.00357 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 -0.00357 0.00000
|
|
65 9PZ 0.00000 0.00471 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 -0.00884 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 -0.00884 0.00000
|
|
68 10PZ 0.00000 0.00603 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 -0.00050 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 -0.00050 0.00000
|
|
71 11PZ 0.00000 -0.00015 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00096 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 -0.00180 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 -0.00180 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00197 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 -0.00144 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 -0.00144 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 -0.00030 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 -0.00048 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 -0.00048 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00047 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 -0.00046 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 -0.00046 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00035 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 13D-2 0.00000
|
|
32 14D 0 0.00000 0.00007
|
|
33 14D+1 0.00000 0.00000 0.00016
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00016
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00007 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.00016 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 -0.00022 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 0.00068 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 -0.00131 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 -0.00010 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00227 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00227 0.00000
|
|
59 7PZ 0.00000 0.00209 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 -0.00437 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 -0.00437 0.00000
|
|
62 8PZ 0.00000 -0.00196 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 -0.00117 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 -0.00117 0.00000
|
|
65 9PZ 0.00000 -0.00051 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 -0.00298 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 -0.00298 0.00000
|
|
68 10PZ 0.00000 -0.00068 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 -0.00017 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 -0.00019 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 -0.00061 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 -0.00061 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 -0.00030 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 -0.00048 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 -0.00048 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 -0.00016 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 -0.00016 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 14D-2 0.00000
|
|
37 15F 0 0.00000 0.00012
|
|
38 15F+1 0.00000 0.00000 0.00015
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00015
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 -0.00035 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 0.00136 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 -0.00294 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 -0.00030 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 -0.00045 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 0.00030 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 -0.00156 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 -0.00156 0.00000
|
|
59 7PZ 0.00000 0.00163 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00417 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00417 0.00000
|
|
62 8PZ 0.00000 -0.00334 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00117 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00117 0.00000
|
|
65 9PZ 0.00000 -0.00103 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00285 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00285 0.00000
|
|
68 10PZ 0.00000 -0.00125 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00016 0.00000
|
|
71 11PZ 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 -0.00025 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00058 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00058 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 -0.00047 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00046 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00046 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00008 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00016 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 -0.00012 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00008 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 15F-2 0.00000
|
|
42 15F+3 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00006
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
52 2S 0.00000 0.00000 0.00000 -0.00047 0.00000
|
|
53 3S 0.00000 0.00000 0.00000 0.00047 0.00000
|
|
54 4S 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
55 5S 0.00000 0.00000 0.00000 -0.00086 0.00000
|
|
56 6S 0.00000 0.00000 0.00000 -0.00024 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00029
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 -0.00184 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00069
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 0.00311 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00024
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.00092 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00047
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 0.00136 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00035 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 16F-1 0.00000
|
|
47 16F+2 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00029 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00069 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00024 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00047 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00008 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 2 P 1S 1.08163
|
|
52 2S -0.29438 1.06510
|
|
53 3S 0.04561 -0.17238 0.33838
|
|
54 4S -0.01272 0.04203 0.03943 0.00859
|
|
55 5S 0.02458 -0.09543 0.21149 0.02604 0.15514
|
|
56 6S -0.00165 0.00671 -0.01504 -0.00191 -0.00486
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00237 -0.00982 0.02045 0.00433 0.03336
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ -0.00661 0.02718 -0.06025 -0.00907 -0.10022
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ -0.00207 0.00804 -0.01669 -0.00244 -0.03016
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ -0.00676 0.02644 -0.05140 -0.00670 -0.06022
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ -0.00090 0.00352 -0.00743 -0.00091 -0.00504
|
|
72 12D 0 0.00022 -0.00065 0.00239 0.00016 -0.00170
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00069 -0.00251 0.00403 0.00020 -0.00416
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00068 0.00246 -0.00397 -0.00041 -0.00186
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00032 -0.00116 0.00253 0.00025 0.00017
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.00020 0.00071 -0.00107 -0.00009 0.00046
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 6S 0.00318
|
|
57 7PX 0.00000 0.94505
|
|
58 7PY 0.00000 0.00000 0.94505
|
|
59 7PZ 0.00444 0.00000 0.00000 0.96349
|
|
60 8PX 0.00000 -0.05650 0.00000 0.00000 0.11706
|
|
61 8PY 0.00000 0.00000 -0.05650 0.00000 0.00000
|
|
62 8PZ -0.00921 0.00000 0.00000 -0.08971 0.00000
|
|
63 9PX 0.00000 0.06121 0.00000 0.00000 0.03177
|
|
64 9PY 0.00000 0.00000 0.06121 0.00000 0.00000
|
|
65 9PZ -0.00290 0.00000 0.00000 0.04788 0.00000
|
|
66 10PX 0.00000 -0.03278 0.00000 0.00000 0.07979
|
|
67 10PY 0.00000 0.00000 -0.03278 0.00000 0.00000
|
|
68 10PZ -0.00378 0.00000 0.00000 -0.04150 0.00000
|
|
69 11PX 0.00000 -0.00232 0.00000 0.00000 0.00455
|
|
70 11PY 0.00000 0.00000 -0.00232 0.00000 0.00000
|
|
71 11PZ 0.00038 0.00000 0.00000 -0.00093 0.00000
|
|
72 12D 0 -0.00029 0.00000 0.00000 -0.00611 0.00000
|
|
73 12D+1 0.00000 -0.00825 0.00000 0.00000 0.01630
|
|
74 12D-1 0.00000 0.00000 -0.00825 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 -0.00107 0.00000 0.00000 -0.00804 0.00000
|
|
78 13D+1 0.00000 -0.00570 0.00000 0.00000 0.01296
|
|
79 13D-1 0.00000 0.00000 -0.00570 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00024 0.00000 0.00000 0.00044 0.00000
|
|
83 14D+1 0.00000 -0.00145 0.00000 0.00000 0.00436
|
|
84 14D-1 0.00000 0.00000 -0.00145 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 -0.00026 0.00000 0.00000 -0.00176 0.00000
|
|
88 15F+1 0.00000 -0.00208 0.00000 0.00000 0.00418
|
|
89 15F-1 0.00000 0.00000 -0.00208 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00030 0.00000 0.00000 0.00099 0.00000
|
|
95 16F+1 0.00000 -0.00043 0.00000 0.00000 0.00069
|
|
96 16F-1 0.00000 0.00000 -0.00043 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 8PY 0.11706
|
|
62 8PZ 0.00000 0.18374
|
|
63 9PX 0.00000 0.00000 0.01501
|
|
64 9PY 0.03177 0.00000 0.00000 0.01501
|
|
65 9PZ 0.00000 0.05516 0.00000 0.00000 0.02266
|
|
66 10PX 0.00000 0.00000 0.02213 0.00000 0.00000
|
|
67 10PY 0.07979 0.00000 0.00000 0.02213 0.00000
|
|
68 10PZ 0.00000 0.08668 0.00000 0.00000 0.02594
|
|
69 11PX 0.00000 0.00000 0.00122 0.00000 0.00000
|
|
70 11PY 0.00455 0.00000 0.00000 0.00122 0.00000
|
|
71 11PZ 0.00000 0.00245 0.00000 0.00000 0.00071
|
|
72 12D 0 0.00000 0.00866 0.00000 0.00000 0.00248
|
|
73 12D+1 0.00000 0.00000 0.00439 0.00000 0.00000
|
|
74 12D-1 0.01630 0.00000 0.00000 0.00439 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.01787 0.00000 0.00000 0.00548
|
|
78 13D+1 0.00000 0.00000 0.00356 0.00000 0.00000
|
|
79 13D-1 0.01296 0.00000 0.00000 0.00356 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 -0.00101 0.00000 0.00000 -0.00034
|
|
83 14D+1 0.00000 0.00000 0.00124 0.00000 0.00000
|
|
84 14D-1 0.00436 0.00000 0.00000 0.00124 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00349 0.00000 0.00000 0.00107
|
|
88 15F+1 0.00000 0.00000 0.00113 0.00000 0.00000
|
|
89 15F-1 0.00418 0.00000 0.00000 0.00113 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00290 0.00000 0.00000 -0.00092
|
|
95 16F+1 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
96 16F-1 0.00069 0.00000 0.00000 0.00018 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 10PX 0.05442
|
|
67 10PY 0.00000 0.05442
|
|
68 10PZ 0.00000 0.00000 0.04289
|
|
69 11PX 0.00310 0.00000 0.00000 0.00018
|
|
70 11PY 0.00000 0.00310 0.00000 0.00000 0.00018
|
|
71 11PZ 0.00000 0.00000 0.00158 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00352 0.00000 0.00000
|
|
73 12D+1 0.01110 0.00000 0.00000 0.00063 0.00000
|
|
74 12D-1 0.00000 0.01110 0.00000 0.00000 0.00063
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00755 0.00000 0.00000
|
|
78 13D+1 0.00884 0.00000 0.00000 0.00050 0.00000
|
|
79 13D-1 0.00000 0.00884 0.00000 0.00000 0.00050
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
83 14D+1 0.00298 0.00000 0.00000 0.00017 0.00000
|
|
84 14D-1 0.00000 0.00298 0.00000 0.00000 0.00017
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00133 0.00000 0.00000
|
|
88 15F+1 0.00285 0.00000 0.00000 0.00016 0.00000
|
|
89 15F-1 0.00000 0.00285 0.00000 0.00000 0.00016
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 -0.00124 0.00000 0.00000
|
|
95 16F+1 0.00047 0.00000 0.00000 0.00003 0.00000
|
|
96 16F-1 0.00000 0.00047 0.00000 0.00000 0.00003
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 11PZ 0.00018
|
|
72 12D 0 0.00004 0.00061
|
|
73 12D+1 0.00000 0.00000 0.00227
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00227
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00006 0.00110 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00180 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00180 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00007 -0.00013 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00061 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00061 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 -0.00002 0.00026 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00058 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00058 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00001 -0.00016 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-2 0.00000
|
|
77 13D 0 0.00000 0.00213
|
|
78 13D+1 0.00000 0.00000 0.00144
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00144
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 -0.00025 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00048 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00048 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00048 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00046 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00046 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00034 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13D-2 0.00000
|
|
82 14D 0 0.00000 0.00007
|
|
83 14D+1 0.00000 0.00000 0.00016
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00016
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00016 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14D-2 0.00000
|
|
87 15F 0 0.00000 0.00012
|
|
88 15F+1 0.00000 0.00000 0.00015
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00015
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 15F-2 0.00000
|
|
92 15F+3 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00006
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 16F-1 0.00000
|
|
97 16F+2 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 P 1S 1.08163
|
|
2 2S -0.29438 1.06510
|
|
3 3S 0.04561 -0.17238 0.33838
|
|
4 4S -0.01272 0.04203 0.03943 0.00859
|
|
5 5S 0.02458 -0.09543 0.21149 0.02604 0.15514
|
|
6 6S -0.00165 0.00671 -0.01504 -0.00191 -0.00486
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00237 0.00982 -0.02045 -0.00433 -0.03336
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00661 -0.02718 0.06025 0.00907 0.10022
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00207 -0.00804 0.01669 0.00244 0.03016
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00676 -0.02644 0.05140 0.00670 0.06022
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00090 -0.00352 0.00743 0.00091 0.00504
|
|
22 12D 0 0.00022 -0.00065 0.00239 0.00016 -0.00170
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00069 -0.00251 0.00403 0.00020 -0.00416
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00068 0.00246 -0.00397 -0.00041 -0.00186
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00032 0.00116 -0.00253 -0.00025 -0.00017
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00020 -0.00071 0.00107 0.00009 -0.00046
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00014 -0.00065 -0.00004 -0.00038 -0.00179
|
|
52 2S -0.00065 0.00275 -0.00041 0.00155 0.00603
|
|
53 3S -0.00004 -0.00041 -0.00944 -0.00503 -0.02435
|
|
54 4S -0.00038 0.00155 -0.00503 -0.00109 -0.00505
|
|
55 5S -0.00179 0.00603 -0.02435 -0.00505 -0.00523
|
|
56 6S 0.00222 -0.00911 0.01944 0.00258 0.01853
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ -0.00406 0.01516 -0.03204 -0.00379 0.01211
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00770 -0.02855 0.06177 0.00683 -0.01753
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00236 -0.00860 0.01837 0.00198 -0.00524
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00236 -0.00885 0.01820 0.00215 -0.01314
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00022 -0.00097 0.00238 0.00037 0.00162
|
|
72 12D 0 0.00098 -0.00402 0.00909 0.00102 0.00280
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00148 -0.00557 0.01162 0.00121 0.00100
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00022 0.00068 -0.00131 -0.00010 -0.00007
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00035 -0.00136 0.00294 0.00030 0.00045
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.00017 0.00047 -0.00047 -0.00001 0.00086
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00318
|
|
7 7PX 0.00000 0.94505
|
|
8 7PY 0.00000 0.00000 0.94505
|
|
9 7PZ -0.00444 0.00000 0.00000 0.96349
|
|
10 8PX 0.00000 -0.05650 0.00000 0.00000 0.11706
|
|
11 8PY 0.00000 0.00000 -0.05650 0.00000 0.00000
|
|
12 8PZ 0.00921 0.00000 0.00000 -0.08971 0.00000
|
|
13 9PX 0.00000 0.06121 0.00000 0.00000 0.03177
|
|
14 9PY 0.00000 0.00000 0.06121 0.00000 0.00000
|
|
15 9PZ 0.00290 0.00000 0.00000 0.04788 0.00000
|
|
16 10PX 0.00000 -0.03278 0.00000 0.00000 0.07979
|
|
17 10PY 0.00000 0.00000 -0.03278 0.00000 0.00000
|
|
18 10PZ 0.00378 0.00000 0.00000 -0.04150 0.00000
|
|
19 11PX 0.00000 -0.00232 0.00000 0.00000 0.00455
|
|
20 11PY 0.00000 0.00000 -0.00232 0.00000 0.00000
|
|
21 11PZ -0.00038 0.00000 0.00000 -0.00093 0.00000
|
|
22 12D 0 -0.00029 0.00000 0.00000 0.00611 0.00000
|
|
23 12D+1 0.00000 0.00825 0.00000 0.00000 -0.01630
|
|
24 12D-1 0.00000 0.00000 0.00825 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00107 0.00000 0.00000 0.00804 0.00000
|
|
28 13D+1 0.00000 0.00570 0.00000 0.00000 -0.01296
|
|
29 13D-1 0.00000 0.00000 0.00570 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00024 0.00000 0.00000 -0.00044 0.00000
|
|
33 14D+1 0.00000 0.00145 0.00000 0.00000 -0.00436
|
|
34 14D-1 0.00000 0.00000 0.00145 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00026 0.00000 0.00000 -0.00176 0.00000
|
|
38 15F+1 0.00000 -0.00208 0.00000 0.00000 0.00418
|
|
39 15F-1 0.00000 0.00000 -0.00208 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.00030 0.00000 0.00000 0.00099 0.00000
|
|
45 16F+1 0.00000 -0.00043 0.00000 0.00000 0.00069
|
|
46 16F-1 0.00000 0.00000 -0.00043 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00222 0.00000 0.00000 0.00406 0.00000
|
|
52 2S -0.00911 0.00000 0.00000 -0.01516 0.00000
|
|
53 3S 0.01944 0.00000 0.00000 0.03204 0.00000
|
|
54 4S 0.00258 0.00000 0.00000 0.00379 0.00000
|
|
55 5S 0.01853 0.00000 0.00000 -0.01211 0.00000
|
|
56 6S -0.00024 0.00000 0.00000 -0.01049 0.00000
|
|
57 7PX 0.00000 0.02243 0.00000 0.00000 -0.05044
|
|
58 7PY 0.00000 0.00000 0.02243 0.00000 0.00000
|
|
59 7PZ 0.01049 0.00000 0.00000 -0.03025 0.00000
|
|
60 8PX 0.00000 -0.05044 0.00000 0.00000 0.11702
|
|
61 8PY 0.00000 0.00000 -0.05044 0.00000 0.00000
|
|
62 8PZ -0.02133 0.00000 0.00000 0.06368 0.00000
|
|
63 9PX 0.00000 -0.01432 0.00000 0.00000 0.03227
|
|
64 9PY 0.00000 0.00000 -0.01432 0.00000 0.00000
|
|
65 9PZ -0.00631 0.00000 0.00000 0.02025 0.00000
|
|
66 10PX 0.00000 -0.03503 0.00000 0.00000 0.07980
|
|
67 10PY 0.00000 0.00000 -0.03503 0.00000 0.00000
|
|
68 10PZ -0.01069 0.00000 0.00000 0.02443 0.00000
|
|
69 11PX 0.00000 -0.00218 0.00000 0.00000 0.00455
|
|
70 11PY 0.00000 0.00000 -0.00218 0.00000 0.00000
|
|
71 11PZ -0.00059 0.00000 0.00000 -0.00065 0.00000
|
|
72 12D 0 -0.00096 0.00000 0.00000 0.00180 0.00000
|
|
73 12D+1 0.00000 -0.00591 0.00000 0.00000 0.01628
|
|
74 12D-1 0.00000 0.00000 -0.00591 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 -0.00183 0.00000 0.00000 0.00702 0.00000
|
|
78 13D+1 0.00000 -0.00567 0.00000 0.00000 0.01296
|
|
79 13D-1 0.00000 0.00000 -0.00567 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00003 0.00000 0.00000 -0.00209 0.00000
|
|
83 14D+1 0.00000 -0.00227 0.00000 0.00000 0.00437
|
|
84 14D-1 0.00000 0.00000 -0.00227 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 -0.00030 0.00000 0.00000 0.00163 0.00000
|
|
88 15F+1 0.00000 -0.00156 0.00000 0.00000 0.00417
|
|
89 15F-1 0.00000 0.00000 -0.00156 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00024 0.00000 0.00000 -0.00184 0.00000
|
|
95 16F+1 0.00000 0.00029 0.00000 0.00000 0.00069
|
|
96 16F-1 0.00000 0.00000 0.00029 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 8PY 0.11706
|
|
12 8PZ 0.00000 0.18374
|
|
13 9PX 0.00000 0.00000 0.01501
|
|
14 9PY 0.03177 0.00000 0.00000 0.01501
|
|
15 9PZ 0.00000 0.05516 0.00000 0.00000 0.02266
|
|
16 10PX 0.00000 0.00000 0.02213 0.00000 0.00000
|
|
17 10PY 0.07979 0.00000 0.00000 0.02213 0.00000
|
|
18 10PZ 0.00000 0.08668 0.00000 0.00000 0.02594
|
|
19 11PX 0.00000 0.00000 0.00122 0.00000 0.00000
|
|
20 11PY 0.00455 0.00000 0.00000 0.00122 0.00000
|
|
21 11PZ 0.00000 0.00245 0.00000 0.00000 0.00071
|
|
22 12D 0 0.00000 -0.00866 0.00000 0.00000 -0.00248
|
|
23 12D+1 0.00000 0.00000 -0.00439 0.00000 0.00000
|
|
24 12D-1 -0.01630 0.00000 0.00000 -0.00439 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.01787 0.00000 0.00000 -0.00548
|
|
28 13D+1 0.00000 0.00000 -0.00356 0.00000 0.00000
|
|
29 13D-1 -0.01296 0.00000 0.00000 -0.00356 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00101 0.00000 0.00000 0.00034
|
|
33 14D+1 0.00000 0.00000 -0.00124 0.00000 0.00000
|
|
34 14D-1 -0.00436 0.00000 0.00000 -0.00124 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00349 0.00000 0.00000 0.00107
|
|
38 15F+1 0.00000 0.00000 0.00113 0.00000 0.00000
|
|
39 15F-1 0.00418 0.00000 0.00000 0.00113 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.00290 0.00000 0.00000 -0.00092
|
|
45 16F+1 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
46 16F-1 0.00069 0.00000 0.00000 0.00018 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 -0.00770 0.00000 0.00000 -0.00236
|
|
52 2S 0.00000 0.02855 0.00000 0.00000 0.00860
|
|
53 3S 0.00000 -0.06177 0.00000 0.00000 -0.01837
|
|
54 4S 0.00000 -0.00683 0.00000 0.00000 -0.00198
|
|
55 5S 0.00000 0.01753 0.00000 0.00000 0.00524
|
|
56 6S 0.00000 0.02133 0.00000 0.00000 0.00631
|
|
57 7PX 0.00000 0.00000 -0.01432 0.00000 0.00000
|
|
58 7PY -0.05044 0.00000 0.00000 -0.01432 0.00000
|
|
59 7PZ 0.00000 0.06368 0.00000 0.00000 0.02025
|
|
60 8PX 0.00000 0.00000 0.03227 0.00000 0.00000
|
|
61 8PY 0.11702 0.00000 0.00000 0.03227 0.00000
|
|
62 8PZ 0.00000 -0.14085 0.00000 0.00000 -0.04346
|
|
63 9PX 0.00000 0.00000 0.00882 0.00000 0.00000
|
|
64 9PY 0.03227 0.00000 0.00000 0.00882 0.00000
|
|
65 9PZ 0.00000 -0.04346 0.00000 0.00000 -0.01330
|
|
66 10PX 0.00000 0.00000 0.02195 0.00000 0.00000
|
|
67 10PY 0.07980 0.00000 0.00000 0.02195 0.00000
|
|
68 10PZ 0.00000 -0.06221 0.00000 0.00000 -0.01944
|
|
69 11PX 0.00000 0.00000 0.00124 0.00000 0.00000
|
|
70 11PY 0.00455 0.00000 0.00000 0.00124 0.00000
|
|
71 11PZ 0.00000 0.00099 0.00000 0.00000 0.00027
|
|
72 12D 0 0.00000 -0.00628 0.00000 0.00000 -0.00207
|
|
73 12D+1 0.00000 0.00000 0.00458 0.00000 0.00000
|
|
74 12D-1 0.01628 0.00000 0.00000 0.00458 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 -0.01520 0.00000 0.00000 -0.00471
|
|
78 13D+1 0.00000 0.00000 0.00357 0.00000 0.00000
|
|
79 13D-1 0.01296 0.00000 0.00000 0.00357 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00196 0.00000 0.00000 0.00051
|
|
83 14D+1 0.00000 0.00000 0.00117 0.00000 0.00000
|
|
84 14D-1 0.00437 0.00000 0.00000 0.00117 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 -0.00334 0.00000 0.00000 -0.00103
|
|
88 15F+1 0.00000 0.00000 0.00117 0.00000 0.00000
|
|
89 15F-1 0.00417 0.00000 0.00000 0.00117 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00311 0.00000 0.00000 0.00092
|
|
95 16F+1 0.00000 0.00000 0.00024 0.00000 0.00000
|
|
96 16F-1 0.00069 0.00000 0.00000 0.00024 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 10PX 0.05442
|
|
17 10PY 0.00000 0.05442
|
|
18 10PZ 0.00000 0.00000 0.04289
|
|
19 11PX 0.00310 0.00000 0.00000 0.00018
|
|
20 11PY 0.00000 0.00310 0.00000 0.00000 0.00018
|
|
21 11PZ 0.00000 0.00000 0.00158 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.00352 0.00000 0.00000
|
|
23 12D+1 -0.01110 0.00000 0.00000 -0.00063 0.00000
|
|
24 12D-1 0.00000 -0.01110 0.00000 0.00000 -0.00063
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.00755 0.00000 0.00000
|
|
28 13D+1 -0.00884 0.00000 0.00000 -0.00050 0.00000
|
|
29 13D-1 0.00000 -0.00884 0.00000 0.00000 -0.00050
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
33 14D+1 -0.00298 0.00000 0.00000 -0.00017 0.00000
|
|
34 14D-1 0.00000 -0.00298 0.00000 0.00000 -0.00017
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00133 0.00000 0.00000
|
|
38 15F+1 0.00285 0.00000 0.00000 0.00016 0.00000
|
|
39 15F-1 0.00000 0.00285 0.00000 0.00000 0.00016
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.00124 0.00000 0.00000
|
|
45 16F+1 0.00047 0.00000 0.00000 0.00003 0.00000
|
|
46 16F-1 0.00000 0.00047 0.00000 0.00000 0.00003
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00000 -0.00236 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 0.00885 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 -0.01820 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 -0.00215 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 0.01314 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 0.01069 0.00000 0.00000
|
|
57 7PX -0.03503 0.00000 0.00000 -0.00218 0.00000
|
|
58 7PY 0.00000 -0.03503 0.00000 0.00000 -0.00218
|
|
59 7PZ 0.00000 0.00000 0.02443 0.00000 0.00000
|
|
60 8PX 0.07980 0.00000 0.00000 0.00455 0.00000
|
|
61 8PY 0.00000 0.07980 0.00000 0.00000 0.00455
|
|
62 8PZ 0.00000 0.00000 -0.06221 0.00000 0.00000
|
|
63 9PX 0.02195 0.00000 0.00000 0.00124 0.00000
|
|
64 9PY 0.00000 0.02195 0.00000 0.00000 0.00124
|
|
65 9PZ 0.00000 0.00000 -0.01944 0.00000 0.00000
|
|
66 10PX 0.05441 0.00000 0.00000 0.00310 0.00000
|
|
67 10PY 0.00000 0.05441 0.00000 0.00000 0.00310
|
|
68 10PZ 0.00000 0.00000 -0.02891 0.00000 0.00000
|
|
69 11PX 0.00310 0.00000 0.00000 0.00018 0.00000
|
|
70 11PY 0.00000 0.00310 0.00000 0.00000 0.00018
|
|
71 11PZ 0.00000 0.00000 0.00038 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 -0.00216 0.00000 0.00000
|
|
73 12D+1 0.01111 0.00000 0.00000 0.00063 0.00000
|
|
74 12D-1 0.00000 0.01111 0.00000 0.00000 0.00063
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 -0.00603 0.00000 0.00000
|
|
78 13D+1 0.00884 0.00000 0.00000 0.00050 0.00000
|
|
79 13D-1 0.00000 0.00884 0.00000 0.00000 0.00050
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00068 0.00000 0.00000
|
|
83 14D+1 0.00298 0.00000 0.00000 0.00017 0.00000
|
|
84 14D-1 0.00000 0.00298 0.00000 0.00000 0.00017
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 -0.00125 0.00000 0.00000
|
|
88 15F+1 0.00285 0.00000 0.00000 0.00016 0.00000
|
|
89 15F-1 0.00000 0.00285 0.00000 0.00000 0.00016
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00136 0.00000 0.00000
|
|
95 16F+1 0.00047 0.00000 0.00000 0.00003 0.00000
|
|
96 16F-1 0.00000 0.00047 0.00000 0.00000 0.00003
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 11PZ 0.00018
|
|
22 12D 0 -0.00004 0.00061
|
|
23 12D+1 0.00000 0.00000 0.00227
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00227
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00006 0.00110 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00180 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00180 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00007 -0.00013 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00061 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00061 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00002 -0.00026 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 -0.00058 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.00058 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00001 0.00016 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S -0.00022 0.00098 0.00000 0.00000 0.00000
|
|
52 2S 0.00097 -0.00402 0.00000 0.00000 0.00000
|
|
53 3S -0.00238 0.00909 0.00000 0.00000 0.00000
|
|
54 4S -0.00037 0.00102 0.00000 0.00000 0.00000
|
|
55 5S -0.00162 0.00280 0.00000 0.00000 0.00000
|
|
56 6S 0.00059 -0.00096 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00591 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00591 0.00000
|
|
59 7PZ -0.00065 -0.00180 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 -0.01628 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 -0.01628 0.00000
|
|
62 8PZ 0.00099 0.00628 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 -0.00458 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 -0.00458 0.00000
|
|
65 9PZ 0.00027 0.00207 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 -0.01111 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 -0.01111 0.00000
|
|
68 10PZ 0.00038 0.00216 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 -0.00063 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 -0.00063 0.00000
|
|
71 11PZ 0.00010 -0.00015 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00015 0.00047 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 -0.00226 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 -0.00226 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00015 0.00096 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 -0.00180 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 -0.00180 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 -0.00019 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 -0.00061 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 -0.00061 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00003 0.00025 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 -0.00058 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 -0.00058 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00001 -0.00017 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 12D-2 0.00000
|
|
27 13D 0 0.00000 0.00213
|
|
28 13D+1 0.00000 0.00000 0.00144
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00144
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.00025 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00048 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00048 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.00048 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 -0.00046 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.00046 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00034 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00148 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 -0.00557 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 0.01162 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 0.00121 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 0.00100 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 -0.00183 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00567 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00567 0.00000
|
|
59 7PZ 0.00000 -0.00702 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 -0.01296 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 -0.01296 0.00000
|
|
62 8PZ 0.00000 0.01520 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 -0.00357 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 -0.00357 0.00000
|
|
65 9PZ 0.00000 0.00471 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 -0.00884 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 -0.00884 0.00000
|
|
68 10PZ 0.00000 0.00603 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 -0.00050 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 -0.00050 0.00000
|
|
71 11PZ 0.00000 -0.00015 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00096 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 -0.00180 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 -0.00180 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00197 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 -0.00144 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 -0.00144 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 -0.00030 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 -0.00048 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 -0.00048 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00047 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 -0.00046 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 -0.00046 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00035 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 13D-2 0.00000
|
|
32 14D 0 0.00000 0.00007
|
|
33 14D+1 0.00000 0.00000 0.00016
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00016
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00007 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.00016 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 -0.00022 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 0.00068 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 -0.00131 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 -0.00010 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00227 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00227 0.00000
|
|
59 7PZ 0.00000 0.00209 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 -0.00437 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 -0.00437 0.00000
|
|
62 8PZ 0.00000 -0.00196 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 -0.00117 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 -0.00117 0.00000
|
|
65 9PZ 0.00000 -0.00051 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 -0.00298 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 -0.00298 0.00000
|
|
68 10PZ 0.00000 -0.00068 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 -0.00017 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 -0.00019 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 -0.00061 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 -0.00061 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 -0.00030 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 -0.00048 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 -0.00048 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 -0.00016 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 -0.00016 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 14D-2 0.00000
|
|
37 15F 0 0.00000 0.00012
|
|
38 15F+1 0.00000 0.00000 0.00015
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00015
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 -0.00035 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 0.00136 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 -0.00294 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 -0.00030 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 -0.00045 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 0.00030 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 -0.00156 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 -0.00156 0.00000
|
|
59 7PZ 0.00000 0.00163 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00417 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00417 0.00000
|
|
62 8PZ 0.00000 -0.00334 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00117 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00117 0.00000
|
|
65 9PZ 0.00000 -0.00103 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00285 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00285 0.00000
|
|
68 10PZ 0.00000 -0.00125 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00016 0.00000
|
|
71 11PZ 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 -0.00025 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00058 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00058 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 -0.00047 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00046 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00046 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00008 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00016 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 -0.00012 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00008 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 15F-2 0.00000
|
|
42 15F+3 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00006
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
52 2S 0.00000 0.00000 0.00000 -0.00047 0.00000
|
|
53 3S 0.00000 0.00000 0.00000 0.00047 0.00000
|
|
54 4S 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
55 5S 0.00000 0.00000 0.00000 -0.00086 0.00000
|
|
56 6S 0.00000 0.00000 0.00000 -0.00024 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00029
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 -0.00184 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00069
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 0.00311 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00024
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.00092 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00047
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 0.00136 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00035 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 16F-1 0.00000
|
|
47 16F+2 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00029 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00069 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00024 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00047 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00010 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00008 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 2 P 1S 1.08163
|
|
52 2S -0.29438 1.06510
|
|
53 3S 0.04561 -0.17238 0.33838
|
|
54 4S -0.01272 0.04203 0.03943 0.00859
|
|
55 5S 0.02458 -0.09543 0.21149 0.02604 0.15514
|
|
56 6S -0.00165 0.00671 -0.01504 -0.00191 -0.00486
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00237 -0.00982 0.02045 0.00433 0.03336
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ -0.00661 0.02718 -0.06025 -0.00907 -0.10022
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ -0.00207 0.00804 -0.01669 -0.00244 -0.03016
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ -0.00676 0.02644 -0.05140 -0.00670 -0.06022
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ -0.00090 0.00352 -0.00743 -0.00091 -0.00504
|
|
72 12D 0 0.00022 -0.00065 0.00239 0.00016 -0.00170
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00069 -0.00251 0.00403 0.00020 -0.00416
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00068 0.00246 -0.00397 -0.00041 -0.00186
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00032 -0.00116 0.00253 0.00025 0.00017
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.00020 0.00071 -0.00107 -0.00009 0.00046
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 6S 0.00318
|
|
57 7PX 0.00000 0.94505
|
|
58 7PY 0.00000 0.00000 0.94505
|
|
59 7PZ 0.00444 0.00000 0.00000 0.96349
|
|
60 8PX 0.00000 -0.05650 0.00000 0.00000 0.11706
|
|
61 8PY 0.00000 0.00000 -0.05650 0.00000 0.00000
|
|
62 8PZ -0.00921 0.00000 0.00000 -0.08971 0.00000
|
|
63 9PX 0.00000 0.06121 0.00000 0.00000 0.03177
|
|
64 9PY 0.00000 0.00000 0.06121 0.00000 0.00000
|
|
65 9PZ -0.00290 0.00000 0.00000 0.04788 0.00000
|
|
66 10PX 0.00000 -0.03278 0.00000 0.00000 0.07979
|
|
67 10PY 0.00000 0.00000 -0.03278 0.00000 0.00000
|
|
68 10PZ -0.00378 0.00000 0.00000 -0.04150 0.00000
|
|
69 11PX 0.00000 -0.00232 0.00000 0.00000 0.00455
|
|
70 11PY 0.00000 0.00000 -0.00232 0.00000 0.00000
|
|
71 11PZ 0.00038 0.00000 0.00000 -0.00093 0.00000
|
|
72 12D 0 -0.00029 0.00000 0.00000 -0.00611 0.00000
|
|
73 12D+1 0.00000 -0.00825 0.00000 0.00000 0.01630
|
|
74 12D-1 0.00000 0.00000 -0.00825 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 -0.00107 0.00000 0.00000 -0.00804 0.00000
|
|
78 13D+1 0.00000 -0.00570 0.00000 0.00000 0.01296
|
|
79 13D-1 0.00000 0.00000 -0.00570 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00024 0.00000 0.00000 0.00044 0.00000
|
|
83 14D+1 0.00000 -0.00145 0.00000 0.00000 0.00436
|
|
84 14D-1 0.00000 0.00000 -0.00145 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 -0.00026 0.00000 0.00000 -0.00176 0.00000
|
|
88 15F+1 0.00000 -0.00208 0.00000 0.00000 0.00418
|
|
89 15F-1 0.00000 0.00000 -0.00208 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00030 0.00000 0.00000 0.00099 0.00000
|
|
95 16F+1 0.00000 -0.00043 0.00000 0.00000 0.00069
|
|
96 16F-1 0.00000 0.00000 -0.00043 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 8PY 0.11706
|
|
62 8PZ 0.00000 0.18374
|
|
63 9PX 0.00000 0.00000 0.01501
|
|
64 9PY 0.03177 0.00000 0.00000 0.01501
|
|
65 9PZ 0.00000 0.05516 0.00000 0.00000 0.02266
|
|
66 10PX 0.00000 0.00000 0.02213 0.00000 0.00000
|
|
67 10PY 0.07979 0.00000 0.00000 0.02213 0.00000
|
|
68 10PZ 0.00000 0.08668 0.00000 0.00000 0.02594
|
|
69 11PX 0.00000 0.00000 0.00122 0.00000 0.00000
|
|
70 11PY 0.00455 0.00000 0.00000 0.00122 0.00000
|
|
71 11PZ 0.00000 0.00245 0.00000 0.00000 0.00071
|
|
72 12D 0 0.00000 0.00866 0.00000 0.00000 0.00248
|
|
73 12D+1 0.00000 0.00000 0.00439 0.00000 0.00000
|
|
74 12D-1 0.01630 0.00000 0.00000 0.00439 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.01787 0.00000 0.00000 0.00548
|
|
78 13D+1 0.00000 0.00000 0.00356 0.00000 0.00000
|
|
79 13D-1 0.01296 0.00000 0.00000 0.00356 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 -0.00101 0.00000 0.00000 -0.00034
|
|
83 14D+1 0.00000 0.00000 0.00124 0.00000 0.00000
|
|
84 14D-1 0.00436 0.00000 0.00000 0.00124 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00349 0.00000 0.00000 0.00107
|
|
88 15F+1 0.00000 0.00000 0.00113 0.00000 0.00000
|
|
89 15F-1 0.00418 0.00000 0.00000 0.00113 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00290 0.00000 0.00000 -0.00092
|
|
95 16F+1 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
96 16F-1 0.00069 0.00000 0.00000 0.00018 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 10PX 0.05442
|
|
67 10PY 0.00000 0.05442
|
|
68 10PZ 0.00000 0.00000 0.04289
|
|
69 11PX 0.00310 0.00000 0.00000 0.00018
|
|
70 11PY 0.00000 0.00310 0.00000 0.00000 0.00018
|
|
71 11PZ 0.00000 0.00000 0.00158 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00352 0.00000 0.00000
|
|
73 12D+1 0.01110 0.00000 0.00000 0.00063 0.00000
|
|
74 12D-1 0.00000 0.01110 0.00000 0.00000 0.00063
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00755 0.00000 0.00000
|
|
78 13D+1 0.00884 0.00000 0.00000 0.00050 0.00000
|
|
79 13D-1 0.00000 0.00884 0.00000 0.00000 0.00050
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
83 14D+1 0.00298 0.00000 0.00000 0.00017 0.00000
|
|
84 14D-1 0.00000 0.00298 0.00000 0.00000 0.00017
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00133 0.00000 0.00000
|
|
88 15F+1 0.00285 0.00000 0.00000 0.00016 0.00000
|
|
89 15F-1 0.00000 0.00285 0.00000 0.00000 0.00016
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 -0.00124 0.00000 0.00000
|
|
95 16F+1 0.00047 0.00000 0.00000 0.00003 0.00000
|
|
96 16F-1 0.00000 0.00047 0.00000 0.00000 0.00003
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 11PZ 0.00018
|
|
72 12D 0 0.00004 0.00061
|
|
73 12D+1 0.00000 0.00000 0.00227
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00227
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00006 0.00110 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00180 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00180 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00007 -0.00013 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00061 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00061 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 -0.00002 0.00026 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00058 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00058 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00001 -0.00016 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-2 0.00000
|
|
77 13D 0 0.00000 0.00213
|
|
78 13D+1 0.00000 0.00000 0.00144
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00144
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 -0.00025 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00048 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00048 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00048 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00046 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00046 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00034 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13D-2 0.00000
|
|
82 14D 0 0.00000 0.00007
|
|
83 14D+1 0.00000 0.00000 0.00016
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00016
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00016 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14D-2 0.00000
|
|
87 15F 0 0.00000 0.00012
|
|
88 15F+1 0.00000 0.00000 0.00015
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00015
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 15F-2 0.00000
|
|
92 15F+3 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00006
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 16F-1 0.00000
|
|
97 16F+2 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 P 1S 2.16326
|
|
2 2S -0.15871 2.13020
|
|
3 3S -0.00325 -0.04850 0.67676
|
|
4 4S -0.00330 0.05924 0.05635 0.01718
|
|
5 5S 0.00177 -0.04764 0.36246 0.03095 0.31028
|
|
6 6S -0.00006 0.00171 -0.01717 -0.00128 -0.00827
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
52 2S 0.00000 0.00000 -0.00002 0.00000 0.00083
|
|
53 3S 0.00000 -0.00002 -0.00381 -0.00088 -0.01620
|
|
54 4S 0.00000 0.00000 -0.00088 -0.00004 -0.00189
|
|
55 5S -0.00003 0.00083 -0.01620 -0.00189 -0.00532
|
|
56 6S 0.00005 -0.00139 0.01412 0.00106 0.02158
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 -0.00102 -0.00001 0.00049
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00012 -0.00352 0.04056 0.00263 -0.01128
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 -0.00003 0.00401 0.00012 -0.00121
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00010 -0.00271 0.02002 0.00161 -0.01595
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00001 -0.00017 0.00182 0.00017 0.00177
|
|
72 12D 0 0.00005 -0.00136 0.00740 0.00075 0.00141
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 -0.00014 0.00317 0.00019 0.00013
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00001 0.00022 -0.00126 -0.00007 -0.00006
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00001 -0.00022 0.00091 0.00011 0.00004
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 -0.00001 0.00023 -0.00033 -0.00001 0.00027
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00636
|
|
7 7PX 0.00000 1.89010
|
|
8 7PY 0.00000 0.00000 1.89010
|
|
9 7PZ 0.00000 0.00000 0.00000 1.92697
|
|
10 8PX 0.00000 -0.01690 0.00000 0.00000 0.23412
|
|
11 8PY 0.00000 0.00000 -0.01690 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.02682 0.00000
|
|
13 9PX 0.00000 0.05920 0.00000 0.00000 0.04504
|
|
14 9PY 0.00000 0.00000 0.05920 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.04631 0.00000
|
|
16 10PX 0.00000 -0.00383 0.00000 0.00000 0.11294
|
|
17 10PY 0.00000 0.00000 -0.00383 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.00486 0.00000
|
|
19 11PX 0.00000 -0.00007 0.00000 0.00000 0.00245
|
|
20 11PY 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
52 2S -0.00139 0.00000 0.00000 0.00000 0.00000
|
|
53 3S 0.01412 0.00000 0.00000 -0.00102 0.00000
|
|
54 4S 0.00106 0.00000 0.00000 -0.00001 0.00000
|
|
55 5S 0.02158 0.00000 0.00000 0.00049 0.00000
|
|
56 6S -0.00037 0.00000 0.00000 0.00019 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 -0.00070
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00019 0.00000 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 -0.00070 0.00000 0.00000 0.03761
|
|
61 8PY 0.00000 0.00000 -0.00070 0.00000 0.00000
|
|
62 8PZ -0.00697 0.00000 0.00000 -0.00500 0.00000
|
|
63 9PX 0.00000 -0.00001 0.00000 0.00000 0.00315
|
|
64 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
65 9PZ -0.00067 0.00000 0.00000 -0.00010 0.00000
|
|
66 10PX 0.00000 -0.00123 0.00000 0.00000 0.04456
|
|
67 10PY 0.00000 0.00000 -0.00123 0.00000 0.00000
|
|
68 10PZ -0.00853 0.00000 0.00000 -0.00121 0.00000
|
|
69 11PX 0.00000 -0.00004 0.00000 0.00000 0.00172
|
|
70 11PY 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
71 11PZ -0.00067 0.00000 0.00000 0.00000 0.00000
|
|
72 12D 0 -0.00013 0.00000 0.00000 -0.00022 0.00000
|
|
73 12D+1 0.00000 -0.00040 0.00000 0.00000 0.01247
|
|
74 12D-1 0.00000 0.00000 -0.00040 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 -0.00005 0.00000 0.00000 -0.00020 0.00000
|
|
78 13D+1 0.00000 -0.00003 0.00000 0.00000 0.00292
|
|
79 13D-1 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
83 14D+1 0.00000 -0.00015 0.00000 0.00000 0.00382
|
|
84 14D-1 0.00000 0.00000 -0.00015 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 -0.00020 0.00000
|
|
88 15F+1 0.00000 -0.00007 0.00000 0.00000 0.00183
|
|
89 15F-1 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00001 0.00000 0.00000 0.00010 0.00000
|
|
95 16F+1 0.00000 0.00004 0.00000 0.00000 0.00071
|
|
96 16F-1 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 8PY 0.23412
|
|
12 8PZ 0.00000 0.36748
|
|
13 9PX 0.00000 0.00000 0.03001
|
|
14 9PY 0.04504 0.00000 0.00000 0.03001
|
|
15 9PZ 0.00000 0.07821 0.00000 0.00000 0.04532
|
|
16 10PX 0.00000 0.00000 0.01346 0.00000 0.00000
|
|
17 10PY 0.11294 0.00000 0.00000 0.01346 0.00000
|
|
18 10PZ 0.00000 0.12270 0.00000 0.00000 0.01577
|
|
19 11PX 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
20 11PY 0.00245 0.00000 0.00000 0.00021 0.00000
|
|
21 11PZ 0.00000 0.00132 0.00000 0.00000 0.00012
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00012 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 -0.00352 0.00000 0.00000 -0.00003
|
|
53 3S 0.00000 0.04056 0.00000 0.00000 0.00401
|
|
54 4S 0.00000 0.00263 0.00000 0.00000 0.00012
|
|
55 5S 0.00000 -0.01128 0.00000 0.00000 -0.00121
|
|
56 6S 0.00000 -0.00697 0.00000 0.00000 -0.00067
|
|
57 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
58 7PY -0.00070 0.00000 0.00000 -0.00001 0.00000
|
|
59 7PZ 0.00000 -0.00500 0.00000 0.00000 -0.00010
|
|
60 8PX 0.00000 0.00000 0.00315 0.00000 0.00000
|
|
61 8PY 0.03761 0.00000 0.00000 0.00315 0.00000
|
|
62 8PZ 0.00000 0.12104 0.00000 0.00000 0.01881
|
|
63 9PX 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
64 9PY 0.00315 0.00000 0.00000 0.00010 0.00000
|
|
65 9PZ 0.00000 0.01881 0.00000 0.00000 0.00145
|
|
66 10PX 0.00000 0.00000 0.00439 0.00000 0.00000
|
|
67 10PY 0.04456 0.00000 0.00000 0.00439 0.00000
|
|
68 10PZ 0.00000 0.02990 0.00000 0.00000 0.00476
|
|
69 11PX 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
70 11PY 0.00172 0.00000 0.00000 0.00015 0.00000
|
|
71 11PZ 0.00000 0.00011 0.00000 0.00000 0.00001
|
|
72 12D 0 0.00000 0.00321 0.00000 0.00000 0.00101
|
|
73 12D+1 0.00000 0.00000 0.00164 0.00000 0.00000
|
|
74 12D-1 0.01247 0.00000 0.00000 0.00164 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00615 0.00000 0.00000 0.00123
|
|
78 13D+1 0.00000 0.00000 0.00022 0.00000 0.00000
|
|
79 13D-1 0.00292 0.00000 0.00000 0.00022 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00043 0.00000 0.00000 0.00002
|
|
83 14D+1 0.00000 0.00000 0.00042 0.00000 0.00000
|
|
84 14D-1 0.00382 0.00000 0.00000 0.00042 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00088 0.00000 0.00000 0.00049
|
|
88 15F+1 0.00000 0.00000 0.00031 0.00000 0.00000
|
|
89 15F-1 0.00183 0.00000 0.00000 0.00031 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00042 0.00000 0.00000 -0.00012
|
|
95 16F+1 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
96 16F-1 0.00071 0.00000 0.00000 0.00015 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 10PX 0.10884
|
|
17 10PY 0.00000 0.10884
|
|
18 10PZ 0.00000 0.00000 0.08578
|
|
19 11PX 0.00418 0.00000 0.00000 0.00035
|
|
20 11PY 0.00000 0.00418 0.00000 0.00000 0.00035
|
|
21 11PZ 0.00000 0.00000 0.00213 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 -0.00271 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 0.02002 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 0.00161 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 -0.01595 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 -0.00853 0.00000 0.00000
|
|
57 7PX -0.00123 0.00000 0.00000 -0.00004 0.00000
|
|
58 7PY 0.00000 -0.00123 0.00000 0.00000 -0.00004
|
|
59 7PZ 0.00000 0.00000 -0.00121 0.00000 0.00000
|
|
60 8PX 0.04456 0.00000 0.00000 0.00172 0.00000
|
|
61 8PY 0.00000 0.04456 0.00000 0.00000 0.00172
|
|
62 8PZ 0.00000 0.00000 0.02990 0.00000 0.00000
|
|
63 9PX 0.00439 0.00000 0.00000 0.00015 0.00000
|
|
64 9PY 0.00000 0.00439 0.00000 0.00000 0.00015
|
|
65 9PZ 0.00000 0.00000 0.00476 0.00000 0.00000
|
|
66 10PX 0.05836 0.00000 0.00000 0.00310 0.00000
|
|
67 10PY 0.00000 0.05836 0.00000 0.00000 0.00310
|
|
68 10PZ 0.00000 0.00000 0.00763 0.00000 0.00000
|
|
69 11PX 0.00310 0.00000 0.00000 0.00029 0.00000
|
|
70 11PY 0.00000 0.00310 0.00000 0.00000 0.00029
|
|
71 11PZ 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 -0.00025 0.00000 0.00000
|
|
73 12D+1 0.00800 0.00000 0.00000 0.00013 0.00000
|
|
74 12D-1 0.00000 0.00800 0.00000 0.00000 0.00013
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
78 13D+1 0.00166 0.00000 0.00000 0.00002 0.00000
|
|
79 13D-1 0.00000 0.00166 0.00000 0.00000 0.00002
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00044 0.00000 0.00000
|
|
83 14D+1 0.00374 0.00000 0.00000 0.00011 0.00000
|
|
84 14D-1 0.00000 0.00374 0.00000 0.00000 0.00011
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
88 15F+1 0.00048 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00048 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00049 0.00000 0.00000
|
|
95 16F+1 0.00029 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00029 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 11PZ 0.00036
|
|
22 12D 0 0.00000 0.00123
|
|
23 12D+1 0.00000 0.00000 0.00454
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00454
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00133 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00217 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00217 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.00017 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00078 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00078 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00001 0.00005 0.00000 0.00000 0.00000
|
|
52 2S -0.00017 -0.00136 0.00000 0.00000 0.00000
|
|
53 3S 0.00182 0.00740 0.00000 0.00000 0.00000
|
|
54 4S 0.00017 0.00075 0.00000 0.00000 0.00000
|
|
55 5S 0.00177 0.00141 0.00000 0.00000 0.00000
|
|
56 6S -0.00067 -0.00013 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 -0.00040 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 -0.00040 0.00000
|
|
59 7PZ 0.00000 -0.00022 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.01247 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.01247 0.00000
|
|
62 8PZ 0.00011 0.00321 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00164 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00164 0.00000
|
|
65 9PZ 0.00001 0.00101 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00800 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00800 0.00000
|
|
68 10PZ 0.00015 -0.00025 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00013 0.00000
|
|
71 11PZ 0.00010 0.00002 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00002 -0.00003 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00201 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00201 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00018 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00086 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00086 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00024 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00024 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 12D-2 0.00000
|
|
27 13D 0 0.00000 0.00427
|
|
28 13D+1 0.00000 0.00000 0.00287
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00287
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00018 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 -0.00014 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 0.00317 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 0.00019 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 0.00013 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
59 7PZ 0.00000 -0.00020 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00292 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00292 0.00000
|
|
62 8PZ 0.00000 0.00615 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00022 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00022 0.00000
|
|
65 9PZ 0.00000 0.00123 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00166 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00166 0.00000
|
|
68 10PZ 0.00000 0.00011 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00018 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00086 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00086 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00079 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00032 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00018 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00025 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00025 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 13D-2 0.00000
|
|
32 14D 0 0.00000 0.00013
|
|
33 14D+1 0.00000 0.00000 0.00033
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00033
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 0.00022 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 -0.00126 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 -0.00006 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 -0.00015 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 -0.00015 0.00000
|
|
59 7PZ 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00382 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00382 0.00000
|
|
62 8PZ 0.00000 0.00043 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00042 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00042 0.00000
|
|
65 9PZ 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00374 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00374 0.00000
|
|
68 10PZ 0.00000 0.00044 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 14D-2 0.00000
|
|
37 15F 0 0.00000 0.00023
|
|
38 15F+1 0.00000 0.00000 0.00030
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00030
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 -0.00022 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 0.00091 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 0.00011 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 -0.00007 0.00000
|
|
59 7PZ 0.00000 -0.00020 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00183 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00183 0.00000
|
|
62 8PZ 0.00000 0.00088 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00031 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00031 0.00000
|
|
65 9PZ 0.00000 0.00049 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00048 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00048 0.00000
|
|
68 10PZ 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00024 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00024 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00018 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00025 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00025 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 15F-2 0.00000
|
|
42 15F+3 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00012
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
52 2S 0.00000 0.00000 0.00000 0.00023 0.00000
|
|
53 3S 0.00000 0.00000 0.00000 -0.00033 0.00000
|
|
54 4S 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
55 5S 0.00000 0.00000 0.00000 0.00027 0.00000
|
|
56 6S 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00071
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 0.00042 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 -0.00012 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00029
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 0.00049 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 16F-1 0.00001
|
|
47 16F+2 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00071 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00015 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00029 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 2 P 1S 2.16326
|
|
52 2S -0.15871 2.13020
|
|
53 3S -0.00325 -0.04850 0.67676
|
|
54 4S -0.00330 0.05924 0.05635 0.01718
|
|
55 5S 0.00177 -0.04764 0.36246 0.03095 0.31028
|
|
56 6S -0.00006 0.00171 -0.01717 -0.00128 -0.00827
|
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 6S 0.00636
|
|
57 7PX 0.00000 1.89010
|
|
58 7PY 0.00000 0.00000 1.89010
|
|
59 7PZ 0.00000 0.00000 0.00000 1.92697
|
|
60 8PX 0.00000 -0.01690 0.00000 0.00000 0.23412
|
|
61 8PY 0.00000 0.00000 -0.01690 0.00000 0.00000
|
|
62 8PZ 0.00000 0.00000 0.00000 -0.02682 0.00000
|
|
63 9PX 0.00000 0.05920 0.00000 0.00000 0.04504
|
|
64 9PY 0.00000 0.00000 0.05920 0.00000 0.00000
|
|
65 9PZ 0.00000 0.00000 0.00000 0.04631 0.00000
|
|
66 10PX 0.00000 -0.00383 0.00000 0.00000 0.11294
|
|
67 10PY 0.00000 0.00000 -0.00383 0.00000 0.00000
|
|
68 10PZ 0.00000 0.00000 0.00000 -0.00486 0.00000
|
|
69 11PX 0.00000 -0.00007 0.00000 0.00000 0.00245
|
|
70 11PY 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
71 11PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 8PY 0.23412
|
|
62 8PZ 0.00000 0.36748
|
|
63 9PX 0.00000 0.00000 0.03001
|
|
64 9PY 0.04504 0.00000 0.00000 0.03001
|
|
65 9PZ 0.00000 0.07821 0.00000 0.00000 0.04532
|
|
66 10PX 0.00000 0.00000 0.01346 0.00000 0.00000
|
|
67 10PY 0.11294 0.00000 0.00000 0.01346 0.00000
|
|
68 10PZ 0.00000 0.12270 0.00000 0.00000 0.01577
|
|
69 11PX 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
70 11PY 0.00245 0.00000 0.00000 0.00021 0.00000
|
|
71 11PZ 0.00000 0.00132 0.00000 0.00000 0.00012
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 10PX 0.10884
|
|
67 10PY 0.00000 0.10884
|
|
68 10PZ 0.00000 0.00000 0.08578
|
|
69 11PX 0.00418 0.00000 0.00000 0.00035
|
|
70 11PY 0.00000 0.00418 0.00000 0.00000 0.00035
|
|
71 11PZ 0.00000 0.00000 0.00213 0.00000 0.00000
|
|
72 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 11PZ 0.00036
|
|
72 12D 0 0.00000 0.00123
|
|
73 12D+1 0.00000 0.00000 0.00454
|
|
74 12D-1 0.00000 0.00000 0.00000 0.00454
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.00000 0.00133 0.00000 0.00000 0.00000
|
|
78 13D+1 0.00000 0.00000 0.00217 0.00000 0.00000
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00217 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 -0.00017 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00078 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00078 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 12D-2 0.00000
|
|
77 13D 0 0.00000 0.00427
|
|
78 13D+1 0.00000 0.00000 0.00287
|
|
79 13D-1 0.00000 0.00000 0.00000 0.00287
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
83 14D+1 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00018 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 13D-2 0.00000
|
|
82 14D 0 0.00000 0.00013
|
|
83 14D+1 0.00000 0.00000 0.00033
|
|
84 14D-1 0.00000 0.00000 0.00000 0.00033
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 14D-2 0.00000
|
|
87 15F 0 0.00000 0.00023
|
|
88 15F+1 0.00000 0.00000 0.00030
|
|
89 15F-1 0.00000 0.00000 0.00000 0.00030
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
95 16F+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 15F-2 0.00000
|
|
92 15F+3 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00000 0.00000 0.00000 0.00012
|
|
95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 16F-1 0.00001
|
|
97 16F+2 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 P 1S 1.99999 0.99999 0.99999 0.00000
|
|
2 2S 1.92802 0.96401 0.96401 0.00000
|
|
3 3S 1.09517 0.54759 0.54759 0.00000
|
|
4 4S 0.16290 0.08145 0.08145 0.00000
|
|
5 5S 0.62414 0.31207 0.31207 0.00000
|
|
6 6S -0.00047 -0.00024 -0.00024 0.00000
|
|
7 7PX 1.92592 0.96296 0.96296 0.00000
|
|
8 7PY 1.92592 0.96296 0.96296 0.00000
|
|
9 7PZ 1.93438 0.96719 0.96719 0.00000
|
|
10 8PX 0.48575 0.24287 0.24287 0.00000
|
|
11 8PY 0.48575 0.24287 0.24287 0.00000
|
|
12 8PZ 0.74037 0.37019 0.37019 0.00000
|
|
13 9PX 0.15847 0.07923 0.07923 0.00000
|
|
14 9PY 0.15847 0.07923 0.07923 0.00000
|
|
15 9PZ 0.21551 0.10775 0.10775 0.00000
|
|
16 10PX 0.35893 0.17947 0.17947 0.00000
|
|
17 10PY 0.35893 0.17947 0.17947 0.00000
|
|
18 10PZ 0.25803 0.12901 0.12901 0.00000
|
|
19 11PX 0.01262 0.00631 0.00631 0.00000
|
|
20 11PY 0.01262 0.00631 0.00631 0.00000
|
|
21 11PZ 0.00723 0.00362 0.00362 0.00000
|
|
22 12D 0 0.01444 0.00722 0.00722 0.00000
|
|
23 12D+1 0.03263 0.01631 0.01631 0.00000
|
|
24 12D-1 0.03263 0.01631 0.01631 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.01726 0.00863 0.00863 0.00000
|
|
28 13D+1 0.01153 0.00576 0.00576 0.00000
|
|
29 13D-1 0.01153 0.00576 0.00576 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00038 -0.00019 -0.00019 0.00000
|
|
33 14D+1 0.00944 0.00472 0.00472 0.00000
|
|
34 14D-1 0.00944 0.00472 0.00472 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00230 0.00115 0.00115 0.00000
|
|
38 15F+1 0.00345 0.00173 0.00173 0.00000
|
|
39 15F-1 0.00345 0.00173 0.00173 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00111 0.00055 0.00055 0.00000
|
|
45 16F+1 0.00127 0.00063 0.00063 0.00000
|
|
46 16F-1 0.00127 0.00063 0.00063 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000
|
|
51 2 P 1S 1.99999 0.99999 0.99999 0.00000
|
|
52 2S 1.92802 0.96401 0.96401 0.00000
|
|
53 3S 1.09517 0.54759 0.54759 0.00000
|
|
54 4S 0.16290 0.08145 0.08145 0.00000
|
|
55 5S 0.62414 0.31207 0.31207 0.00000
|
|
56 6S -0.00047 -0.00024 -0.00024 0.00000
|
|
57 7PX 1.92592 0.96296 0.96296 0.00000
|
|
58 7PY 1.92592 0.96296 0.96296 0.00000
|
|
59 7PZ 1.93438 0.96719 0.96719 0.00000
|
|
60 8PX 0.48575 0.24287 0.24287 0.00000
|
|
61 8PY 0.48575 0.24287 0.24287 0.00000
|
|
62 8PZ 0.74037 0.37019 0.37019 0.00000
|
|
63 9PX 0.15847 0.07923 0.07923 0.00000
|
|
64 9PY 0.15847 0.07923 0.07923 0.00000
|
|
65 9PZ 0.21551 0.10775 0.10775 0.00000
|
|
66 10PX 0.35893 0.17947 0.17947 0.00000
|
|
67 10PY 0.35893 0.17947 0.17947 0.00000
|
|
68 10PZ 0.25803 0.12901 0.12901 0.00000
|
|
69 11PX 0.01262 0.00631 0.00631 0.00000
|
|
70 11PY 0.01262 0.00631 0.00631 0.00000
|
|
71 11PZ 0.00723 0.00362 0.00362 0.00000
|
|
72 12D 0 0.01444 0.00722 0.00722 0.00000
|
|
73 12D+1 0.03263 0.01631 0.01631 0.00000
|
|
74 12D-1 0.03263 0.01631 0.01631 0.00000
|
|
75 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
77 13D 0 0.01726 0.00863 0.00863 0.00000
|
|
78 13D+1 0.01153 0.00576 0.00576 0.00000
|
|
79 13D-1 0.01153 0.00576 0.00576 0.00000
|
|
80 13D+2 0.00000 0.00000 0.00000 0.00000
|
|
81 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
82 14D 0 -0.00038 -0.00019 -0.00019 0.00000
|
|
83 14D+1 0.00944 0.00472 0.00472 0.00000
|
|
84 14D-1 0.00944 0.00472 0.00472 0.00000
|
|
85 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
86 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
87 15F 0 0.00230 0.00115 0.00115 0.00000
|
|
88 15F+1 0.00345 0.00173 0.00173 0.00000
|
|
89 15F-1 0.00345 0.00173 0.00173 0.00000
|
|
90 15F+2 0.00000 0.00000 0.00000 0.00000
|
|
91 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
92 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
93 15F-3 0.00000 0.00000 0.00000 0.00000
|
|
94 16F 0 0.00111 0.00055 0.00055 0.00000
|
|
95 16F+1 0.00127 0.00063 0.00063 0.00000
|
|
96 16F-1 0.00127 0.00063 0.00063 0.00000
|
|
97 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
98 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
99 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
100 16F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 P 14.078608 0.921392
|
|
2 P 0.921392 14.078608
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 P 0.000000 0.000000
|
|
2 P 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 P 0.000000 0.000000
|
|
2 P 0.000000 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 P 0.000000 0.000000
|
|
2 P 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 154.9440
|
|
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= -26.7936 YY= -26.7936 ZZ= -25.4113
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.4608 YY= -0.4608 ZZ= 0.9215
|
|
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= -44.7888 YYYY= -44.7888 ZZZZ= -187.2391 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -14.9296 XXZZ= -36.1181 YYZZ= -36.1181
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 6.282058473027D+01 E-N=-1.749745319952D+03 KE= 6.813546908963D+02
|
|
Symmetry AG KE= 2.807928895684D+02
|
|
Symmetry B1G KE= 2.715770177969D-34
|
|
Symmetry B2G KE= 2.953946856115D+01
|
|
Symmetry B3G KE= 2.953946856115D+01
|
|
Symmetry AU KE= 8.093947600245D-33
|
|
Symmetry B1U KE= 2.776901316518D+02
|
|
Symmetry B2U KE= 3.189636627691D+01
|
|
Symmetry B3U KE= 3.189636627691D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -79.977175 106.214934
|
|
2 (SGU)--O -79.977169 106.214943
|
|
3 (SGG)--O -7.519481 15.859416
|
|
4 (SGU)--O -7.518787 15.872249
|
|
5 (SGG)--O -5.411424 14.766412
|
|
6 (PIU)--O -5.410346 14.766775
|
|
7 (PIU)--O -5.410346 14.766775
|
|
8 (PIG)--O -5.410089 14.769734
|
|
9 (PIG)--O -5.410089 14.769734
|
|
10 (SGU)--O -5.409113 14.806497
|
|
11 (SGG)--O -0.902160 1.885578
|
|
12 (SGU)--O -0.608094 1.951377
|
|
13 (SGG)--O -0.408634 1.670105
|
|
14 (PIU)--O -0.371536 1.181408
|
|
15 (PIU)--O -0.371536 1.181408
|
|
16 (PIG)--V 0.014549 0.977606
|
|
17 (PIG)--V 0.014549 0.977606
|
|
18 (SGU)--V 0.048654 0.107304
|
|
19 (SGG)--V 0.078518 0.214484
|
|
20 (PIU)--V 0.083789 0.168957
|
|
21 (PIU)--V 0.083789 0.168957
|
|
22 (SGG)--V 0.095347 0.211560
|
|
23 (PIG)--V 0.111015 0.372654
|
|
24 (PIG)--V 0.111015 0.372654
|
|
25 (SGU)--V 0.167623 0.583851
|
|
26 (DLTG)--V 0.183173 0.282632
|
|
27 (DLTG)--V 0.183173 0.282632
|
|
28 (SGU)--V 0.226136 0.541753
|
|
29 (PIU)--V 0.254139 0.387199
|
|
30 (PIU)--V 0.254139 0.387199
|
|
31 (SGG)--V 0.258335 0.466174
|
|
32 (DLTU)--V 0.277202 0.324855
|
|
33 (DLTU)--V 0.277202 0.324855
|
|
34 (PIG)--V 0.318530 0.602130
|
|
35 (PIG)--V 0.318530 0.602130
|
|
36 (SGU)--V 0.362976 1.158665
|
|
37 (PIU)--V 0.461956 0.942158
|
|
38 (PIU)--V 0.461956 0.942158
|
|
39 (SGG)--V 0.519700 1.179175
|
|
40 (DLTG)--V 0.536337 0.891968
|
|
41 (DLTG)--V 0.536337 0.891968
|
|
42 (SGG)--V 0.554210 1.191851
|
|
43 (PIU)--V 0.568066 1.263076
|
|
44 (PIU)--V 0.568066 1.263076
|
|
45 (SGU)--V 0.595071 1.444078
|
|
46 (PHIU)--V 0.603976 0.668716
|
|
47 (PHIU)--V 0.603976 0.668716
|
|
48 (PIG)--V 0.633915 1.339441
|
|
49 (PIG)--V 0.633915 1.339441
|
|
50 (DLTU)--V 0.649866 1.012707
|
|
51 (DLTU)--V 0.649866 1.012707
|
|
52 (SGG)--V 0.675033 0.983016
|
|
53 (PIG)--V 0.710640 1.012656
|
|
54 (PIG)--V 0.710640 1.012656
|
|
55 (DLTG)--V 0.713722 0.820205
|
|
56 (DLTG)--V 0.713722 0.820205
|
|
57 (PHIG)--V 0.741323 0.800456
|
|
58 (PHIG)--V 0.741323 0.800456
|
|
59 (SGU)--V 0.804395 1.527546
|
|
60 (PIU)--V 0.917424 1.118667
|
|
61 (PIU)--V 0.917424 1.118667
|
|
62 (DLTU)--V 0.929615 1.078008
|
|
63 (DLTU)--V 0.929615 1.078008
|
|
64 (SGU)--V 1.049011 2.377511
|
|
65 (PIG)--V 1.158451 1.769127
|
|
66 (PIG)--V 1.158451 1.769127
|
|
67 (SGG)--V 1.288230 2.625752
|
|
68 (SGU)--V 1.362703 2.833919
|
|
69 (PIU)--V 1.594451 2.412302
|
|
70 (PIU)--V 1.594451 2.412302
|
|
71 (DLTG)--V 1.642136 2.697316
|
|
72 (DLTG)--V 1.642136 2.697316
|
|
73 (SGG)--V 1.681563 2.684874
|
|
74 (DLTU)--V 1.722403 2.783277
|
|
75 (DLTU)--V 1.722403 2.783277
|
|
76 (DLTG)--V 1.762232 2.302729
|
|
77 (DLTG)--V 1.762232 2.302729
|
|
78 (SGU)--V 1.813784 2.804608
|
|
79 (PHIU)--V 1.836553 2.320337
|
|
80 (PHIU)--V 1.836553 2.320337
|
|
81 (PIG)--V 1.878031 3.265128
|
|
82 (PIG)--V 1.878031 3.265128
|
|
83 (PHIG)--V 1.935276 2.432484
|
|
84 (PHIG)--V 1.935276 2.432484
|
|
85 (PIU)--V 1.957670 2.807038
|
|
86 (PIU)--V 1.957670 2.807038
|
|
87 (SGG)--V 2.043546 4.617131
|
|
88 (DLTU)--V 2.141543 2.676547
|
|
89 (DLTU)--V 2.141543 2.676547
|
|
90 (PIG)--V 2.296727 4.012907
|
|
91 (PIG)--V 2.296727 4.012907
|
|
92 (PIU)--V 2.327321 7.786690
|
|
93 (PIU)--V 2.327321 7.786690
|
|
94 (SGU)--V 2.386967 4.154630
|
|
95 (PIG)--V 2.727473 6.772080
|
|
96 (PIG)--V 2.727473 6.772080
|
|
97 (SGG)--V 2.935652 7.560315
|
|
98 (SGU)--V 3.326823 9.372025
|
|
99 (SGG)--V 4.365303 10.779811
|
|
100 (SGU)--V 5.024314 11.794243
|
|
Total kinetic energy from orbitals= 6.813546908963D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 P(31) 0.00000 0.00000 0.00000 0.00000
|
|
2 P(31) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 09:16:04 2019, MaxMem= 13421772800 cpu: 6.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\P2\LOOS\05-Apr-2019\0
|
|
\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\P\P,1,1.8953162\\
|
|
Version=ES64L-G09RevD.01\State=1-SGG\HF=-681.4907102\MP2=-681.7744242\
|
|
MP3=-681.7908988\PUHF=-681.4907102\PMP2-0=-681.7744242\MP4SDQ=-681.790
|
|
0521\CCSD=-681.7899316\CCSD(T)=-681.8122614\RMSD=2.076e-09\PG=D*H [C*(
|
|
P1.P1)]\\@
|
|
|
|
|
|
HEAVEN'S NET CASTS WIDE.
|
|
THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH.
|
|
|
|
-- LAO-TSU
|
|
Job cpu time: 0 days 3 hours 59 minutes 15.8 seconds.
|
|
File lengths (MBytes): RWF= 93 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 09:16:04 2019.
|