3489 lines
221 KiB
Plaintext
3489 lines
221 KiB
Plaintext
Entering Gaussian System, Link 0=g09
|
|
Input=Na2.inp
|
|
Output=Na2.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193065.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193066.
|
|
|
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
|
Gaussian, Inc. All Rights Reserved.
|
|
|
|
This is part of the Gaussian(R) 09 program. It is based on
|
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
|
Carnegie Mellon University). Gaussian is a federally registered
|
|
trademark of Gaussian, Inc.
|
|
|
|
This software contains proprietary and confidential information,
|
|
including trade secrets, belonging to Gaussian, Inc.
|
|
|
|
This software is provided under written license and may be
|
|
used, copied, transmitted, or stored only in accord with that
|
|
written license.
|
|
|
|
The following legend is applicable only to US Government
|
|
contracts under FAR:
|
|
|
|
RESTRICTED RIGHTS LEGEND
|
|
|
|
Use, reproduction and disclosure by the US Government is
|
|
subject to restrictions as set forth in subparagraphs (a)
|
|
and (c) of the Commercial Computer Software - Restricted
|
|
Rights clause in FAR 52.227-19.
|
|
|
|
Gaussian, Inc.
|
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
|
|
|
|
|
---------------------------------------------------------------
|
|
Warning -- This program may not be used in any manner that
|
|
competes with the business of Gaussian, Inc. or will provide
|
|
assistance to any competitor of Gaussian, Inc. The licensee
|
|
of this program is prohibited from giving any competitor of
|
|
Gaussian, Inc. access to this program. By using this program,
|
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
|
business of creating and licensing software in the field of
|
|
computational chemistry and represents and warrants to the
|
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
|
it will not use this program in any manner prohibited above.
|
|
---------------------------------------------------------------
|
|
|
|
|
|
Cite this work as:
|
|
Gaussian 09, Revision D.01,
|
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
|
|
|
******************************************
|
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
|
27-Mar-2019
|
|
******************************************
|
|
-------------------------------------
|
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
|
-------------------------------------
|
|
1/38=1/1;
|
|
2/12=2,17=6,18=5,40=1/2;
|
|
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
|
4//1;
|
|
5/5=2,38=5/2;
|
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
|
9/5=7,14=2/13;
|
|
6/7=3/1;
|
|
99/5=1,9=1/99;
|
|
Leave Link 1 at Wed Mar 27 04:29:26 2019, MaxMem= 0 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
|
G2
|
|
--
|
|
Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 1
|
|
Na
|
|
Na 1 R
|
|
Variables:
|
|
R 3.01496
|
|
|
|
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= 23 23
|
|
AtmWgt= 22.9897697 22.9897697
|
|
NucSpn= 3 3
|
|
AtZEff= 0.0000000 0.0000000
|
|
NQMom= 10.4000000 10.4000000
|
|
NMagM= 2.2175200 2.2175200
|
|
AtZNuc= 11.0000000 11.0000000
|
|
Leave Link 101 at Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
|
Input orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 11 0 0.000000 0.000000 0.000000
|
|
2 11 0 0.000000 0.000000 3.014958
|
|
---------------------------------------------------------------------
|
|
Stoichiometry Na2
|
|
Framework group D*H[C*(Na.Na)]
|
|
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 11 0 0.000000 0.000000 1.507479
|
|
2 11 0 0.000000 0.000000 -1.507479
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086
|
|
Leave Link 202 at Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: CC-pVTZ (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 26 primitive shells out of 130 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 2.848722839022
|
|
0.4230000000D+06 0.1806633663D-04
|
|
0.6334000000D+05 0.1404653610D-03
|
|
0.1441000000D+05 0.7386234306D-03
|
|
0.4077000000D+04 0.3112606613D-02
|
|
0.1328000000D+04 0.1121093439D-01
|
|
0.4786000000D+03 0.3529193050D-01
|
|
0.1862000000D+03 0.9601527433D-01
|
|
0.7692000000D+02 0.2137976842D+00
|
|
0.3332000000D+02 0.3488089869D+00
|
|
0.1500000000D+02 0.3247361511D+00
|
|
0.6869000000D+01 0.1126787738D+00
|
|
0.2683000000D+01 0.6708051710D-02
|
|
Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 2.848722839022
|
|
0.1441000000D+05 0.1412362109D-05
|
|
0.1328000000D+04 -0.1329351083D-05
|
|
0.4786000000D+03 -0.2421566066D-03
|
|
0.1862000000D+03 -0.1498404072D-02
|
|
0.7692000000D+02 -0.9903755099D-02
|
|
0.3332000000D+02 -0.3757682336D-01
|
|
0.1500000000D+02 -0.1008063813D+00
|
|
0.6869000000D+01 -0.1978746630D-01
|
|
0.2683000000D+01 0.4137681560D+00
|
|
0.1109000000D+01 0.6841266772D+00
|
|
Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 2.848722839022
|
|
0.1328000000D+04 0.3268366361D-05
|
|
0.4786000000D+03 -0.8866438771D-05
|
|
0.7692000000D+02 -0.2997176206D-03
|
|
0.3332000000D+02 -0.5982616368D-03
|
|
0.1500000000D+02 -0.2569340336D-02
|
|
0.6869000000D+01 0.9374788683D-03
|
|
0.2683000000D+01 -0.1634511811D-02
|
|
0.1109000000D+01 -0.2472541237D-01
|
|
0.6015000000D-01 0.1007247249D+01
|
|
Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.848722839022
|
|
0.4540000000D+00 0.1000000000D+01
|
|
Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.848722839022
|
|
0.2382000000D-01 0.1000000000D+01
|
|
Atom Na1 Shell 6 P 7 bf 6 - 8 0.000000000000 0.000000000000 2.848722839022
|
|
0.2433000000D+03 0.2245300678D-02
|
|
0.5739000000D+02 0.1741063875D-01
|
|
0.1810000000D+02 0.7746117816D-01
|
|
0.6575000000D+01 0.2192470596D+00
|
|
0.2521000000D+01 0.3787666021D+00
|
|
0.9607000000D+00 0.3952199963D+00
|
|
0.3512000000D+00 0.1605649911D+00
|
|
Atom Na1 Shell 7 P 7 bf 9 - 11 0.000000000000 0.000000000000 2.848722839022
|
|
0.5739000000D+02 -0.1016218231D-03
|
|
0.1810000000D+02 -0.4568732466D-03
|
|
0.6575000000D+01 -0.4473652440D-02
|
|
0.2521000000D+01 -0.5107454228D-02
|
|
0.9607000000D+00 -0.3275057616D-01
|
|
0.3512000000D+00 -0.1846024484D-01
|
|
0.9827000000D-01 0.1019243986D+01
|
|
Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.848722839022
|
|
0.3734000000D-01 0.1000000000D+01
|
|
Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.848722839022
|
|
0.1500000000D-01 0.1000000000D+01
|
|
Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.848722839022
|
|
0.1367000000D+00 0.1000000000D+01
|
|
Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.848722839022
|
|
0.6360000000D-01 0.1000000000D+01
|
|
Atom Na1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 2.848722839022
|
|
0.1397000000D+00 0.1000000000D+01
|
|
Atom Na2 Shell 13 S 12 bf 35 - 35 0.000000000000 0.000000000000 -2.848722839022
|
|
0.4230000000D+06 0.1806633663D-04
|
|
0.6334000000D+05 0.1404653610D-03
|
|
0.1441000000D+05 0.7386234306D-03
|
|
0.4077000000D+04 0.3112606613D-02
|
|
0.1328000000D+04 0.1121093439D-01
|
|
0.4786000000D+03 0.3529193050D-01
|
|
0.1862000000D+03 0.9601527433D-01
|
|
0.7692000000D+02 0.2137976842D+00
|
|
0.3332000000D+02 0.3488089869D+00
|
|
0.1500000000D+02 0.3247361511D+00
|
|
0.6869000000D+01 0.1126787738D+00
|
|
0.2683000000D+01 0.6708051710D-02
|
|
Atom Na2 Shell 14 S 10 bf 36 - 36 0.000000000000 0.000000000000 -2.848722839022
|
|
0.1441000000D+05 0.1412362109D-05
|
|
0.1328000000D+04 -0.1329351083D-05
|
|
0.4786000000D+03 -0.2421566066D-03
|
|
0.1862000000D+03 -0.1498404072D-02
|
|
0.7692000000D+02 -0.9903755099D-02
|
|
0.3332000000D+02 -0.3757682336D-01
|
|
0.1500000000D+02 -0.1008063813D+00
|
|
0.6869000000D+01 -0.1978746630D-01
|
|
0.2683000000D+01 0.4137681560D+00
|
|
0.1109000000D+01 0.6841266772D+00
|
|
Atom Na2 Shell 15 S 9 bf 37 - 37 0.000000000000 0.000000000000 -2.848722839022
|
|
0.1328000000D+04 0.3268366361D-05
|
|
0.4786000000D+03 -0.8866438771D-05
|
|
0.7692000000D+02 -0.2997176206D-03
|
|
0.3332000000D+02 -0.5982616368D-03
|
|
0.1500000000D+02 -0.2569340336D-02
|
|
0.6869000000D+01 0.9374788683D-03
|
|
0.2683000000D+01 -0.1634511811D-02
|
|
0.1109000000D+01 -0.2472541237D-01
|
|
0.6015000000D-01 0.1007247249D+01
|
|
Atom Na2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -2.848722839022
|
|
0.4540000000D+00 0.1000000000D+01
|
|
Atom Na2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -2.848722839022
|
|
0.2382000000D-01 0.1000000000D+01
|
|
Atom Na2 Shell 18 P 7 bf 40 - 42 0.000000000000 0.000000000000 -2.848722839022
|
|
0.2433000000D+03 0.2245300678D-02
|
|
0.5739000000D+02 0.1741063875D-01
|
|
0.1810000000D+02 0.7746117816D-01
|
|
0.6575000000D+01 0.2192470596D+00
|
|
0.2521000000D+01 0.3787666021D+00
|
|
0.9607000000D+00 0.3952199963D+00
|
|
0.3512000000D+00 0.1605649911D+00
|
|
Atom Na2 Shell 19 P 7 bf 43 - 45 0.000000000000 0.000000000000 -2.848722839022
|
|
0.5739000000D+02 -0.1016218231D-03
|
|
0.1810000000D+02 -0.4568732466D-03
|
|
0.6575000000D+01 -0.4473652440D-02
|
|
0.2521000000D+01 -0.5107454228D-02
|
|
0.9607000000D+00 -0.3275057616D-01
|
|
0.3512000000D+00 -0.1846024484D-01
|
|
0.9827000000D-01 0.1019243986D+01
|
|
Atom Na2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -2.848722839022
|
|
0.3734000000D-01 0.1000000000D+01
|
|
Atom Na2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -2.848722839022
|
|
0.1500000000D-01 0.1000000000D+01
|
|
Atom Na2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -2.848722839022
|
|
0.1367000000D+00 0.1000000000D+01
|
|
Atom Na2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -2.848722839022
|
|
0.6360000000D-01 0.1000000000D+01
|
|
Atom Na2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -2.848722839022
|
|
0.1397000000D+00 0.1000000000D+01
|
|
There are 18 symmetry adapted cartesian basis functions of AG symmetry.
|
|
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
|
|
There are 9 symmetry adapted cartesian basis functions of B2G symmetry.
|
|
There are 9 symmetry adapted cartesian basis functions of B3G symmetry.
|
|
There are 3 symmetry adapted cartesian basis functions of AU symmetry.
|
|
There are 18 symmetry adapted cartesian basis functions of B1U symmetry.
|
|
There are 9 symmetry adapted cartesian basis functions of B2U symmetry.
|
|
There are 9 symmetry adapted cartesian basis functions of B3U symmetry.
|
|
There are 15 symmetry adapted basis functions of AG symmetry.
|
|
There are 3 symmetry adapted basis functions of B1G symmetry.
|
|
There are 8 symmetry adapted basis functions of B2G symmetry.
|
|
There are 8 symmetry adapted basis functions of B3G symmetry.
|
|
There are 3 symmetry adapted basis functions of AU symmetry.
|
|
There are 15 symmetry adapted basis functions of B1U symmetry.
|
|
There are 8 symmetry adapted basis functions of B2U symmetry.
|
|
There are 8 symmetry adapted basis functions of B3U symmetry.
|
|
68 basis functions, 206 primitive gaussians, 78 cartesian basis functions
|
|
11 alpha electrons 11 beta electrons
|
|
nuclear repulsion energy 21.2375873045 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 Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
One-electron integral symmetry used in STVInt
|
|
NBasis= 68 RedAO= T EigKep= 1.69D-03 NBF= 15 3 8 8 3 15 8 8
|
|
NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8
|
|
Leave Link 302 at Wed Mar 27 04:29:27 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Wed Mar 27 04:29:27 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -323.319947723979
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU)
|
|
(PIG) (PIG) (SGG)
|
|
Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG)
|
|
(PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG)
|
|
(PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
|
|
(PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU)
|
|
(PIU) (DLTG) (DLTG) (SGG) (PHIU) (PHIU) (DLTU)
|
|
(DLTU) (DLTG) (DLTG) (PHIG) (PHIG) (PIG) (PIG)
|
|
(SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG)
|
|
(SGU) (SGG) (SGU)
|
|
The electronic state of the initial guess is 1-SGG.
|
|
Leave Link 401 at Wed Mar 27 04:29:27 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4819144.
|
|
IVT= 38098 IEndB= 38098 NGot= 33554432 MDV= 32790873
|
|
LenX= 32790873 LenY= 32784348
|
|
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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -323.686703236245
|
|
DIIS: error= 5.44D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -323.686703236245 IErMin= 1 ErrMin= 5.44D-02
|
|
ErrMax= 5.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-02 BMatP= 6.74D-02
|
|
IDIUse=3 WtCom= 4.56D-01 WtEn= 5.44D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.183 Goal= None Shift= 0.000
|
|
GapD= 0.183 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=5.21D-03 MaxDP=7.56D-02 OVMax= 6.96D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -323.700034018761 Delta-E= -0.013330782517 Rises=F Damp=T
|
|
DIIS: error= 2.70D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -323.700034018761 IErMin= 2 ErrMin= 2.70D-02
|
|
ErrMax= 2.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-02 BMatP= 6.74D-02
|
|
IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-01
|
|
Coeff-Com: -0.988D+00 0.199D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.721D+00 0.172D+01
|
|
Gap= 0.168 Goal= None Shift= 0.000
|
|
RMSDP=2.86D-03 MaxDP=4.93D-02 DE=-1.33D-02 OVMax= 2.33D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -323.714434246658 Delta-E= -0.014400227897 Rises=F Damp=F
|
|
DIIS: error= 1.25D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -323.714434246658 IErMin= 3 ErrMin= 1.25D-03
|
|
ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 1.68D-02
|
|
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02
|
|
Coeff-Com: 0.334D+00-0.677D+00 0.134D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.330D+00-0.669D+00 0.134D+01
|
|
Gap= 0.170 Goal= None Shift= 0.000
|
|
RMSDP=5.30D-04 MaxDP=1.36D-02 DE=-1.44D-02 OVMax= 1.44D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -323.714554321247 Delta-E= -0.000120074589 Rises=F Damp=F
|
|
DIIS: error= 1.89D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -323.714554321247 IErMin= 4 ErrMin= 1.89D-04
|
|
ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-07 BMatP= 1.71D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03
|
|
Coeff-Com: -0.882D-01 0.180D+00-0.463D+00 0.137D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.880D-01 0.179D+00-0.462D+00 0.137D+01
|
|
Gap= 0.170 Goal= None Shift= 0.000
|
|
RMSDP=1.48D-04 MaxDP=3.79D-03 DE=-1.20D-04 OVMax= 3.56D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -323.714559793710 Delta-E= -0.000005472463 Rises=F Damp=F
|
|
DIIS: error= 1.59D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -323.714559793710 IErMin= 5 ErrMin= 1.59D-05
|
|
ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-09 BMatP= 6.67D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.798D-02-0.163D-01 0.440D-01-0.181D+00 0.115D+01
|
|
Coeff: 0.798D-02-0.163D-01 0.440D-01-0.181D+00 0.115D+01
|
|
Gap= 0.170 Goal= None Shift= 0.000
|
|
RMSDP=1.33D-05 MaxDP=3.38D-04 DE=-5.47D-06 OVMax= 3.48D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -323.714559858896 Delta-E= -0.000000065186 Rises=F Damp=F
|
|
DIIS: error= 5.33D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -323.714559858896 IErMin= 6 ErrMin= 5.33D-06
|
|
ErrMax= 5.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-10 BMatP= 6.52D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.261D-02 0.532D-02-0.167D-01 0.826D-01-0.657D+00 0.159D+01
|
|
Coeff: -0.261D-02 0.532D-02-0.167D-01 0.826D-01-0.657D+00 0.159D+01
|
|
Gap= 0.170 Goal= None Shift= 0.000
|
|
RMSDP=3.19D-06 MaxDP=6.85D-05 DE=-6.52D-08 OVMax= 1.36D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -323.714559865001 Delta-E= -0.000000006105 Rises=F Damp=F
|
|
DIIS: error= 6.51D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -323.714559865001 IErMin= 7 ErrMin= 6.51D-07
|
|
ErrMax= 6.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-12 BMatP= 6.09D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.535D-03-0.109D-02 0.345D-02-0.186D-01 0.159D+00-0.441D+00
|
|
Coeff-Com: 0.130D+01
|
|
Coeff: 0.535D-03-0.109D-02 0.345D-02-0.186D-01 0.159D+00-0.441D+00
|
|
Coeff: 0.130D+01
|
|
Gap= 0.170 Goal= None Shift= 0.000
|
|
RMSDP=2.41D-07 MaxDP=3.27D-06 DE=-6.11D-09 OVMax= 1.43D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -323.714559865069 Delta-E= -0.000000000068 Rises=F Damp=F
|
|
DIIS: error= 8.23D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -323.714559865069 IErMin= 8 ErrMin= 8.23D-08
|
|
ErrMax= 8.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 6.52D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.125D-03 0.254D-03-0.781D-03 0.428D-02-0.367D-01 0.105D+00
|
|
Coeff-Com: -0.378D+00 0.131D+01
|
|
Coeff: -0.125D-03 0.254D-03-0.781D-03 0.428D-02-0.367D-01 0.105D+00
|
|
Coeff: -0.378D+00 0.131D+01
|
|
Gap= 0.170 Goal= None Shift= 0.000
|
|
RMSDP=5.62D-08 MaxDP=9.63D-07 DE=-6.78D-11 OVMax= 1.98D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -323.714559865071 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 1.20D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -323.714559865071 IErMin= 9 ErrMin= 1.20D-08
|
|
ErrMax= 1.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-15 BMatP= 1.24D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.900D-05-0.182D-04 0.504D-04-0.273D-03 0.220D-02-0.729D-02
|
|
Coeff-Com: 0.333D-01-0.266D+00 0.124D+01
|
|
Coeff: 0.900D-05-0.182D-04 0.504D-04-0.273D-03 0.220D-02-0.729D-02
|
|
Coeff: 0.333D-01-0.266D+00 0.124D+01
|
|
Gap= 0.170 Goal= None Shift= 0.000
|
|
RMSDP=8.72D-09 MaxDP=1.23D-07 DE=-1.88D-12 OVMax= 3.75D-07
|
|
|
|
SCF Done: E(ROHF) = -323.714559865 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.87D-08 -V/T= 1.9999
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.237493536632D+02 PE=-8.222639737682D+02 EE= 1.535624729354D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Wed Mar 27 04:29:28 2019, MaxMem= 33554432 cpu: 0.7
|
|
(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= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 2.40D-04
|
|
Largest core mixing into a valence orbital is 7.64D-05
|
|
Largest valence mixing into a core orbital is 2.40D-04
|
|
Largest core mixing into a valence orbital is 7.64D-05
|
|
Range of M.O.s used for correlation: 11 68
|
|
NBasis= 68 NAE= 11 NBE= 11 NFC= 10 NFV= 0
|
|
NROrb= 58 NOA= 1 NOB= 1 NVA= 57 NVB= 57
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.10678292D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.10678292D+02
|
|
|
|
Singles contribution to E2= -0.7931378970D-16
|
|
Leave Link 801 at Wed Mar 27 04:29:29 2019, MaxMem= 33554432 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 1 LenV= 33203205
|
|
LASXX= 12354 LTotXX= 12354 LenRXX= 25626
|
|
LTotAB= 13272 MaxLAS= 100514 LenRXY= 0
|
|
NonZer= 37980 LenScr= 720896 LnRSAI= 100514
|
|
LnScr1= 720896 LExtra= 0 Total= 1567932
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 1.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 1 LenV= 33203205
|
|
LASXX= 12354 LTotXX= 12354 LenRXX= 25124
|
|
LTotAB= 12770 MaxLAS= 100514 LenRXY= 0
|
|
NonZer= 37478 LenScr= 720896 LnRSAI= 100514
|
|
LnScr1= 720896 LExtra= 0 Total= 1567430
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 1.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
alpha-beta T2 = 0.3369074483D-01 E2= -0.1919754986D-01
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
ANorm= 0.1016705830D+01
|
|
E2 = -0.1919754986D-01 EUMP2 = -0.32373375741493D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.32371455987D+03 E(PMP2)= -0.32373375741D+03
|
|
Leave Link 804 at Wed Mar 27 04:29:30 2019, MaxMem= 33554432 cpu: 1.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
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=4702969.
|
|
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= 2346 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= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
MP4(R+Q)= 0.50222199D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 7.3339030D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0185718504
|
|
E3= -0.43754401D-02 EROMP3= -0.32373813286D+03
|
|
E4(SDQ)= -0.20177330D-02 ROMP4(SDQ)= -0.32374015059D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.18550770E-01 E(Corr)= -323.73311064
|
|
NORM(A)= 0.10155029D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 6.9357758D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0188456321
|
|
DE(Corr)= -0.22783481E-01 E(CORR)= -323.73734335 Delta=-4.23D-03
|
|
NORM(A)= 0.10160976D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 6.7210389D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0207528185
|
|
DE(Corr)= -0.22932127E-01 E(CORR)= -323.73749199 Delta=-1.49D-04
|
|
NORM(A)= 0.10207568D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 5.2835795D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0746611342
|
|
DE(Corr)= -0.23897312E-01 E(CORR)= -323.73845718 Delta=-9.65D-04
|
|
NORM(A)= 0.14823595D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 4.7852453D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0335219913
|
|
DE(Corr)= -0.45834287E-01 E(CORR)= -323.76039415 Delta=-2.19D-02
|
|
NORM(A)= 0.10775298D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 5.3118759D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0264894888
|
|
DE(Corr)= -0.30378851E-01 E(CORR)= -323.74493872 Delta= 1.55D-02
|
|
NORM(A)= 0.10411836D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 7.1001472D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0270692100
|
|
DE(Corr)= -0.26907159E-01 E(CORR)= -323.74146702 Delta= 3.47D-03
|
|
NORM(A)= 0.10438538D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 2.0950893D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0273356396
|
|
DE(Corr)= -0.27185671E-01 E(CORR)= -323.74174554 Delta=-2.79D-04
|
|
NORM(A)= 0.10451519D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 4.2584472D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0273232690
|
|
DE(Corr)= -0.27311476E-01 E(CORR)= -323.74187134 Delta=-1.26D-04
|
|
NORM(A)= 0.10450951D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 3.0605207D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0272886269
|
|
DE(Corr)= -0.27304927E-01 E(CORR)= -323.74186479 Delta= 6.55D-06
|
|
NORM(A)= 0.10449323D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.9217319D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0272891309
|
|
DE(Corr)= -0.27288845E-01 E(CORR)= -323.74184871 Delta= 1.61D-05
|
|
NORM(A)= 0.10449349D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 7.8529189D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0272889777
|
|
DE(Corr)= -0.27289015E-01 E(CORR)= -323.74184888 Delta=-1.70D-07
|
|
NORM(A)= 0.10449343D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 2.4860663D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0272889944
|
|
DE(Corr)= -0.27288989E-01 E(CORR)= -323.74184885 Delta= 2.62D-08
|
|
NORM(A)= 0.10449344D+01
|
|
CI/CC converged in 13 iterations to DelEn= 2.62D-08 Conv= 1.00D-07 ErrA1= 2.49D-06 Conv= 1.00D-05
|
|
Largest amplitude= 9.84D-02
|
|
Time for triples= 0.00 seconds.
|
|
T4(CCSD)= 0.00000000D+00
|
|
T5(CCSD)= 0.00000000D+00
|
|
CCSD(T)= -0.32374184885D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 04:29:39 2019, MaxMem= 33554432 cpu: 2.3
|
|
(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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
(PIG) (SGU) (SGG)
|
|
Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU)
|
|
(PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG)
|
|
(SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
|
|
(SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU)
|
|
(PIU) (DLTG) (DLTG) (PHIU) (PHIU) (DLTG) (DLTG)
|
|
(SGG) (DLTU) (DLTU) (PHIG) (PHIG) (PIG) (PIG)
|
|
(SGG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG)
|
|
(SGU) (SGG) (SGU)
|
|
The electronic state is 1-SGG.
|
|
Alpha occ. eigenvalues -- -40.46425 -40.46425 -2.78437 -2.78422 -1.50664
|
|
Alpha occ. eigenvalues -- -1.50505 -1.50505 -1.50471 -1.50471 -1.50440
|
|
Alpha occ. eigenvalues -- -0.16720
|
|
Alpha virt. eigenvalues -- 0.00269 0.02183 0.02183 0.03170 0.04094
|
|
Alpha virt. eigenvalues -- 0.04094 0.04991 0.08611 0.08611 0.08991
|
|
Alpha virt. eigenvalues -- 0.11695 0.12245 0.12245 0.12249 0.16780
|
|
Alpha virt. eigenvalues -- 0.16780 0.18886 0.19682 0.19682 0.21661
|
|
Alpha virt. eigenvalues -- 0.21661 0.26387 0.27733 0.27733 0.29679
|
|
Alpha virt. eigenvalues -- 0.30730 0.32146 0.32146 0.35319 0.35319
|
|
Alpha virt. eigenvalues -- 0.47921 0.50397 0.50397 0.51824 0.51824
|
|
Alpha virt. eigenvalues -- 0.55231 0.55231 0.55725 0.55725 0.56122
|
|
Alpha virt. eigenvalues -- 0.56305 0.56305 0.61475 0.61475 0.62541
|
|
Alpha virt. eigenvalues -- 0.62541 0.66217 0.68021 0.68857 0.68857
|
|
Alpha virt. eigenvalues -- 0.72737 0.72737 0.89190 0.89190 1.00162
|
|
Alpha virt. eigenvalues -- 1.84565 2.25719
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O
|
|
Eigenvalues -- -40.46425 -40.46425 -2.78437 -2.78422 -1.50664
|
|
1 1 Na 1S 0.70693 0.70693 -0.17353 -0.17356 0.00100
|
|
2 2S 0.00062 0.00062 0.58024 0.58020 -0.00481
|
|
3 3S 0.00003 -0.00001 0.00224 0.00098 0.00055
|
|
4 4S 0.00014 0.00014 0.17334 0.17383 0.00141
|
|
5 5S 0.00000 0.00000 -0.00057 -0.00006 -0.00056
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00003 0.00003 0.00409 0.00412 0.70570
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00004 -0.00001 0.00061 0.00274 0.00322
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.00078 -0.00145 0.00072
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00032 0.00035 -0.00010
|
|
18 10D 0 0.00001 0.00000 0.00011 -0.00132 0.00083
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00001 0.00000 0.00033 0.00012 -0.00088
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 -0.00001 0.00000 -0.00023 0.00059 -0.00002
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S -0.70693 0.70693 -0.17353 0.17356 0.00100
|
|
36 2S -0.00062 0.00062 0.58024 -0.58020 -0.00481
|
|
37 3S -0.00003 -0.00001 0.00224 -0.00098 0.00055
|
|
38 4S -0.00014 0.00014 0.17334 -0.17383 0.00141
|
|
39 5S 0.00000 0.00000 -0.00057 0.00006 -0.00056
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6PZ 0.00003 -0.00003 -0.00409 0.00412 -0.70570
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ -0.00004 0.00001 -0.00061 0.00274 -0.00322
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 0.00078 -0.00145 -0.00072
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 -0.00032 0.00035 0.00010
|
|
52 10D 0 -0.00001 0.00000 0.00011 0.00132 0.00083
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 -0.00001 0.00000 0.00033 -0.00012 -0.00088
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 -0.00001 0.00000 0.00023 0.00059 0.00002
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-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 -- -1.50505 -1.50505 -1.50471 -1.50471 -1.50440
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00143
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00571
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.01560
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.00091
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.00177
|
|
6 6PX 0.00000 0.70646 0.70680 0.00000 0.00000
|
|
7 6PY 0.70646 0.00000 0.00000 0.70680 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.70731
|
|
9 7PX 0.00000 0.00207 0.00094 0.00000 0.00000
|
|
10 7PY 0.00207 0.00000 0.00000 0.00094 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00761
|
|
12 8PX 0.00000 0.00109 0.00171 0.00000 0.00000
|
|
13 8PY 0.00109 0.00000 0.00000 0.00171 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00245
|
|
15 9PX 0.00000 -0.00034 -0.00069 0.00000 0.00000
|
|
16 9PY -0.00034 0.00000 0.00000 -0.00069 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00067
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00572
|
|
19 10D+1 0.00000 0.00109 0.00243 0.00000 0.00000
|
|
20 10D-1 0.00109 0.00000 0.00000 0.00243 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00139
|
|
24 11D+1 0.00000 -0.00091 -0.00084 0.00000 0.00000
|
|
25 11D-1 -0.00091 0.00000 0.00000 -0.00084 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.00181
|
|
29 12F+1 0.00000 0.00036 -0.00089 0.00000 0.00000
|
|
30 12F-1 0.00036 0.00000 0.00000 -0.00089 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.00143
|
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00571
|
|
37 3S 0.00000 0.00000 0.00000 0.00000 -0.01560
|
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00091
|
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00177
|
|
40 6PX 0.00000 0.70646 -0.70680 0.00000 0.00000
|
|
41 6PY 0.70646 0.00000 0.00000 -0.70680 0.00000
|
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.70731
|
|
43 7PX 0.00000 0.00207 -0.00094 0.00000 0.00000
|
|
44 7PY 0.00207 0.00000 0.00000 -0.00094 0.00000
|
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00761
|
|
46 8PX 0.00000 0.00109 -0.00171 0.00000 0.00000
|
|
47 8PY 0.00109 0.00000 0.00000 -0.00171 0.00000
|
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00245
|
|
49 9PX 0.00000 -0.00034 0.00069 0.00000 0.00000
|
|
50 9PY -0.00034 0.00000 0.00000 0.00069 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00067
|
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00572
|
|
53 10D+1 0.00000 -0.00109 0.00243 0.00000 0.00000
|
|
54 10D-1 -0.00109 0.00000 0.00000 0.00243 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00139
|
|
58 11D+1 0.00000 0.00091 -0.00084 0.00000 0.00000
|
|
59 11D-1 0.00091 0.00000 0.00000 -0.00084 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 -0.00181
|
|
63 12F+1 0.00000 0.00036 0.00089 0.00000 0.00000
|
|
64 12F-1 0.00036 0.00000 0.00000 0.00089 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(SGG)--O (SGU)--V (PIU)--V (PIU)--V (SGG)--V
|
|
Eigenvalues -- -0.16720 0.00269 0.02183 0.02183 0.03170
|
|
1 1 Na 1S 0.02641 0.01374 0.00000 0.00000 -0.00510
|
|
2 2S -0.10971 -0.05509 0.00000 0.00000 0.00779
|
|
3 3S 0.31682 0.19069 0.00000 0.00000 -0.36556
|
|
4 4S -0.11184 -0.06190 0.00000 0.00000 0.02072
|
|
5 5S 0.27679 -0.45685 0.00000 0.00000 0.74680
|
|
6 6PX 0.00000 0.00000 0.00000 -0.03954 0.00000
|
|
7 6PY 0.00000 0.00000 -0.03954 0.00000 0.00000
|
|
8 6PZ 0.03571 -0.03211 0.00000 0.00000 -0.03232
|
|
9 7PX 0.00000 0.00000 0.00000 0.09412 0.00000
|
|
10 7PY 0.00000 0.00000 0.09412 0.00000 0.00000
|
|
11 7PZ -0.03495 0.04928 0.00000 0.00000 0.13522
|
|
12 8PX 0.00000 0.00000 0.00000 -0.09784 0.00000
|
|
13 8PY 0.00000 0.00000 -0.09784 0.00000 0.00000
|
|
14 8PZ -0.04840 0.16505 0.00000 0.00000 -0.26255
|
|
15 9PX 0.00000 0.00000 0.00000 0.56813 0.00000
|
|
16 9PY 0.00000 0.00000 0.56813 0.00000 0.00000
|
|
17 9PZ -0.00148 0.59419 0.00000 0.00000 1.24450
|
|
18 10D 0 0.00753 0.00558 0.00000 0.00000 -0.00560
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.00523 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.00523 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00634 -0.02679 0.00000 0.00000 0.07004
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00334 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00334 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 -0.00234 0.00048 0.00000 0.00000 -0.02109
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00033 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00033 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.02641 -0.01374 0.00000 0.00000 -0.00510
|
|
36 2S -0.10971 0.05509 0.00000 0.00000 0.00779
|
|
37 3S 0.31682 -0.19069 0.00000 0.00000 -0.36556
|
|
38 4S -0.11184 0.06190 0.00000 0.00000 0.02072
|
|
39 5S 0.27679 0.45685 0.00000 0.00000 0.74680
|
|
40 6PX 0.00000 0.00000 0.00000 -0.03954 0.00000
|
|
41 6PY 0.00000 0.00000 -0.03954 0.00000 0.00000
|
|
42 6PZ -0.03571 -0.03211 0.00000 0.00000 0.03232
|
|
43 7PX 0.00000 0.00000 0.00000 0.09412 0.00000
|
|
44 7PY 0.00000 0.00000 0.09412 0.00000 0.00000
|
|
45 7PZ 0.03495 0.04928 0.00000 0.00000 -0.13522
|
|
46 8PX 0.00000 0.00000 0.00000 -0.09784 0.00000
|
|
47 8PY 0.00000 0.00000 -0.09784 0.00000 0.00000
|
|
48 8PZ 0.04840 0.16505 0.00000 0.00000 0.26255
|
|
49 9PX 0.00000 0.00000 0.00000 0.56813 0.00000
|
|
50 9PY 0.00000 0.00000 0.56813 0.00000 0.00000
|
|
51 9PZ 0.00148 0.59419 0.00000 0.00000 -1.24450
|
|
52 10D 0 0.00753 -0.00558 0.00000 0.00000 -0.00560
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00523 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00523 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00634 0.02679 0.00000 0.00000 0.07004
|
|
58 11D+1 0.00000 0.00000 0.00000 -0.00334 0.00000
|
|
59 11D-1 0.00000 0.00000 -0.00334 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00234 0.00048 0.00000 0.00000 0.02109
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00033 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00033 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 0.04094 0.04094 0.04991 0.08611 0.08611
|
|
1 1 Na 1S 0.00000 0.00000 0.01270 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.06142 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.01408 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.05644 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 4.96834 0.00000 0.00000
|
|
6 6PX -0.01701 0.00000 0.00000 0.00000 -0.06902
|
|
7 6PY 0.00000 -0.01701 0.00000 -0.06902 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.02797 0.00000 0.00000
|
|
9 7PX 0.08424 0.00000 0.00000 0.00000 -0.09627
|
|
10 7PY 0.00000 0.08424 0.00000 -0.09627 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.04873 0.00000 0.00000
|
|
12 8PX -0.43848 0.00000 0.00000 0.00000 1.06808
|
|
13 8PY 0.00000 -0.43848 0.00000 1.06808 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.72609 0.00000 0.00000
|
|
15 9PX 1.83741 0.00000 0.00000 0.00000 -0.75293
|
|
16 9PY 0.00000 1.83741 0.00000 -0.75293 0.00000
|
|
17 9PZ 0.00000 0.00000 -1.68048 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.04844 0.00000 0.00000
|
|
19 10D+1 0.00435 0.00000 0.00000 0.00000 -0.01701
|
|
20 10D-1 0.00000 0.00435 0.00000 -0.01701 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.26451 0.00000 0.00000
|
|
24 11D+1 0.07719 0.00000 0.00000 0.00000 0.04129
|
|
25 11D-1 0.00000 0.07719 0.00000 0.04129 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 -0.00690 0.00000 0.00000
|
|
29 12F+1 -0.01451 0.00000 0.00000 0.00000 0.00432
|
|
30 12F-1 0.00000 -0.01451 0.00000 0.00432 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 0.00000 -0.01270 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 0.06142 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 0.01408 0.00000 0.00000
|
|
38 4S 0.00000 0.00000 0.05644 0.00000 0.00000
|
|
39 5S 0.00000 0.00000 -4.96834 0.00000 0.00000
|
|
40 6PX 0.01701 0.00000 0.00000 0.00000 -0.06902
|
|
41 6PY 0.00000 0.01701 0.00000 -0.06902 0.00000
|
|
42 6PZ 0.00000 0.00000 -0.02797 0.00000 0.00000
|
|
43 7PX -0.08424 0.00000 0.00000 0.00000 -0.09627
|
|
44 7PY 0.00000 -0.08424 0.00000 -0.09627 0.00000
|
|
45 7PZ 0.00000 0.00000 -0.04873 0.00000 0.00000
|
|
46 8PX 0.43848 0.00000 0.00000 0.00000 1.06808
|
|
47 8PY 0.00000 0.43848 0.00000 1.06808 0.00000
|
|
48 8PZ 0.00000 0.00000 -0.72609 0.00000 0.00000
|
|
49 9PX -1.83741 0.00000 0.00000 0.00000 -0.75293
|
|
50 9PY 0.00000 -1.83741 0.00000 -0.75293 0.00000
|
|
51 9PZ 0.00000 0.00000 -1.68048 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.04844 0.00000 0.00000
|
|
53 10D+1 0.00435 0.00000 0.00000 0.00000 0.01701
|
|
54 10D-1 0.00000 0.00435 0.00000 0.01701 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 -0.26451 0.00000 0.00000
|
|
58 11D+1 0.07719 0.00000 0.00000 0.00000 -0.04129
|
|
59 11D-1 0.00000 0.07719 0.00000 -0.04129 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 -0.00690 0.00000 0.00000
|
|
63 12F+1 0.01451 0.00000 0.00000 0.00000 0.00432
|
|
64 12F-1 0.00000 0.01451 0.00000 0.00432 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(SGG)--V (SGU)--V (PIG)--V (PIG)--V (SGG)--V
|
|
Eigenvalues -- 0.08991 0.11695 0.12245 0.12245 0.12249
|
|
1 1 Na 1S 0.01482 -0.00184 0.00000 0.00000 0.02444
|
|
2 2S -0.03758 0.03829 0.00000 0.00000 -0.03741
|
|
3 3S 0.65341 0.56175 0.00000 0.00000 1.63191
|
|
4 4S -0.07650 -0.00156 0.00000 0.00000 -0.11828
|
|
5 5S -0.43318 10.67829 0.00000 0.00000 -1.23498
|
|
6 6PX 0.00000 0.00000 0.00000 -0.06263 0.00000
|
|
7 6PY 0.00000 0.00000 -0.06263 0.00000 0.00000
|
|
8 6PZ 0.06825 0.02379 0.00000 0.00000 -0.05452
|
|
9 7PX 0.00000 0.00000 0.00000 -0.13942 0.00000
|
|
10 7PY 0.00000 0.00000 -0.13942 0.00000 0.00000
|
|
11 7PZ 0.03900 -0.08113 0.00000 0.00000 -0.19304
|
|
12 8PX 0.00000 0.00000 0.00000 1.73679 0.00000
|
|
13 8PY 0.00000 0.00000 1.73679 0.00000 0.00000
|
|
14 8PZ -0.81389 -5.53679 0.00000 0.00000 1.08671
|
|
15 9PX 0.00000 0.00000 0.00000 -1.49697 0.00000
|
|
16 9PY 0.00000 0.00000 -1.49697 0.00000 0.00000
|
|
17 9PZ 1.14340 -0.97464 0.00000 0.00000 -0.59887
|
|
18 10D 0 0.04719 -0.09755 0.00000 0.00000 0.05124
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00452 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00452 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.13979 0.87199 0.00000 0.00000 -0.16889
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.01758 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.01758 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00677 -0.04574 0.00000 0.00000 0.07713
|
|
29 12F+1 0.00000 0.00000 0.00000 0.03016 0.00000
|
|
30 12F-1 0.00000 0.00000 0.03016 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.01482 0.00184 0.00000 0.00000 0.02444
|
|
36 2S -0.03758 -0.03829 0.00000 0.00000 -0.03741
|
|
37 3S 0.65341 -0.56175 0.00000 0.00000 1.63191
|
|
38 4S -0.07650 0.00156 0.00000 0.00000 -0.11828
|
|
39 5S -0.43318 -10.67829 0.00000 0.00000 -1.23498
|
|
40 6PX 0.00000 0.00000 0.00000 0.06263 0.00000
|
|
41 6PY 0.00000 0.00000 0.06263 0.00000 0.00000
|
|
42 6PZ -0.06825 0.02379 0.00000 0.00000 0.05452
|
|
43 7PX 0.00000 0.00000 0.00000 0.13942 0.00000
|
|
44 7PY 0.00000 0.00000 0.13942 0.00000 0.00000
|
|
45 7PZ -0.03900 -0.08113 0.00000 0.00000 0.19304
|
|
46 8PX 0.00000 0.00000 0.00000 -1.73679 0.00000
|
|
47 8PY 0.00000 0.00000 -1.73679 0.00000 0.00000
|
|
48 8PZ 0.81389 -5.53679 0.00000 0.00000 -1.08671
|
|
49 9PX 0.00000 0.00000 0.00000 1.49697 0.00000
|
|
50 9PY 0.00000 0.00000 1.49697 0.00000 0.00000
|
|
51 9PZ -1.14340 -0.97464 0.00000 0.00000 0.59887
|
|
52 10D 0 0.04719 0.09755 0.00000 0.00000 0.05124
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00452 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00452 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 -0.13979 -0.87199 0.00000 0.00000 -0.16889
|
|
58 11D+1 0.00000 0.00000 0.00000 -0.01758 0.00000
|
|
59 11D-1 0.00000 0.00000 -0.01758 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 -0.00677 -0.04574 0.00000 0.00000 -0.07713
|
|
63 12F+1 0.00000 0.00000 0.00000 -0.03016 0.00000
|
|
64 12F-1 0.00000 0.00000 -0.03016 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-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 -- 0.16780 0.16780 0.18886 0.19682 0.19682
|
|
1 1 Na 1S 0.00000 0.00000 -0.02788 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.08650 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.93921 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.14612 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 5.52666 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.01829
|
|
7 6PY 0.00000 0.00000 0.00000 0.01829 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00037 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.04301
|
|
10 7PY 0.00000 0.00000 0.00000 -0.04301 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.40929 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.36784
|
|
13 8PY 0.00000 0.00000 0.00000 0.36784 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.93217 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.17102
|
|
16 9PY 0.00000 0.00000 0.00000 -0.17102 0.00000
|
|
17 9PZ 0.00000 0.00000 -1.18108 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.09487 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.18015
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.18015 0.00000
|
|
21 10D+2 -0.17520 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.17520 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.87939 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.79043
|
|
25 11D-1 0.00000 0.00000 0.00000 0.79043 0.00000
|
|
26 11D+2 0.72782 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.72782 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 -0.00989 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.02122
|
|
30 12F-1 0.00000 0.00000 0.00000 0.02122 0.00000
|
|
31 12F+2 0.02097 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.02097 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 0.00000 0.02788 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 -0.08650 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 0.93921 0.00000 0.00000
|
|
38 4S 0.00000 0.00000 -0.14612 0.00000 0.00000
|
|
39 5S 0.00000 0.00000 -5.52666 0.00000 0.00000
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.01829
|
|
41 6PY 0.00000 0.00000 0.00000 0.01829 0.00000
|
|
42 6PZ 0.00000 0.00000 0.00037 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 -0.04301
|
|
44 7PY 0.00000 0.00000 0.00000 -0.04301 0.00000
|
|
45 7PZ 0.00000 0.00000 -0.40929 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.36784
|
|
47 8PY 0.00000 0.00000 0.00000 0.36784 0.00000
|
|
48 8PZ 0.00000 0.00000 -0.93217 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.17102
|
|
50 9PY 0.00000 0.00000 0.00000 -0.17102 0.00000
|
|
51 9PZ 0.00000 0.00000 -1.18108 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.09487 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.18015
|
|
54 10D-1 0.00000 0.00000 0.00000 0.18015 0.00000
|
|
55 10D+2 -0.17520 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 -0.17520 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 -0.87939 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 -0.79043
|
|
59 11D-1 0.00000 0.00000 0.00000 -0.79043 0.00000
|
|
60 11D+2 0.72782 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.72782 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 -0.00989 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.02122
|
|
64 12F-1 0.00000 0.00000 0.00000 0.02122 0.00000
|
|
65 12F+2 -0.02097 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 -0.02097 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.21661 0.21661 0.26387 0.27733 0.27733
|
|
1 1 Na 1S 0.00000 0.00000 0.00554 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.03845 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 1.57208 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.01359 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.82615 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.01760
|
|
7 6PY 0.00000 0.00000 0.00000 0.01760 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.10608 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.15744
|
|
10 7PY 0.00000 0.00000 0.00000 -0.15744 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.03279 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 2.57923
|
|
13 8PY 0.00000 0.00000 0.00000 2.57923 0.00000
|
|
14 8PZ 0.00000 0.00000 0.51027 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.56596
|
|
16 9PY 0.00000 0.00000 0.00000 -0.56596 0.00000
|
|
17 9PZ 0.00000 0.00000 0.37880 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.27082 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.26496
|
|
20 10D-1 0.00000 0.00000 0.00000 0.26496 0.00000
|
|
21 10D+2 -0.22553 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.22553 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -1.46458 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -2.21568
|
|
25 11D-1 0.00000 0.00000 0.00000 -2.21568 0.00000
|
|
26 11D+2 1.06960 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 1.06960 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.04907 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.11313
|
|
30 12F-1 0.00000 0.00000 0.00000 0.11313 0.00000
|
|
31 12F+2 0.00464 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00464 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 0.00000 0.00554 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 0.03845 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 1.57208 0.00000 0.00000
|
|
38 4S 0.00000 0.00000 0.01359 0.00000 0.00000
|
|
39 5S 0.00000 0.00000 -0.82615 0.00000 0.00000
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 -0.01760
|
|
41 6PY 0.00000 0.00000 0.00000 -0.01760 0.00000
|
|
42 6PZ 0.00000 0.00000 0.10608 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.15744
|
|
44 7PY 0.00000 0.00000 0.00000 0.15744 0.00000
|
|
45 7PZ 0.00000 0.00000 0.03279 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 -2.57923
|
|
47 8PY 0.00000 0.00000 0.00000 -2.57923 0.00000
|
|
48 8PZ 0.00000 0.00000 -0.51027 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.56596
|
|
50 9PY 0.00000 0.00000 0.00000 0.56596 0.00000
|
|
51 9PZ 0.00000 0.00000 -0.37880 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.27082 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.26496
|
|
54 10D-1 0.00000 0.00000 0.00000 0.26496 0.00000
|
|
55 10D+2 0.22553 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.22553 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 -1.46458 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 -2.21568
|
|
59 11D-1 0.00000 0.00000 0.00000 -2.21568 0.00000
|
|
60 11D+2 -1.06960 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 -1.06960 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 -0.04907 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 -0.11313
|
|
64 12F-1 0.00000 0.00000 0.00000 -0.11313 0.00000
|
|
65 12F+2 0.00464 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00464 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(SGU)--V (SGG)--V (PIU)--V (PIU)--V (PIG)--V
|
|
Eigenvalues -- 0.29679 0.30730 0.32146 0.32146 0.35319
|
|
1 1 Na 1S 0.03140 0.00030 0.00000 0.00000 0.00000
|
|
2 2S -0.00857 0.04415 0.00000 0.00000 0.00000
|
|
3 3S 3.10309 1.40577 0.00000 0.00000 0.00000
|
|
4 4S -0.14431 0.07894 0.00000 0.00000 0.00000
|
|
5 5S 8.00117 -0.85198 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.13989 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.13989 0.14714
|
|
8 6PZ -0.08478 0.10089 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 1.25167 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 1.25167 -1.26776
|
|
11 7PZ 0.22111 -1.54227 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -1.22043 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -1.22043 1.33042
|
|
14 8PZ -6.28203 2.31837 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.44028 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.44028 -0.85612
|
|
17 9PZ -0.33337 -0.73148 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.16052 0.17392 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.04951 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.04951 -0.19564
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 1.91394 -1.14316 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.12746 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.12746 0.38331
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 -0.00211 0.13860 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.02022 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.02022 0.10008
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S -0.03140 0.00030 0.00000 0.00000 0.00000
|
|
36 2S 0.00857 0.04415 0.00000 0.00000 0.00000
|
|
37 3S -3.10309 1.40577 0.00000 0.00000 0.00000
|
|
38 4S 0.14431 0.07894 0.00000 0.00000 0.00000
|
|
39 5S -8.00117 -0.85198 0.00000 0.00000 0.00000
|
|
40 6PX 0.00000 0.00000 -0.13989 0.00000 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 -0.13989 -0.14714
|
|
42 6PZ -0.08478 -0.10089 0.00000 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 1.25167 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 1.25167 1.26776
|
|
45 7PZ 0.22111 1.54227 0.00000 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 -1.22043 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 -1.22043 -1.33042
|
|
48 8PZ -6.28203 -2.31837 0.00000 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.44028 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.44028 0.85612
|
|
51 9PZ -0.33337 0.73148 0.00000 0.00000 0.00000
|
|
52 10D 0 0.16052 0.17392 0.00000 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.04951 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.04951 -0.19564
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 -1.91394 -1.14316 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 -0.12746 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 -0.12746 0.38331
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 -0.00211 -0.13860 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.02022 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.02022 -0.10008
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(PIG)--V (SGU)--V (PIU)--V (PIU)--V (DLTG)--
|
|
Eigenvalues -- 0.35319 0.47921 0.50397 0.50397 0.51824
|
|
1 1 Na 1S 0.00000 0.02894 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.07150 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 2.11161 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.06432 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 5.62646 0.00000 0.00000 0.00000
|
|
6 6PX 0.14714 0.00000 0.00000 -0.01961 0.00000
|
|
7 6PY 0.00000 0.00000 -0.01961 0.00000 0.00000
|
|
8 6PZ 0.00000 0.11055 0.00000 0.00000 0.00000
|
|
9 7PX -1.26776 0.00000 0.00000 0.12792 0.00000
|
|
10 7PY 0.00000 0.00000 0.12792 0.00000 0.00000
|
|
11 7PZ 0.00000 -1.13954 0.00000 0.00000 0.00000
|
|
12 8PX 1.33042 0.00000 0.00000 -0.23743 0.00000
|
|
13 8PY 0.00000 0.00000 -0.23743 0.00000 0.00000
|
|
14 8PZ 0.00000 -3.14418 0.00000 0.00000 0.00000
|
|
15 9PX -0.85612 0.00000 0.00000 0.08990 0.00000
|
|
16 9PY 0.00000 0.00000 0.08990 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.63573 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.83031 0.00000 0.00000 0.00000
|
|
19 10D+1 -0.19564 0.00000 0.00000 1.01968 0.00000
|
|
20 10D-1 0.00000 0.00000 1.01968 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.94669
|
|
23 11D 0 0.00000 1.81950 0.00000 0.00000 0.00000
|
|
24 11D+1 0.38331 0.00000 0.00000 -0.75889 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.75889 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.62649
|
|
28 12F 0 0.00000 0.22598 0.00000 0.00000 0.00000
|
|
29 12F+1 0.10008 0.00000 0.00000 -0.05187 0.00000
|
|
30 12F-1 0.00000 0.00000 -0.05187 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 -0.26204
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 -0.02894 0.00000 0.00000 0.00000
|
|
36 2S 0.00000 0.07150 0.00000 0.00000 0.00000
|
|
37 3S 0.00000 -2.11161 0.00000 0.00000 0.00000
|
|
38 4S 0.00000 0.06432 0.00000 0.00000 0.00000
|
|
39 5S 0.00000 -5.62646 0.00000 0.00000 0.00000
|
|
40 6PX -0.14714 0.00000 0.00000 -0.01961 0.00000
|
|
41 6PY 0.00000 0.00000 -0.01961 0.00000 0.00000
|
|
42 6PZ 0.00000 0.11055 0.00000 0.00000 0.00000
|
|
43 7PX 1.26776 0.00000 0.00000 0.12792 0.00000
|
|
44 7PY 0.00000 0.00000 0.12792 0.00000 0.00000
|
|
45 7PZ 0.00000 -1.13954 0.00000 0.00000 0.00000
|
|
46 8PX -1.33042 0.00000 0.00000 -0.23743 0.00000
|
|
47 8PY 0.00000 0.00000 -0.23743 0.00000 0.00000
|
|
48 8PZ 0.00000 -3.14418 0.00000 0.00000 0.00000
|
|
49 9PX 0.85612 0.00000 0.00000 0.08990 0.00000
|
|
50 9PY 0.00000 0.00000 0.08990 0.00000 0.00000
|
|
51 9PZ 0.00000 -0.63573 0.00000 0.00000 0.00000
|
|
52 10D 0 0.00000 0.83031 0.00000 0.00000 0.00000
|
|
53 10D+1 -0.19564 0.00000 0.00000 -1.01968 0.00000
|
|
54 10D-1 0.00000 0.00000 -1.01968 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.94669
|
|
57 11D 0 0.00000 -1.81950 0.00000 0.00000 0.00000
|
|
58 11D+1 0.38331 0.00000 0.00000 0.75889 0.00000
|
|
59 11D-1 0.00000 0.00000 0.75889 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 -0.62649
|
|
62 12F 0 0.00000 0.22598 0.00000 0.00000 0.00000
|
|
63 12F+1 -0.10008 0.00000 0.00000 -0.05187 0.00000
|
|
64 12F-1 0.00000 0.00000 -0.05187 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.26204
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(DLTG)-- (PHIU)-- (PHIU)-- (DLTG)-- (DLTG)--
|
|
Eigenvalues -- 0.51824 0.55231 0.55231 0.55725 0.55725
|
|
1 1 Na 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 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.94669 0.00000 0.00000 0.00000 0.52784
|
|
22 10D-2 0.00000 0.00000 0.00000 0.52784 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.62649 0.00000 0.00000 0.00000 -0.25191
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.25191 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 -0.26204 0.00000 0.00000 0.00000 0.55760
|
|
32 12F-2 0.00000 0.00000 0.00000 0.55760 0.00000
|
|
33 12F+3 0.00000 0.00000 0.67310 0.00000 0.00000
|
|
34 12F-3 0.00000 0.67310 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.94669 0.00000 0.00000 0.00000 0.52784
|
|
56 10D-2 0.00000 0.00000 0.00000 0.52784 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 -0.62649 0.00000 0.00000 0.00000 -0.25191
|
|
61 11D-2 0.00000 0.00000 0.00000 -0.25191 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.26204 0.00000 0.00000 0.00000 -0.55760
|
|
66 12F-2 0.00000 0.00000 0.00000 -0.55760 0.00000
|
|
67 12F+3 0.00000 0.00000 0.67310 0.00000 0.00000
|
|
68 12F-3 0.00000 0.67310 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(SGG)--V (DLTU)-- (DLTU)-- (PHIG)-- (PHIG)--
|
|
Eigenvalues -- 0.56122 0.56305 0.56305 0.61475 0.61475
|
|
1 1 Na 1S -0.00291 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00861 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.66914 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.08275 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.31666 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00142 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.04819 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.28213 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.24511 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -1.12160 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 1.15750 0.00000 0.00000
|
|
22 10D-2 0.00000 1.15750 0.00000 0.00000 0.00000
|
|
23 11D 0 1.22761 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.94457 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.94457 0.00000 0.00000 0.00000
|
|
28 12F 0 -0.03799 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.13423 0.00000 0.00000
|
|
32 12F-2 0.00000 0.13423 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.74684 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.74684
|
|
35 2 Na 1S -0.00291 0.00000 0.00000 0.00000 0.00000
|
|
36 2S 0.00861 0.00000 0.00000 0.00000 0.00000
|
|
37 3S -0.66914 0.00000 0.00000 0.00000 0.00000
|
|
38 4S -0.08275 0.00000 0.00000 0.00000 0.00000
|
|
39 5S 0.31666 0.00000 0.00000 0.00000 0.00000
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6PZ 0.00142 0.00000 0.00000 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ -0.04819 0.00000 0.00000 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.28213 0.00000 0.00000 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.24511 0.00000 0.00000 0.00000 0.00000
|
|
52 10D 0 -1.12160 0.00000 0.00000 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 -1.15750 0.00000 0.00000
|
|
56 10D-2 0.00000 -1.15750 0.00000 0.00000 0.00000
|
|
57 11D 0 1.22761 0.00000 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.94457 0.00000 0.00000
|
|
61 11D-2 0.00000 0.94457 0.00000 0.00000 0.00000
|
|
62 12F 0 0.03799 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.13423 0.00000 0.00000
|
|
66 12F-2 0.00000 0.13423 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 -0.74684 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 -0.74684
|
|
56 57 58 59 60
|
|
(PIG)--V (PIG)--V (SGG)--V (SGU)--V (PIU)--V
|
|
Eigenvalues -- 0.62541 0.62541 0.66217 0.68021 0.68857
|
|
1 1 Na 1S 0.00000 0.00000 -0.00985 0.01666 0.00000
|
|
2 2S 0.00000 0.00000 0.15409 0.03254 0.00000
|
|
3 3S 0.00000 0.00000 1.57024 2.66995 0.00000
|
|
4 4S 0.00000 0.00000 -0.00217 -0.06586 0.00000
|
|
5 5S 0.00000 0.00000 -0.93590 4.61549 0.00000
|
|
6 6PX -0.00853 0.00000 0.00000 0.00000 0.00554
|
|
7 6PY 0.00000 -0.00853 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.08420 -0.04593 0.00000
|
|
9 7PX -0.13613 0.00000 0.00000 0.00000 -0.39146
|
|
10 7PY 0.00000 -0.13613 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.67815 -1.02741 0.00000
|
|
12 8PX -1.43156 0.00000 0.00000 0.00000 0.19525
|
|
13 8PY 0.00000 -1.43156 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 1.35709 -3.22943 0.00000
|
|
15 9PX 0.16156 0.00000 0.00000 0.00000 -0.04076
|
|
16 9PY 0.00000 0.16156 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.22667 -0.37872 0.00000
|
|
18 10D 0 0.00000 0.00000 0.43261 -0.51848 0.00000
|
|
19 10D+1 -1.11801 0.00000 0.00000 0.00000 0.50615
|
|
20 10D-1 0.00000 -1.11801 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -1.22877 1.75805 0.00000
|
|
24 11D+1 1.89868 0.00000 0.00000 0.00000 -0.42776
|
|
25 11D-1 0.00000 1.89868 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.88226 -0.87322 0.00000
|
|
29 12F+1 -0.52206 0.00000 0.00000 0.00000 0.72463
|
|
30 12F-1 0.00000 -0.52206 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 0.00000 -0.00985 -0.01666 0.00000
|
|
36 2S 0.00000 0.00000 0.15409 -0.03254 0.00000
|
|
37 3S 0.00000 0.00000 1.57024 -2.66995 0.00000
|
|
38 4S 0.00000 0.00000 -0.00217 0.06586 0.00000
|
|
39 5S 0.00000 0.00000 -0.93590 -4.61549 0.00000
|
|
40 6PX 0.00853 0.00000 0.00000 0.00000 0.00554
|
|
41 6PY 0.00000 0.00853 0.00000 0.00000 0.00000
|
|
42 6PZ 0.00000 0.00000 0.08420 -0.04593 0.00000
|
|
43 7PX 0.13613 0.00000 0.00000 0.00000 -0.39146
|
|
44 7PY 0.00000 0.13613 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00000 0.00000 0.67815 -1.02741 0.00000
|
|
46 8PX 1.43156 0.00000 0.00000 0.00000 0.19525
|
|
47 8PY 0.00000 1.43156 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 -1.35709 -3.22943 0.00000
|
|
49 9PX -0.16156 0.00000 0.00000 0.00000 -0.04076
|
|
50 9PY 0.00000 -0.16156 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.22667 -0.37872 0.00000
|
|
52 10D 0 0.00000 0.00000 0.43261 0.51848 0.00000
|
|
53 10D+1 -1.11801 0.00000 0.00000 0.00000 -0.50615
|
|
54 10D-1 0.00000 -1.11801 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 -1.22877 -1.75805 0.00000
|
|
58 11D+1 1.89868 0.00000 0.00000 0.00000 0.42776
|
|
59 11D-1 0.00000 1.89868 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 -0.88226 -0.87322 0.00000
|
|
63 12F+1 0.52206 0.00000 0.00000 0.00000 0.72463
|
|
64 12F-1 0.00000 0.52206 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
(PIU)--V (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.68857 0.72737 0.72737 0.89190 0.89190
|
|
1 1 Na 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 6PX 0.00000 0.00000 0.00000 -0.06016 0.00000
|
|
7 6PY 0.00554 0.00000 0.00000 0.00000 -0.06016
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 1.00370 0.00000
|
|
10 7PY -0.39146 0.00000 0.00000 0.00000 1.00370
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.98455 0.00000
|
|
13 8PY 0.19525 0.00000 0.00000 0.00000 0.98455
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.25240 0.00000
|
|
16 9PY -0.04076 0.00000 0.00000 0.00000 -0.25240
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -1.05477 0.00000
|
|
20 10D-1 0.50615 0.00000 0.00000 0.00000 -1.05477
|
|
21 10D+2 0.00000 -0.15424 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.15424 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.96997 0.00000
|
|
25 11D-1 -0.42776 0.00000 0.00000 0.00000 -0.96997
|
|
26 11D+2 0.00000 -0.25341 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.25341 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 1.41904 0.00000
|
|
30 12F-1 0.72463 0.00000 0.00000 0.00000 1.41904
|
|
31 12F+2 0.00000 0.95409 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.95409 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PX 0.00000 0.00000 0.00000 0.06016 0.00000
|
|
41 6PY 0.00554 0.00000 0.00000 0.00000 0.06016
|
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 -1.00370 0.00000
|
|
44 7PY -0.39146 0.00000 0.00000 0.00000 -1.00370
|
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 -0.98455 0.00000
|
|
47 8PY 0.19525 0.00000 0.00000 0.00000 -0.98455
|
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.25240 0.00000
|
|
50 9PY -0.04076 0.00000 0.00000 0.00000 0.25240
|
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 -1.05477 0.00000
|
|
54 10D-1 -0.50615 0.00000 0.00000 0.00000 -1.05477
|
|
55 10D+2 0.00000 0.15424 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.15424 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 -0.96997 0.00000
|
|
59 11D-1 0.42776 0.00000 0.00000 0.00000 -0.96997
|
|
60 11D+2 0.00000 0.25341 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.25341 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 -1.41904 0.00000
|
|
64 12F-1 0.72463 0.00000 0.00000 0.00000 -1.41904
|
|
65 12F+2 0.00000 0.95409 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.95409 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68
|
|
(SGU)--V (SGG)--V (SGU)--V
|
|
Eigenvalues -- 1.00162 1.84565 2.25719
|
|
1 1 Na 1S 0.05989 0.06832 -0.03030
|
|
2 2S -0.13629 -1.17461 1.36672
|
|
3 3S 5.26988 -0.18232 5.91411
|
|
4 4S -0.24248 1.54580 -2.06807
|
|
5 5S -0.97060 0.01184 2.21670
|
|
6 6PX 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000
|
|
8 6PZ 0.04875 -0.03311 0.02625
|
|
9 7PX 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000
|
|
11 7PZ -4.51189 -0.27883 -3.04542
|
|
12 8PX 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000
|
|
14 8PZ -0.40080 0.48955 -3.10622
|
|
15 9PX 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000
|
|
17 9PZ 0.19449 -0.11410 0.11423
|
|
18 10D 0 2.50556 0.11428 1.17894
|
|
19 10D+1 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000
|
|
23 11D 0 0.41585 -0.42378 1.32886
|
|
24 11D+1 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000
|
|
28 12F 0 -1.16890 0.24233 -0.69766
|
|
29 12F+1 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000
|
|
35 2 Na 1S -0.05989 0.06832 0.03030
|
|
36 2S 0.13629 -1.17461 -1.36672
|
|
37 3S -5.26988 -0.18232 -5.91411
|
|
38 4S 0.24248 1.54580 2.06807
|
|
39 5S 0.97060 0.01184 -2.21670
|
|
40 6PX 0.00000 0.00000 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000
|
|
42 6PZ 0.04875 0.03311 0.02625
|
|
43 7PX 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000
|
|
45 7PZ -4.51189 0.27883 -3.04542
|
|
46 8PX 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000
|
|
48 8PZ -0.40080 -0.48955 -3.10622
|
|
49 9PX 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000
|
|
51 9PZ 0.19449 0.11410 0.11423
|
|
52 10D 0 -2.50556 0.11428 -1.17894
|
|
53 10D+1 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000
|
|
57 11D 0 -0.41585 -0.42378 -1.32886
|
|
58 11D+1 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000
|
|
62 12F 0 -1.16890 -0.24233 -0.69766
|
|
63 12F+1 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 1.06043
|
|
2 2S -0.20342 0.68541
|
|
3 3S 0.00785 -0.03298 0.10063
|
|
4 4S -0.06301 0.21370 -0.03489 0.07277
|
|
5 5S 0.00742 -0.03072 0.08766 -0.03106 0.07662
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00128 -0.00659 0.02274 -0.00222 0.00824
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00154 0.00581 -0.01119 0.00450 -0.00966
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00089 0.00403 -0.01538 0.00503 -0.01339
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00016 0.00055 -0.00046 0.00028 -0.00041
|
|
18 10D 0 0.00043 -0.00156 0.00247 -0.00106 0.00207
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00010 -0.00044 0.00203 -0.00063 0.00175
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 -0.00013 0.00047 -0.00077 0.00033 -0.00064
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00068 -0.00288 0.00810 -0.00286 0.00740
|
|
36 2S -0.00288 0.01207 -0.03394 0.01199 -0.03067
|
|
37 3S 0.00810 -0.03394 0.10014 -0.03520 0.08772
|
|
38 4S -0.00286 0.01199 -0.03520 0.01234 -0.03104
|
|
39 5S 0.00740 -0.03067 0.08772 -0.03104 0.07661
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6PZ -0.00064 0.00329 -0.00067 0.00236 -0.01074
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00052 -0.00254 0.01095 -0.00354 0.00969
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00139 -0.00568 0.01530 -0.00553 0.01340
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00004 -0.00015 0.00048 -0.00016 0.00041
|
|
52 10D 0 -0.00007 0.00003 0.00230 -0.00059 0.00209
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00012 -0.00056 0.00199 -0.00067 0.00176
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 -0.00009 0.00023 0.00071 -0.00012 0.00065
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.99865
|
|
7 6PY 0.00000 0.99865
|
|
8 6PZ 0.00000 0.00000 0.99962
|
|
9 7PX 0.00213 0.00000 0.00000 0.00001
|
|
10 7PY 0.00000 0.00213 0.00000 0.00000 0.00001
|
|
11 7PZ 0.00000 0.00000 -0.00435 0.00000 0.00000
|
|
12 8PX 0.00198 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00198 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.00296 0.00000 0.00000
|
|
15 9PX -0.00073 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.00073 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00036 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00490 0.00000 0.00000
|
|
19 10D+1 0.00249 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00249 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00059 0.00000 0.00000
|
|
24 11D+1 -0.00124 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.00124 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 -0.00138 0.00000 0.00000
|
|
29 12F+1 -0.00038 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 -0.00038 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 0.00000 0.00064 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 -0.00329 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 0.00067 0.00000 0.00000
|
|
38 4S 0.00000 0.00000 -0.00236 0.00000 0.00000
|
|
39 5S 0.00000 0.00000 0.01074 0.00000 0.00000
|
|
40 6PX -0.00049 0.00000 0.00000 0.00080 0.00000
|
|
41 6PY 0.00000 -0.00049 0.00000 0.00000 0.00080
|
|
42 6PZ 0.00000 0.00000 0.00099 0.00000 0.00000
|
|
43 7PX 0.00080 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00080 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00000 0.00000 -0.00640 0.00000 0.00000
|
|
46 8PX -0.00043 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 -0.00043 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 -0.00051 0.00000 0.00000
|
|
49 9PX 0.00024 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00024 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00060 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 -0.00319 0.00000 0.00000
|
|
53 10D+1 0.00094 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00094 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 -0.00138 0.00000 0.00000
|
|
58 11D+1 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 -0.00118 0.00000 0.00000
|
|
63 12F+1 0.00088 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00088 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.00130
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00171 0.00000 0.00000 0.00235
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00005 0.00000 0.00000 0.00007 0.00000
|
|
18 10D 0 -0.00031 0.00000 0.00000 -0.00038 0.00000
|
|
19 10D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00023 0.00000 0.00000 -0.00031 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00010 0.00000 0.00000 0.00012 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S -0.00052 0.00000 0.00000 -0.00139 0.00000
|
|
36 2S 0.00254 0.00000 0.00000 0.00568 0.00000
|
|
37 3S -0.01095 0.00000 0.00000 -0.01530 0.00000
|
|
38 4S 0.00354 0.00000 0.00000 0.00553 0.00000
|
|
39 5S -0.00969 0.00000 0.00000 -0.01340 0.00000
|
|
40 6PX 0.00000 -0.00043 0.00000 0.00000 0.00024
|
|
41 6PY 0.00000 0.00000 -0.00043 0.00000 0.00000
|
|
42 6PZ -0.00640 0.00000 0.00000 -0.00051 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ -0.00117 0.00000 0.00000 -0.00168 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ -0.00168 0.00000 0.00000 -0.00234 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ -0.00006 0.00000 0.00000 -0.00007 0.00000
|
|
52 10D 0 -0.00021 0.00000 0.00000 -0.00035 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 -0.00021 0.00000 0.00000 -0.00030 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 -0.00007 0.00000 0.00000 -0.00011 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.00001 0.00009
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00001
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.00001 0.00005 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 -0.00004 -0.00007 0.00000 0.00000
|
|
36 2S 0.00000 0.00015 0.00003 0.00000 0.00000
|
|
37 3S 0.00000 -0.00048 0.00230 0.00000 0.00000
|
|
38 4S 0.00000 0.00016 -0.00059 0.00000 0.00000
|
|
39 5S 0.00000 -0.00041 0.00209 0.00000 0.00000
|
|
40 6PX 0.00000 0.00000 0.00000 -0.00094 0.00000
|
|
41 6PY 0.00024 0.00000 0.00000 0.00000 -0.00094
|
|
42 6PZ 0.00000 0.00060 0.00319 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00000 -0.00006 0.00021 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 -0.00007 0.00035 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
52 10D 0 0.00000 -0.00001 0.00002 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 -0.00001 0.00004 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00004
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 -0.00056 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 0.00199 0.00000 0.00000
|
|
38 4S 0.00000 0.00000 -0.00067 0.00000 0.00000
|
|
39 5S 0.00000 0.00000 0.00176 0.00000 0.00000
|
|
40 6PX 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
42 6PZ 0.00000 0.00000 0.00138 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 0.00030 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00001
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 -0.00023 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 -0.00071 0.00000 0.00000
|
|
38 4S 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
39 5S 0.00000 0.00000 -0.00065 0.00000 0.00000
|
|
40 6PX 0.00000 0.00000 0.00000 0.00088 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00088
|
|
42 6PZ 0.00000 0.00000 -0.00118 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 12F+2 0.00000
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 0.00000 0.00000 0.00000 1.06043
|
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.20342
|
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00785
|
|
38 4S 0.00000 0.00000 0.00000 0.00000 -0.06301
|
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00742
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00128
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00154
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00089
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00043
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 2S 0.68541
|
|
37 3S -0.03298 0.10063
|
|
38 4S 0.21370 -0.03489 0.07277
|
|
39 5S -0.03072 0.08766 -0.03106 0.07662
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.99865
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6PZ 0.00659 -0.02274 0.00222 -0.00824 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00213
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ -0.00581 0.01119 -0.00450 0.00966 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00198
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ -0.00403 0.01538 -0.00503 0.01339 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.00073
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ -0.00055 0.00046 -0.00028 0.00041 0.00000
|
|
52 10D 0 -0.00156 0.00247 -0.00106 0.00207 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00249
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 -0.00044 0.00203 -0.00063 0.00175 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00124
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 -0.00047 0.00077 -0.00033 0.00064 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00038
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 6PY 0.99865
|
|
42 6PZ 0.00000 0.99962
|
|
43 7PX 0.00000 0.00000 0.00001
|
|
44 7PY 0.00213 0.00000 0.00000 0.00001
|
|
45 7PZ 0.00000 -0.00435 0.00000 0.00000 0.00130
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00198 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 -0.00296 0.00000 0.00000 0.00171
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY -0.00073 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00036 0.00000 0.00000 0.00005
|
|
52 10D 0 0.00000 -0.00490 0.00000 0.00000 0.00031
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 -0.00249 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 -0.00059 0.00000 0.00000 0.00023
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00124 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 -0.00138 0.00000 0.00000 0.00010
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 -0.00038 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8PX 0.00000
|
|
47 8PY 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 0.00235
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.00038 0.00000 0.00000
|
|
53 10D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00031 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9PZ 0.00000
|
|
52 10D 0 0.00001 0.00009
|
|
53 10D+1 0.00000 0.00000 0.00001
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00001
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00001 0.00005 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10D-2 0.00000
|
|
57 11D 0 0.00000 0.00004
|
|
58 11D+1 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 11D-2 0.00000
|
|
62 12F 0 0.00000 0.00001
|
|
63 12F+1 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68
|
|
66 12F-2 0.00000
|
|
67 12F+3 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 1.06043
|
|
2 2S -0.20342 0.68541
|
|
3 3S 0.00785 -0.03298 0.10063
|
|
4 4S -0.06301 0.21370 -0.03489 0.07277
|
|
5 5S 0.00742 -0.03072 0.08766 -0.03106 0.07662
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00128 -0.00659 0.02274 -0.00222 0.00824
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00154 0.00581 -0.01119 0.00450 -0.00966
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00089 0.00403 -0.01538 0.00503 -0.01339
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00016 0.00055 -0.00046 0.00028 -0.00041
|
|
18 10D 0 0.00043 -0.00156 0.00247 -0.00106 0.00207
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00010 -0.00044 0.00203 -0.00063 0.00175
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 -0.00013 0.00047 -0.00077 0.00033 -0.00064
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00068 -0.00288 0.00810 -0.00286 0.00740
|
|
36 2S -0.00288 0.01207 -0.03394 0.01199 -0.03067
|
|
37 3S 0.00810 -0.03394 0.10014 -0.03520 0.08772
|
|
38 4S -0.00286 0.01199 -0.03520 0.01234 -0.03104
|
|
39 5S 0.00740 -0.03067 0.08772 -0.03104 0.07661
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6PZ -0.00064 0.00329 -0.00067 0.00236 -0.01074
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00052 -0.00254 0.01095 -0.00354 0.00969
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00139 -0.00568 0.01530 -0.00553 0.01340
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00004 -0.00015 0.00048 -0.00016 0.00041
|
|
52 10D 0 -0.00007 0.00003 0.00230 -0.00059 0.00209
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00012 -0.00056 0.00199 -0.00067 0.00176
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 -0.00009 0.00023 0.00071 -0.00012 0.00065
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.99865
|
|
7 6PY 0.00000 0.99865
|
|
8 6PZ 0.00000 0.00000 0.99962
|
|
9 7PX 0.00213 0.00000 0.00000 0.00001
|
|
10 7PY 0.00000 0.00213 0.00000 0.00000 0.00001
|
|
11 7PZ 0.00000 0.00000 -0.00435 0.00000 0.00000
|
|
12 8PX 0.00198 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00198 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.00296 0.00000 0.00000
|
|
15 9PX -0.00073 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.00073 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00036 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00490 0.00000 0.00000
|
|
19 10D+1 0.00249 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00249 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00059 0.00000 0.00000
|
|
24 11D+1 -0.00124 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.00124 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 -0.00138 0.00000 0.00000
|
|
29 12F+1 -0.00038 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 -0.00038 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 0.00000 0.00064 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 -0.00329 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 0.00067 0.00000 0.00000
|
|
38 4S 0.00000 0.00000 -0.00236 0.00000 0.00000
|
|
39 5S 0.00000 0.00000 0.01074 0.00000 0.00000
|
|
40 6PX -0.00049 0.00000 0.00000 0.00080 0.00000
|
|
41 6PY 0.00000 -0.00049 0.00000 0.00000 0.00080
|
|
42 6PZ 0.00000 0.00000 0.00099 0.00000 0.00000
|
|
43 7PX 0.00080 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00080 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00000 0.00000 -0.00640 0.00000 0.00000
|
|
46 8PX -0.00043 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 -0.00043 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 -0.00051 0.00000 0.00000
|
|
49 9PX 0.00024 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00024 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00060 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 -0.00319 0.00000 0.00000
|
|
53 10D+1 0.00094 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00094 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 -0.00138 0.00000 0.00000
|
|
58 11D+1 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 -0.00118 0.00000 0.00000
|
|
63 12F+1 0.00088 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00088 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.00130
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00171 0.00000 0.00000 0.00235
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00005 0.00000 0.00000 0.00007 0.00000
|
|
18 10D 0 -0.00031 0.00000 0.00000 -0.00038 0.00000
|
|
19 10D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00023 0.00000 0.00000 -0.00031 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00010 0.00000 0.00000 0.00012 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S -0.00052 0.00000 0.00000 -0.00139 0.00000
|
|
36 2S 0.00254 0.00000 0.00000 0.00568 0.00000
|
|
37 3S -0.01095 0.00000 0.00000 -0.01530 0.00000
|
|
38 4S 0.00354 0.00000 0.00000 0.00553 0.00000
|
|
39 5S -0.00969 0.00000 0.00000 -0.01340 0.00000
|
|
40 6PX 0.00000 -0.00043 0.00000 0.00000 0.00024
|
|
41 6PY 0.00000 0.00000 -0.00043 0.00000 0.00000
|
|
42 6PZ -0.00640 0.00000 0.00000 -0.00051 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ -0.00117 0.00000 0.00000 -0.00168 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ -0.00168 0.00000 0.00000 -0.00234 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ -0.00006 0.00000 0.00000 -0.00007 0.00000
|
|
52 10D 0 -0.00021 0.00000 0.00000 -0.00035 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 -0.00021 0.00000 0.00000 -0.00030 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 -0.00007 0.00000 0.00000 -0.00011 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.00001 0.00009
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00001
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.00001 0.00005 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 -0.00004 -0.00007 0.00000 0.00000
|
|
36 2S 0.00000 0.00015 0.00003 0.00000 0.00000
|
|
37 3S 0.00000 -0.00048 0.00230 0.00000 0.00000
|
|
38 4S 0.00000 0.00016 -0.00059 0.00000 0.00000
|
|
39 5S 0.00000 -0.00041 0.00209 0.00000 0.00000
|
|
40 6PX 0.00000 0.00000 0.00000 -0.00094 0.00000
|
|
41 6PY 0.00024 0.00000 0.00000 0.00000 -0.00094
|
|
42 6PZ 0.00000 0.00060 0.00319 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00000 -0.00006 0.00021 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 -0.00007 0.00035 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
52 10D 0 0.00000 -0.00001 0.00002 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 -0.00001 0.00004 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00004
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 -0.00056 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 0.00199 0.00000 0.00000
|
|
38 4S 0.00000 0.00000 -0.00067 0.00000 0.00000
|
|
39 5S 0.00000 0.00000 0.00176 0.00000 0.00000
|
|
40 6PX 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
42 6PZ 0.00000 0.00000 0.00138 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 0.00030 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00001
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 -0.00023 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 -0.00071 0.00000 0.00000
|
|
38 4S 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
39 5S 0.00000 0.00000 -0.00065 0.00000 0.00000
|
|
40 6PX 0.00000 0.00000 0.00000 0.00088 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00088
|
|
42 6PZ 0.00000 0.00000 -0.00118 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 12F+2 0.00000
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 0.00000 0.00000 0.00000 1.06043
|
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.20342
|
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00785
|
|
38 4S 0.00000 0.00000 0.00000 0.00000 -0.06301
|
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00742
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00128
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00154
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00089
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00043
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 2S 0.68541
|
|
37 3S -0.03298 0.10063
|
|
38 4S 0.21370 -0.03489 0.07277
|
|
39 5S -0.03072 0.08766 -0.03106 0.07662
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.99865
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6PZ 0.00659 -0.02274 0.00222 -0.00824 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00213
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ -0.00581 0.01119 -0.00450 0.00966 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00198
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ -0.00403 0.01538 -0.00503 0.01339 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.00073
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ -0.00055 0.00046 -0.00028 0.00041 0.00000
|
|
52 10D 0 -0.00156 0.00247 -0.00106 0.00207 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00249
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 -0.00044 0.00203 -0.00063 0.00175 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00124
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 -0.00047 0.00077 -0.00033 0.00064 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00038
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 6PY 0.99865
|
|
42 6PZ 0.00000 0.99962
|
|
43 7PX 0.00000 0.00000 0.00001
|
|
44 7PY 0.00213 0.00000 0.00000 0.00001
|
|
45 7PZ 0.00000 -0.00435 0.00000 0.00000 0.00130
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00198 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 -0.00296 0.00000 0.00000 0.00171
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY -0.00073 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00036 0.00000 0.00000 0.00005
|
|
52 10D 0 0.00000 -0.00490 0.00000 0.00000 0.00031
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 -0.00249 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 -0.00059 0.00000 0.00000 0.00023
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00124 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 -0.00138 0.00000 0.00000 0.00010
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 -0.00038 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8PX 0.00000
|
|
47 8PY 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 0.00235
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.00038 0.00000 0.00000
|
|
53 10D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00031 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9PZ 0.00000
|
|
52 10D 0 0.00001 0.00009
|
|
53 10D+1 0.00000 0.00000 0.00001
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00001
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00001 0.00005 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10D-2 0.00000
|
|
57 11D 0 0.00000 0.00004
|
|
58 11D+1 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 11D-2 0.00000
|
|
62 12F 0 0.00000 0.00001
|
|
63 12F+1 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68
|
|
66 12F-2 0.00000
|
|
67 12F+3 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 2.12086
|
|
2 2S -0.10162 1.37082
|
|
3 3S 0.00042 -0.01550 0.20125
|
|
4 4S -0.02021 0.34402 -0.03464 0.14555
|
|
5 5S 0.00027 -0.00829 0.15048 -0.01784 0.15323
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 0.00000 0.00009 0.00000 0.00013
|
|
36 2S 0.00000 0.00000 -0.00275 0.00000 -0.00388
|
|
37 3S 0.00009 -0.00275 0.07607 -0.00652 0.08661
|
|
38 4S 0.00000 0.00000 -0.00652 0.00002 -0.00855
|
|
39 5S 0.00013 -0.00388 0.08661 -0.00855 0.10409
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6PZ 0.00000 0.00000 -0.00005 0.00000 -0.00049
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00001 -0.00032 0.00858 -0.00103 0.00517
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00005 -0.00139 0.01889 -0.00283 0.01381
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 -0.00002 0.00052 -0.00006 0.00050
|
|
52 10D 0 0.00000 0.00000 0.00100 -0.00018 0.00029
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00001 -0.00018 0.00163 -0.00043 0.00060
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00005 0.00017 -0.00005 0.00002
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.99730
|
|
7 6PY 0.00000 1.99730
|
|
8 6PZ 0.00000 0.00000 1.99923
|
|
9 7PX 0.00084 0.00000 0.00000 0.00001
|
|
10 7PY 0.00000 0.00084 0.00000 0.00000 0.00001
|
|
11 7PZ 0.00000 0.00000 -0.00172 0.00000 0.00000
|
|
12 8PX 0.00036 0.00000 0.00000 0.00001 0.00000
|
|
13 8PY 0.00000 0.00036 0.00000 0.00000 0.00001
|
|
14 8PZ 0.00000 0.00000 -0.00054 0.00000 0.00000
|
|
15 9PX -0.00005 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 5S 0.00000 0.00000 -0.00049 0.00000 0.00000
|
|
40 6PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PX 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00000 0.00000 0.00090 0.00000 0.00000
|
|
46 8PX -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
49 9PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.00055 0.00000 0.00000
|
|
53 10D+1 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
58 11D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00025 0.00000 0.00000
|
|
63 12F+1 0.00011 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00011 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.00260
|
|
12 8PX 0.00000 0.00001
|
|
13 8PY 0.00000 0.00000 0.00001
|
|
14 8PZ 0.00260 0.00000 0.00000 0.00470
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00004 0.00000 0.00000 0.00011 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00001 0.00000 0.00000 0.00005 0.00000
|
|
36 2S -0.00032 0.00000 0.00000 -0.00139 0.00000
|
|
37 3S 0.00858 0.00000 0.00000 0.01889 0.00000
|
|
38 4S -0.00103 0.00000 0.00000 -0.00283 0.00000
|
|
39 5S 0.00517 0.00000 0.00000 0.01381 0.00000
|
|
40 6PX 0.00000 -0.00003 0.00000 0.00000 0.00001
|
|
41 6PY 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
42 6PZ 0.00090 0.00000 0.00000 0.00004 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00105 0.00000 0.00000 0.00080 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00080 0.00000 0.00000 0.00054 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
52 10D 0 0.00011 0.00000 0.00000 -0.00001 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00006 0.00000 0.00000 -0.00008 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00001
|
|
18 10D 0 0.00000 0.00000 0.00018
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00001
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 2S 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
37 3S 0.00000 0.00052 0.00100 0.00000 0.00000
|
|
38 4S 0.00000 -0.00006 -0.00018 0.00000 0.00000
|
|
39 5S 0.00000 0.00050 0.00029 0.00000 0.00000
|
|
40 6PX 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
41 6PY 0.00001 0.00000 0.00000 0.00000 0.00006
|
|
42 6PZ 0.00000 0.00000 0.00055 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 -0.00002 -0.00001 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00009
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 -0.00018 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 0.00163 0.00000 0.00000
|
|
38 4S 0.00000 0.00000 -0.00043 0.00000 0.00000
|
|
39 5S 0.00000 0.00000 0.00060 0.00000 0.00000
|
|
40 6PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
42 6PZ 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00002
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 2S 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
37 3S 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
38 4S 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
39 5S 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
40 6PX 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
42 6PZ 0.00000 0.00000 0.00025 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 12F+2 0.00000
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 0.00000 0.00000 0.00000 0.00000 2.12086
|
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.10162
|
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00042
|
|
38 4S 0.00000 0.00000 0.00000 0.00000 -0.02021
|
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00027
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 2S 1.37082
|
|
37 3S -0.01550 0.20125
|
|
38 4S 0.34402 -0.03464 0.14555
|
|
39 5S -0.00829 0.15048 -0.01784 0.15323
|
|
40 6PX 0.00000 0.00000 0.00000 0.00000 1.99730
|
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00084
|
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00036
|
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 6PY 1.99730
|
|
42 6PZ 0.00000 1.99923
|
|
43 7PX 0.00000 0.00000 0.00001
|
|
44 7PY 0.00084 0.00000 0.00000 0.00001
|
|
45 7PZ 0.00000 -0.00172 0.00000 0.00000 0.00260
|
|
46 8PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
47 8PY 0.00036 0.00000 0.00000 0.00001 0.00000
|
|
48 8PZ 0.00000 -0.00054 0.00000 0.00000 0.00260
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY -0.00005 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00002 0.00000 0.00000 0.00004
|
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8PX 0.00001
|
|
47 8PY 0.00000 0.00001
|
|
48 8PZ 0.00000 0.00000 0.00470
|
|
49 9PX 0.00000 0.00000 0.00000 0.00000
|
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9PZ 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9PZ 0.00001
|
|
52 10D 0 0.00000 0.00018
|
|
53 10D+1 0.00000 0.00000 0.00001
|
|
54 10D-1 0.00000 0.00000 0.00000 0.00001
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10D-2 0.00000
|
|
57 11D 0 0.00000 0.00009
|
|
58 11D+1 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 11D-2 0.00000
|
|
62 12F 0 0.00000 0.00002
|
|
63 12F+1 0.00000 0.00000 0.00000
|
|
64 12F-1 0.00000 0.00000 0.00000 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68
|
|
66 12F-2 0.00000
|
|
67 12F+3 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Na 1S 1.99999 1.00000 1.00000 0.00000
|
|
2 2S 1.58094 0.79047 0.79047 0.00000
|
|
3 3S 0.48625 0.24312 0.24312 0.00000
|
|
4 4S 0.39725 0.19863 0.19863 0.00000
|
|
5 5S 0.47615 0.23808 0.23808 0.00000
|
|
6 6PX 1.99863 0.99932 0.99932 0.00000
|
|
7 6PY 1.99863 0.99932 0.99932 0.00000
|
|
8 6PZ 1.99838 0.99919 0.99919 0.00000
|
|
9 7PX 0.00089 0.00044 0.00044 0.00000
|
|
10 7PY 0.00089 0.00044 0.00044 0.00000
|
|
11 7PZ 0.01885 0.00943 0.00943 0.00000
|
|
12 8PX 0.00035 0.00017 0.00017 0.00000
|
|
13 8PY 0.00035 0.00017 0.00017 0.00000
|
|
14 8PZ 0.03665 0.01832 0.01832 0.00000
|
|
15 9PX -0.00004 -0.00002 -0.00002 0.00000
|
|
16 9PY -0.00004 -0.00002 -0.00002 0.00000
|
|
17 9PZ 0.00108 0.00054 0.00054 0.00000
|
|
18 10D 0 0.00205 0.00102 0.00102 0.00000
|
|
19 10D+1 0.00006 0.00003 0.00003 0.00000
|
|
20 10D-1 0.00006 0.00003 0.00003 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00194 0.00097 0.00097 0.00000
|
|
24 11D+1 0.00001 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00001 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00047 0.00023 0.00023 0.00000
|
|
29 12F+1 0.00011 0.00005 0.00005 0.00000
|
|
30 12F-1 0.00011 0.00005 0.00005 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
35 2 Na 1S 1.99999 1.00000 1.00000 0.00000
|
|
36 2S 1.58094 0.79047 0.79047 0.00000
|
|
37 3S 0.48625 0.24312 0.24312 0.00000
|
|
38 4S 0.39725 0.19863 0.19863 0.00000
|
|
39 5S 0.47615 0.23808 0.23808 0.00000
|
|
40 6PX 1.99863 0.99932 0.99932 0.00000
|
|
41 6PY 1.99863 0.99932 0.99932 0.00000
|
|
42 6PZ 1.99838 0.99919 0.99919 0.00000
|
|
43 7PX 0.00089 0.00044 0.00044 0.00000
|
|
44 7PY 0.00089 0.00044 0.00044 0.00000
|
|
45 7PZ 0.01885 0.00943 0.00943 0.00000
|
|
46 8PX 0.00035 0.00017 0.00017 0.00000
|
|
47 8PY 0.00035 0.00017 0.00017 0.00000
|
|
48 8PZ 0.03665 0.01832 0.01832 0.00000
|
|
49 9PX -0.00004 -0.00002 -0.00002 0.00000
|
|
50 9PY -0.00004 -0.00002 -0.00002 0.00000
|
|
51 9PZ 0.00108 0.00054 0.00054 0.00000
|
|
52 10D 0 0.00205 0.00102 0.00102 0.00000
|
|
53 10D+1 0.00006 0.00003 0.00003 0.00000
|
|
54 10D-1 0.00006 0.00003 0.00003 0.00000
|
|
55 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
56 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
57 11D 0 0.00194 0.00097 0.00097 0.00000
|
|
58 11D+1 0.00001 0.00000 0.00000 0.00000
|
|
59 11D-1 0.00001 0.00000 0.00000 0.00000
|
|
60 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
61 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
62 12F 0 0.00047 0.00023 0.00023 0.00000
|
|
63 12F+1 0.00011 0.00005 0.00005 0.00000
|
|
64 12F-1 0.00011 0.00005 0.00005 0.00000
|
|
65 12F+2 0.00000 0.00000 0.00000 0.00000
|
|
66 12F-2 0.00000 0.00000 0.00000 0.00000
|
|
67 12F+3 0.00000 0.00000 0.00000 0.00000
|
|
68 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Na 10.593184 0.406816
|
|
2 Na 0.406816 10.593184
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Na 0.000000 0.000000
|
|
2 Na 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Na 0.000000 0.000000
|
|
2 Na 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 Na 0.000000 0.000000
|
|
2 Na 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 222.7272
|
|
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= -24.7922 YY= -24.7922 ZZ= -9.8558
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -4.9788 YY= -4.9788 ZZ= 9.9577
|
|
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= -121.0245 YYYY= -121.0245 ZZZZ= -255.0570 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -40.3415 XXZZ= -69.3445 YYZZ= -69.3445
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.123758730448D+01 E-N=-8.222639739777D+02 KE= 3.237493536632D+02
|
|
Symmetry AG KE= 1.385657735069D+02
|
|
Symmetry B1G KE= 8.251389334352D-36
|
|
Symmetry B2G KE= 1.178898587097D+01
|
|
Symmetry B3G KE= 1.178898587097D+01
|
|
Symmetry AU KE= 4.412495444749D-35
|
|
Symmetry B1U KE= 1.380527221819D+02
|
|
Symmetry B2U KE= 1.177644311622D+01
|
|
Symmetry B3U KE= 1.177644311622D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGU)--O -40.464245 56.275072
|
|
2 (SGG)--O -40.464245 56.275073
|
|
3 (SGG)--O -2.784368 6.841420
|
|
4 (SGU)--O -2.784218 6.843744
|
|
5 (SGG)--O -1.506638 5.874345
|
|
6 (PIU)--O -1.505049 5.888222
|
|
7 (PIU)--O -1.505049 5.888222
|
|
8 (PIG)--O -1.504712 5.894493
|
|
9 (PIG)--O -1.504712 5.894493
|
|
10 (SGU)--O -1.504405 5.907545
|
|
11 (SGG)--O -0.167195 0.292048
|
|
12 (SGU)--V 0.002691 0.111978
|
|
13 (PIU)--V 0.021830 0.056401
|
|
14 (PIU)--V 0.021830 0.056401
|
|
15 (SGG)--V 0.031696 0.064861
|
|
16 (PIG)--V 0.040936 0.049982
|
|
17 (PIG)--V 0.040936 0.049982
|
|
18 (SGU)--V 0.049913 0.140927
|
|
19 (PIU)--V 0.086106 0.166012
|
|
20 (PIU)--V 0.086106 0.166012
|
|
21 (SGG)--V 0.089913 0.221395
|
|
22 (SGU)--V 0.116954 0.141673
|
|
23 (PIG)--V 0.122454 0.188328
|
|
24 (PIG)--V 0.122454 0.188328
|
|
25 (SGG)--V 0.122485 0.280520
|
|
26 (DLTG)--V 0.167798 0.184967
|
|
27 (DLTG)--V 0.167798 0.184967
|
|
28 (SGU)--V 0.188857 0.420563
|
|
29 (PIU)--V 0.196818 0.230637
|
|
30 (PIU)--V 0.196818 0.230637
|
|
31 (DLTU)--V 0.216611 0.234236
|
|
32 (DLTU)--V 0.216611 0.234236
|
|
33 (SGG)--V 0.263874 0.422275
|
|
34 (PIG)--V 0.277332 0.299737
|
|
35 (PIG)--V 0.277332 0.299737
|
|
36 (SGU)--V 0.296794 0.530074
|
|
37 (SGG)--V 0.307304 0.563944
|
|
38 (PIU)--V 0.321459 0.671619
|
|
39 (PIU)--V 0.321459 0.671619
|
|
40 (PIG)--V 0.353191 0.738361
|
|
41 (PIG)--V 0.353191 0.738361
|
|
42 (SGU)--V 0.479212 0.892969
|
|
43 (PIU)--V 0.503971 0.614957
|
|
44 (PIU)--V 0.503971 0.614957
|
|
45 (DLTG)--V 0.518237 0.603540
|
|
46 (DLTG)--V 0.518237 0.603540
|
|
47 (PHIU)--V 0.552310 0.598919
|
|
48 (PHIU)--V 0.552310 0.598919
|
|
49 (DLTG)--V 0.557247 0.626462
|
|
50 (DLTG)--V 0.557247 0.626462
|
|
51 (SGG)--V 0.561218 0.688659
|
|
52 (DLTU)--V 0.563051 0.670523
|
|
53 (DLTU)--V 0.563051 0.670523
|
|
54 (PHIG)--V 0.614755 0.665251
|
|
55 (PHIG)--V 0.614755 0.665251
|
|
56 (PIG)--V 0.625405 0.734864
|
|
57 (PIG)--V 0.625405 0.734864
|
|
58 (SGG)--V 0.662168 0.892088
|
|
59 (SGU)--V 0.680214 0.777330
|
|
60 (PIU)--V 0.688574 0.760578
|
|
61 (PIU)--V 0.688574 0.760578
|
|
62 (DLTU)--V 0.727371 0.786448
|
|
63 (DLTU)--V 0.727371 0.786448
|
|
64 (PIG)--V 0.891905 1.045686
|
|
65 (PIG)--V 0.891905 1.045686
|
|
66 (SGU)--V 1.001618 1.872225
|
|
67 (SGG)--V 1.845650 5.995926
|
|
68 (SGU)--V 2.257193 6.099894
|
|
Total kinetic energy from orbitals= 3.237493536632D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Na(23) 0.00000 0.00000 0.00000 0.00000
|
|
2 Na(23) 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 Na(23) 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 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 04:29:39 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Na2\LOOS\27-Mar-2019\0\\#
|
|
p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Na\Na,1,3.0149584\\Versi
|
|
on=ES64L-G09RevD.01\State=1-SGG\HF=-323.7145599\MP2=-323.7337574\MP3=-
|
|
323.7381329\PUHF=-323.7145599\PMP2-0=-323.7337574\MP4SDQ=-323.7401506\
|
|
CCSD=-323.7418489\CCSD(T)=-323.7418489\RMSD=8.720e-09\PG=D*H [C*(Na1.N
|
|
a1)]\\@
|
|
|
|
|
|
IT WAS A GAME, A VERY INTERESTING GAME ONE COULD
|
|
PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS,
|
|
ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN
|
|
THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO
|
|
FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS
|
|
TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE
|
|
PHYSICIST TO DO SECOND-RATE WORK.
|
|
P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS
|
|
DIRECTIONS IN PHYSICS, 1978, P. 7
|
|
Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds.
|
|
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 04:29:39 2019.
|