2509 lines
156 KiB
Plaintext
2509 lines
156 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/43352/Gau-7499.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7500.
|
|
|
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
|
Gaussian, Inc. All Rights Reserved.
|
|
|
|
This is part of the Gaussian(R) 09 program. It is based on
|
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
|
Carnegie Mellon University). Gaussian is a federally registered
|
|
trademark of Gaussian, Inc.
|
|
|
|
This software contains proprietary and confidential information,
|
|
including trade secrets, belonging to Gaussian, Inc.
|
|
|
|
This software is provided under written license and may be
|
|
used, copied, transmitted, or stored only in accord with that
|
|
written license.
|
|
|
|
The following legend is applicable only to US Government
|
|
contracts under FAR:
|
|
|
|
RESTRICTED RIGHTS LEGEND
|
|
|
|
Use, reproduction and disclosure by the US Government is
|
|
subject to restrictions as set forth in subparagraphs (a)
|
|
and (c) of the Commercial Computer Software - Restricted
|
|
Rights clause in FAR 52.227-19.
|
|
|
|
Gaussian, Inc.
|
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
|
|
|
|
|
---------------------------------------------------------------
|
|
Warning -- This program may not be used in any manner that
|
|
competes with the business of Gaussian, Inc. or will provide
|
|
assistance to any competitor of Gaussian, Inc. The licensee
|
|
of this program is prohibited from giving any competitor of
|
|
Gaussian, Inc. access to this program. By using this program,
|
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
|
business of creating and licensing software in the field of
|
|
computational chemistry and represents and warrants to the
|
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
|
it will not use this program in any manner prohibited above.
|
|
---------------------------------------------------------------
|
|
|
|
|
|
Cite this work as:
|
|
Gaussian 09, Revision D.01,
|
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
|
|
|
******************************************
|
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
|
5-Apr-2019
|
|
******************************************
|
|
-----------------------------------------------------------------
|
|
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
|
|
-----------------------------------------------------------------
|
|
1/38=1/1;
|
|
2/12=2,17=6,18=5,40=1/2;
|
|
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
|
4//1;
|
|
5/5=2,38=5/2;
|
|
8/5=-1,6=4,9=120000,10=3/1,4;
|
|
9/5=7,14=2/13;
|
|
6/7=3/1;
|
|
99/5=1,9=1/99;
|
|
Leave Link 1 at Fri Apr 5 16:17:18 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 Fri Apr 5 16:17:18 2019, MaxMem= 33554432 cpu: 0.0
|
|
(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 Fri Apr 5 16:17:18 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: Aug-CC-pVDZ (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 20 primitive shells out of 106 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.848722839022
|
|
0.3170000000D+05 0.4576968739D-03
|
|
0.4755000000D+04 0.3541553722D-02
|
|
0.1082000000D+04 0.1821428338D-01
|
|
0.3064000000D+03 0.7147404359D-01
|
|
0.9953000000D+02 0.2117356273D+00
|
|
0.3542000000D+02 0.4147602122D+00
|
|
0.1330000000D+02 0.3709987233D+00
|
|
0.4392000000D+01 0.6338688302D-01
|
|
0.5889000000D+00 0.6939680803D-02
|
|
Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.848722839022
|
|
0.1082000000D+04 -0.4526150790D-04
|
|
0.3064000000D+03 -0.5966383369D-03
|
|
0.9953000000D+02 -0.5970014817D-02
|
|
0.3542000000D+02 -0.3483655995D-01
|
|
0.1330000000D+02 -0.9981709905D-01
|
|
0.4392000000D+01 0.9835167592D-01
|
|
0.1676000000D+01 0.5860734427D+00
|
|
0.5889000000D+00 0.4323455809D+00
|
|
Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.848722839022
|
|
0.1082000000D+04 0.1131296858D-04
|
|
0.3064000000D+03 -0.4558907345D-04
|
|
0.3542000000D+02 -0.1922093388D-02
|
|
0.1330000000D+02 -0.1365091354D-02
|
|
0.4392000000D+01 -0.4329042791D-02
|
|
0.1676000000D+01 0.1538630902D-01
|
|
0.5889000000D+00 -0.1890802127D+00
|
|
0.5640000000D-01 0.1064412228D+01
|
|
Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.848722839022
|
|
0.2307000000D-01 0.1000000000D+01
|
|
Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.848722839022
|
|
0.7245400000D-02 0.1000000000D+01
|
|
Atom Na1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 2.848722839022
|
|
0.1381000000D+03 0.5803313987D-02
|
|
0.3224000000D+02 0.4162329754D-01
|
|
0.9985000000D+01 0.1630754189D+00
|
|
0.3484000000D+01 0.3598154996D+00
|
|
0.1231000000D+01 0.4506550210D+00
|
|
0.4177000000D+00 0.2276666773D+00
|
|
Atom Na1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 2.848722839022
|
|
0.3224000000D+02 0.2244409400D-03
|
|
0.9985000000D+01 -0.1037541740D-02
|
|
0.3484000000D+01 0.1672012306D-02
|
|
0.1231000000D+01 -0.1614034108D-01
|
|
0.4177000000D+00 0.1370817258D-01
|
|
0.6513000000D-01 0.9966411495D+00
|
|
Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.848722839022
|
|
0.2053000000D-01 0.1000000000D+01
|
|
Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.848722839022
|
|
0.6157530000D-02 0.1000000000D+01
|
|
Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.848722839022
|
|
0.9730000000D-01 0.1000000000D+01
|
|
Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.848722839022
|
|
0.4674443000D-01 0.1000000000D+01
|
|
Atom Na2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -2.848722839022
|
|
0.3170000000D+05 0.4576968739D-03
|
|
0.4755000000D+04 0.3541553722D-02
|
|
0.1082000000D+04 0.1821428338D-01
|
|
0.3064000000D+03 0.7147404359D-01
|
|
0.9953000000D+02 0.2117356273D+00
|
|
0.3542000000D+02 0.4147602122D+00
|
|
0.1330000000D+02 0.3709987233D+00
|
|
0.4392000000D+01 0.6338688302D-01
|
|
0.5889000000D+00 0.6939680803D-02
|
|
Atom Na2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -2.848722839022
|
|
0.1082000000D+04 -0.4526150790D-04
|
|
0.3064000000D+03 -0.5966383369D-03
|
|
0.9953000000D+02 -0.5970014817D-02
|
|
0.3542000000D+02 -0.3483655995D-01
|
|
0.1330000000D+02 -0.9981709905D-01
|
|
0.4392000000D+01 0.9835167592D-01
|
|
0.1676000000D+01 0.5860734427D+00
|
|
0.5889000000D+00 0.4323455809D+00
|
|
Atom Na2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -2.848722839022
|
|
0.1082000000D+04 0.1131296858D-04
|
|
0.3064000000D+03 -0.4558907345D-04
|
|
0.3542000000D+02 -0.1922093388D-02
|
|
0.1330000000D+02 -0.1365091354D-02
|
|
0.4392000000D+01 -0.4329042791D-02
|
|
0.1676000000D+01 0.1538630902D-01
|
|
0.5889000000D+00 -0.1890802127D+00
|
|
0.5640000000D-01 0.1064412228D+01
|
|
Atom Na2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.848722839022
|
|
0.2307000000D-01 0.1000000000D+01
|
|
Atom Na2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.848722839022
|
|
0.7245400000D-02 0.1000000000D+01
|
|
Atom Na2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -2.848722839022
|
|
0.1381000000D+03 0.5803313987D-02
|
|
0.3224000000D+02 0.4162329754D-01
|
|
0.9985000000D+01 0.1630754189D+00
|
|
0.3484000000D+01 0.3598154996D+00
|
|
0.1231000000D+01 0.4506550210D+00
|
|
0.4177000000D+00 0.2276666773D+00
|
|
Atom Na2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -2.848722839022
|
|
0.3224000000D+02 0.2244409400D-03
|
|
0.9985000000D+01 -0.1037541740D-02
|
|
0.3484000000D+01 0.1672012306D-02
|
|
0.1231000000D+01 -0.1614034108D-01
|
|
0.4177000000D+00 0.1370817258D-01
|
|
0.6513000000D-01 0.9966411495D+00
|
|
Atom Na2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -2.848722839022
|
|
0.2053000000D-01 0.1000000000D+01
|
|
Atom Na2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -2.848722839022
|
|
0.6157530000D-02 0.1000000000D+01
|
|
Atom Na2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -2.848722839022
|
|
0.9730000000D-01 0.1000000000D+01
|
|
Atom Na2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -2.848722839022
|
|
0.4674443000D-01 0.1000000000D+01
|
|
There are 15 symmetry adapted cartesian basis functions of AG symmetry.
|
|
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
|
|
There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
|
|
There are 6 symmetry adapted cartesian basis functions of B3G symmetry.
|
|
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
|
|
There are 15 symmetry adapted cartesian basis functions of B1U symmetry.
|
|
There are 6 symmetry adapted cartesian basis functions of B2U symmetry.
|
|
There are 6 symmetry adapted cartesian basis functions of B3U symmetry.
|
|
There are 13 symmetry adapted basis functions of AG symmetry.
|
|
There are 2 symmetry adapted basis functions of B1G symmetry.
|
|
There are 6 symmetry adapted basis functions of B2G symmetry.
|
|
There are 6 symmetry adapted basis functions of B3G symmetry.
|
|
There are 2 symmetry adapted basis functions of AU symmetry.
|
|
There are 13 symmetry adapted basis functions of B1U symmetry.
|
|
There are 6 symmetry adapted basis functions of B2U symmetry.
|
|
There are 6 symmetry adapted basis functions of B3U symmetry.
|
|
54 basis functions, 162 primitive gaussians, 58 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 Fri Apr 5 16:17:18 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= 54 RedAO= T EigKep= 7.00D-04 NBF= 13 2 6 6 2 13 6 6
|
|
NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6
|
|
Leave Link 302 at Fri Apr 5 16:17:19 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Fri Apr 5 16:17:19 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 6.16D-03 ExpMax= 3.17D+04 ExpMxC= 1.08D+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= -323.299788777604
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU)
|
|
(PIG) (PIG) (SGG)
|
|
Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU)
|
|
(PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG)
|
|
(DLTG) (SGG) (PIU) (PIU) (SGG) (PIU) (PIU) (DLTU)
|
|
(DLTU) (PIG) (PIG) (SGU) (SGU) (PIG) (PIG) (SGG)
|
|
(PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU)
|
|
(SGG) (PIG) (PIG) (SGU)
|
|
The electronic state of the initial guess is 1-SGG.
|
|
Leave Link 401 at Fri Apr 5 16:17:19 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2012049.
|
|
IVT= 29654 IEndB= 29654 NGot= 33554432 MDV= 33222993
|
|
LenX= 33222993 LenY= 33219188
|
|
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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -323.692548114972
|
|
DIIS: error= 1.35D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -323.692548114972 IErMin= 1 ErrMin= 1.35D-02
|
|
ErrMax= 1.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-03 BMatP= 9.30D-03
|
|
IDIUse=3 WtCom= 8.65D-01 WtEn= 1.35D-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=7.15D-03 MaxDP=9.98D-02 OVMax= 6.34D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -323.697770439659 Delta-E= -0.005222324687 Rises=F Damp=T
|
|
DIIS: error= 7.00D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -323.697770439659 IErMin= 2 ErrMin= 7.00D-03
|
|
ErrMax= 7.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-03 BMatP= 9.30D-03
|
|
IDIUse=3 WtCom= 9.30D-01 WtEn= 7.00D-02
|
|
Coeff-Com: -0.113D+01 0.213D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.105D+01 0.205D+01
|
|
Gap= 0.166 Goal= None Shift= 0.000
|
|
RMSDP=4.04D-03 MaxDP=5.46D-02 DE=-5.22D-03 OVMax= 2.56D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -323.704208205876 Delta-E= -0.006437766218 Rises=F Damp=F
|
|
DIIS: error= 6.02D-04 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -323.704208205876 IErMin= 3 ErrMin= 6.02D-04
|
|
ErrMax= 6.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-06 BMatP= 2.66D-03
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.02D-03
|
|
Coeff-Com: 0.379D+00-0.737D+00 0.136D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.377D+00-0.732D+00 0.136D+01
|
|
Gap= 0.168 Goal= None Shift= 0.000
|
|
RMSDP=2.71D-04 MaxDP=4.37D-03 DE=-6.44D-03 OVMax= 1.17D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -323.704267099191 Delta-E= -0.000058893315 Rises=F Damp=F
|
|
DIIS: error= 1.19D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -323.704267099191 IErMin= 4 ErrMin= 1.19D-04
|
|
ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 6.28D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
|
|
Coeff-Com: -0.564D-01 0.111D+00-0.314D+00 0.126D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.563D-01 0.111D+00-0.313D+00 0.126D+01
|
|
Gap= 0.168 Goal= None Shift= 0.000
|
|
RMSDP=4.72D-05 MaxDP=7.22D-04 DE=-5.89D-05 OVMax= 2.10D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -323.704268781725 Delta-E= -0.000001682534 Rises=F Damp=F
|
|
DIIS: error= 2.71D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -323.704268781725 IErMin= 5 ErrMin= 2.71D-05
|
|
ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-09 BMatP= 1.34D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.231D-01-0.456D-01 0.136D+00-0.613D+00 0.150D+01
|
|
Coeff: 0.231D-01-0.456D-01 0.136D+00-0.613D+00 0.150D+01
|
|
Gap= 0.168 Goal= None Shift= 0.000
|
|
RMSDP=1.46D-05 MaxDP=1.43D-04 DE=-1.68D-06 OVMax= 4.46D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -323.704268851604 Delta-E= -0.000000069879 Rises=F Damp=F
|
|
DIIS: error= 2.95D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -323.704268851604 IErMin= 6 ErrMin= 2.95D-06
|
|
ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-11 BMatP= 5.23D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.340D-02 0.675D-02-0.213D-01 0.949D-01-0.305D+00 0.123D+01
|
|
Coeff: -0.340D-02 0.675D-02-0.213D-01 0.949D-01-0.305D+00 0.123D+01
|
|
Gap= 0.168 Goal= None Shift= 0.000
|
|
RMSDP=1.59D-06 MaxDP=1.44D-05 DE=-6.99D-08 OVMax= 5.50D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -323.704268852588 Delta-E= -0.000000000984 Rises=F Damp=F
|
|
DIIS: error= 5.64D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -323.704268852588 IErMin= 7 ErrMin= 5.64D-07
|
|
ErrMax= 5.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-12 BMatP= 7.57D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.924D-03-0.183D-02 0.591D-02-0.257D-01 0.989D-01-0.562D+00
|
|
Coeff-Com: 0.148D+01
|
|
Coeff: 0.924D-03-0.183D-02 0.591D-02-0.257D-01 0.989D-01-0.562D+00
|
|
Coeff: 0.148D+01
|
|
Gap= 0.168 Goal= None Shift= 0.000
|
|
RMSDP=2.63D-07 MaxDP=3.69D-06 DE=-9.84D-10 OVMax= 1.20D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -323.704268852633 Delta-E= -0.000000000045 Rises=F Damp=F
|
|
DIIS: error= 6.16D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -323.704268852633 IErMin= 8 ErrMin= 6.16D-08
|
|
ErrMax= 6.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-14 BMatP= 3.09D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.866D-04 0.172D-03-0.537D-03 0.228D-02-0.104D-01 0.660D-01
|
|
Coeff-Com: -0.265D+00 0.121D+01
|
|
Coeff: -0.866D-04 0.172D-03-0.537D-03 0.228D-02-0.104D-01 0.660D-01
|
|
Coeff: -0.265D+00 0.121D+01
|
|
Gap= 0.168 Goal= None Shift= 0.000
|
|
RMSDP=2.94D-08 MaxDP=4.02D-07 DE=-4.49D-11 OVMax= 1.47D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -323.704268852634 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 4.55D-09 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -323.704268852634 IErMin= 9 ErrMin= 4.55D-09
|
|
ErrMax= 4.55D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-16 BMatP= 3.53D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.219D-04-0.435D-04 0.132D-03-0.544D-03 0.265D-02-0.171D-01
|
|
Coeff-Com: 0.691D-01-0.350D+00 0.130D+01
|
|
Coeff: 0.219D-04-0.435D-04 0.132D-03-0.544D-03 0.265D-02-0.171D-01
|
|
Coeff: 0.691D-01-0.350D+00 0.130D+01
|
|
Gap= 0.168 Goal= None Shift= 0.000
|
|
RMSDP=4.22D-09 MaxDP=5.41D-08 DE=-1.36D-12 OVMax= 1.07D-07
|
|
|
|
SCF Done: E(ROHF) = -323.704268853 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.42D-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= 3.237472141537D+02 PE=-8.222822240960D+02 EE= 1.535931537852D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 16:17:20 2019, MaxMem= 33554432 cpu: 0.3
|
|
(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= 6.16D-03 ExpMax= 3.17D+04 ExpMxC= 1.08D+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 1.45D-05
|
|
Largest core mixing into a valence orbital is 1.40D-05
|
|
Largest valence mixing into a core orbital is 1.45D-05
|
|
Largest core mixing into a valence orbital is 1.40D-05
|
|
Range of M.O.s used for correlation: 3 54
|
|
NBasis= 54 NAE= 11 NBE= 11 NFC= 2 NFV= 0
|
|
NROrb= 52 NOA= 9 NOB= 9 NVA= 43 NVB= 43
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.22313718D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.22313718D+02
|
|
|
|
Singles contribution to E2= -0.1176905389D-16
|
|
Leave Link 801 at Fri Apr 5 16:17:20 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 9 LenV= 33301163
|
|
LASXX= 71822 LTotXX= 71822 LenRXX= 151518
|
|
LTotAB= 79696 MaxLAS= 446472 LenRXY= 0
|
|
NonZer= 223340 LenScr= 720896 LnRSAI= 446472
|
|
LnScr1= 1310720 LExtra= 0 Total= 2629606
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 9.
|
|
(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= 9 LenV= 33301163
|
|
LASXX= 71822 LTotXX= 71822 LenRXX= 126058
|
|
LTotAB= 54236 MaxLAS= 446472 LenRXY= 0
|
|
NonZer= 197880 LenScr= 720896 LnRSAI= 446472
|
|
LnScr1= 1310720 LExtra= 0 Total= 2604146
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 9.
|
|
(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 = 0.2185861310D-03 E2= -0.6250623484D-03
|
|
alpha-beta T2 = 0.3333440993D-01 E2= -0.1999353541D-01
|
|
beta-beta T2 = 0.2185861310D-03 E2= -0.6250623484D-03
|
|
ANorm= 0.1016745584D+01
|
|
E2 = -0.2124366010D-01 EUMP2 = -0.32372551251274D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.32370426885D+03 E(PMP2)= -0.32372551251D+03
|
|
Leave Link 804 at Fri Apr 5 16:17:21 2019, MaxMem= 33554432 cpu: 0.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1930757.
|
|
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= 1485 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= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
MP4(R+Q)= 0.56812952D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.3998284D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0206379311
|
|
E3= -0.50577879D-02 EROMP3= -0.32373057030D+03
|
|
E4(SDQ)= -0.21375881D-02 ROMP4(SDQ)= -0.32373270789D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.20620153E-01 E(Corr)= -323.72488901
|
|
NORM(A)= 0.10155661D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 1.1442226D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0210576953
|
|
DE(Corr)= -0.25517973E-01 E(CORR)= -323.72978683 Delta=-4.90D-03
|
|
NORM(A)= 0.10164350D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 1.0718920D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0281563837
|
|
DE(Corr)= -0.25718064E-01 E(CORR)= -323.72998692 Delta=-2.00D-04
|
|
NORM(A)= 0.10368745D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 3.0403470D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0263469567
|
|
DE(Corr)= -0.28970918E-01 E(CORR)= -323.73323977 Delta=-3.25D-03
|
|
NORM(A)= 0.10312950D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 4.3906343D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0297449127
|
|
DE(Corr)= -0.28277518E-01 E(CORR)= -323.73254637 Delta= 6.93D-04
|
|
NORM(A)= 0.10445365D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 4.1203749D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0299636459
|
|
DE(Corr)= -0.29863508E-01 E(CORR)= -323.73413236 Delta=-1.59D-03
|
|
NORM(A)= 0.10454799D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 5.6995207D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0299520427
|
|
DE(Corr)= -0.29965414E-01 E(CORR)= -323.73423427 Delta=-1.02D-04
|
|
NORM(A)= 0.10454381D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 2.5736594D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0299678746
|
|
DE(Corr)= -0.29960382E-01 E(CORR)= -323.73422923 Delta= 5.03D-06
|
|
NORM(A)= 0.10455118D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 9.7205728D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0299674634
|
|
DE(Corr)= -0.29967476E-01 E(CORR)= -323.73423633 Delta=-7.09D-06
|
|
NORM(A)= 0.10455137D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 3.1485174D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0299676276
|
|
DE(Corr)= -0.29967603E-01 E(CORR)= -323.73423646 Delta=-1.26D-07
|
|
NORM(A)= 0.10455144D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 1.4725537D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0299675505
|
|
DE(Corr)= -0.29967627E-01 E(CORR)= -323.73423648 Delta=-2.48D-08
|
|
NORM(A)= 0.10455136D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 4.2919955D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0299675247
|
|
DE(Corr)= -0.29967545E-01 E(CORR)= -323.73423640 Delta= 8.24D-08
|
|
NORM(A)= 0.10455134D+01
|
|
CI/CC converged in 12 iterations to DelEn= 8.24D-08 Conv= 1.00D-07 ErrA1= 4.29D-06 Conv= 1.00D-05
|
|
Largest amplitude= 7.85D-02
|
|
Time for triples= 114.22 seconds.
|
|
T4(CCSD)= -0.20399131D-03
|
|
T5(CCSD)= 0.66614980D-06
|
|
CCSD(T)= -0.32373443972D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 16:24:25 2019, MaxMem= 33554432 cpu: 125.0
|
|
(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) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG)
|
|
(PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (DLTG)
|
|
(DLTG) (SGG) (PIU) (PIU) (SGG) (DLTU) (DLTU) (PIG)
|
|
(PIG) (PIU) (PIU) (SGU) (SGU) (PIG) (PIG) (SGG)
|
|
(PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU)
|
|
(SGG) (PIG) (PIG) (SGU)
|
|
The electronic state is 1-SGG.
|
|
Alpha occ. eigenvalues -- -40.46187 -40.46187 -2.78278 -2.78264 -1.50455
|
|
Alpha occ. eigenvalues -- -1.50304 -1.50304 -1.50270 -1.50270 -1.50231
|
|
Alpha occ. eigenvalues -- -0.16685
|
|
Alpha virt. eigenvalues -- 0.00082 0.01156 0.01197 0.01197 0.01510
|
|
Alpha virt. eigenvalues -- 0.01913 0.01913 0.02759 0.04159 0.04159
|
|
Alpha virt. eigenvalues -- 0.04846 0.05426 0.06653 0.06653 0.08067
|
|
Alpha virt. eigenvalues -- 0.12800 0.12800 0.14418 0.14838 0.14838
|
|
Alpha virt. eigenvalues -- 0.16413 0.16614 0.16614 0.16864 0.16864
|
|
Alpha virt. eigenvalues -- 0.17812 0.17812 0.18237 0.19815 0.26016
|
|
Alpha virt. eigenvalues -- 0.26016 0.31885 0.37967 0.37967 0.38145
|
|
Alpha virt. eigenvalues -- 0.38145 0.39309 0.42910 0.42910 0.45817
|
|
Alpha virt. eigenvalues -- 0.49908 0.49908 0.80471
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O
|
|
Eigenvalues -- -40.46187 -40.46187 -2.78278 -2.78264 -1.50455
|
|
1 1 Na 1S 0.70893 0.70893 -0.17337 -0.17336 0.00087
|
|
2 2S -0.00762 -0.00754 0.72913 0.73004 -0.00337
|
|
3 3S -0.00138 -0.00042 0.01133 0.01936 0.00123
|
|
4 4S 0.00028 0.00030 -0.00691 -0.01395 -0.00180
|
|
5 5S -0.00035 -0.00006 0.00126 0.01365 0.00071
|
|
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 0.00002 0.00002 0.00427 0.00426 0.70526
|
|
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 0.00103 -0.00001 0.00027 -0.00796 0.00741
|
|
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 -0.00007 -0.00007 0.00139 0.00283 -0.00331
|
|
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 0.00007 0.00005 -0.00101 -0.00277 0.00140
|
|
18 10D 0 -0.00036 -0.00004 0.00106 0.00261 -0.00044
|
|
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 -0.00008 0.00008 -0.00180 0.00065 0.00033
|
|
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 2 Na 1S -0.70893 0.70893 -0.17337 0.17336 0.00087
|
|
29 2S 0.00762 -0.00754 0.72913 -0.73004 -0.00337
|
|
30 3S 0.00138 -0.00042 0.01133 -0.01936 0.00123
|
|
31 4S -0.00028 0.00030 -0.00691 0.01395 -0.00180
|
|
32 5S 0.00035 -0.00006 0.00126 -0.01365 0.00071
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00002 -0.00002 -0.00427 0.00426 -0.70526
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00103 0.00001 -0.00027 -0.00796 -0.00741
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00007 0.00007 -0.00139 0.00283 0.00331
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00007 -0.00005 0.00101 -0.00277 -0.00140
|
|
45 10D 0 0.00036 -0.00004 0.00106 -0.00261 -0.00044
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00008 0.00008 -0.00180 -0.00065 0.00033
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 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 -- -1.50304 -1.50304 -1.50270 -1.50270 -1.50231
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00127
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00492
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00931
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.01756
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.00057
|
|
6 6PX 0.00000 0.70603 0.70630 0.00000 0.00000
|
|
7 6PY 0.70603 0.00000 0.00000 0.70630 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.70674
|
|
9 7PX 0.00000 0.00645 0.00703 0.00000 0.00000
|
|
10 7PY 0.00645 0.00000 0.00000 0.00703 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00085
|
|
12 8PX 0.00000 -0.00190 0.00009 0.00000 0.00000
|
|
13 8PY -0.00190 0.00000 0.00000 0.00009 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00621
|
|
15 9PX 0.00000 0.00055 0.00045 0.00000 0.00000
|
|
16 9PY 0.00055 0.00000 0.00000 0.00045 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00011
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00484
|
|
19 10D+1 0.00000 0.00028 0.00214 0.00000 0.00000
|
|
20 10D-1 0.00028 0.00000 0.00000 0.00214 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 -0.00290
|
|
24 11D+1 0.00000 -0.00014 -0.00328 0.00000 0.00000
|
|
25 11D-1 -0.00014 0.00000 0.00000 -0.00328 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 2 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.00127
|
|
29 2S 0.00000 0.00000 0.00000 0.00000 0.00492
|
|
30 3S 0.00000 0.00000 0.00000 0.00000 -0.00931
|
|
31 4S 0.00000 0.00000 0.00000 0.00000 0.01756
|
|
32 5S 0.00000 0.00000 0.00000 0.00000 0.00057
|
|
33 6PX 0.00000 0.70603 -0.70630 0.00000 0.00000
|
|
34 6PY 0.70603 0.00000 0.00000 -0.70630 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.70674
|
|
36 7PX 0.00000 0.00645 -0.00703 0.00000 0.00000
|
|
37 7PY 0.00645 0.00000 0.00000 -0.00703 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00085
|
|
39 8PX 0.00000 -0.00190 -0.00009 0.00000 0.00000
|
|
40 8PY -0.00190 0.00000 0.00000 -0.00009 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00621
|
|
42 9PX 0.00000 0.00055 -0.00045 0.00000 0.00000
|
|
43 9PY 0.00055 0.00000 0.00000 -0.00045 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00011
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00484
|
|
46 10D+1 0.00000 -0.00028 0.00214 0.00000 0.00000
|
|
47 10D-1 -0.00028 0.00000 0.00000 0.00214 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00290
|
|
51 11D+1 0.00000 0.00014 -0.00328 0.00000 0.00000
|
|
52 11D-1 0.00014 0.00000 0.00000 -0.00328 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(SGG)--O (SGU)--V (SGG)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- -0.16685 0.00082 0.01156 0.01197 0.01197
|
|
1 1 Na 1S 0.02739 -0.01210 -0.00353 0.00000 0.00000
|
|
2 2S -0.15278 0.07111 0.02076 0.00000 0.00000
|
|
3 3S 0.35933 -0.13875 -0.04053 0.00000 0.00000
|
|
4 4S 0.21600 -0.00933 -0.30020 0.00000 0.00000
|
|
5 5S 0.00912 1.88164 0.78419 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.02224 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.02224
|
|
8 6PZ 0.03515 0.02691 -0.01612 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.07745 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.07745
|
|
11 7PZ -0.06589 -0.05486 0.05711 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -0.04253 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.04253
|
|
14 8PZ 0.01031 -0.28363 -0.14709 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.52023 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.52023
|
|
17 9PZ -0.01206 -0.75919 1.24258 0.00000 0.00000
|
|
18 10D 0 0.02044 -0.00698 -0.01102 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.00100 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00100
|
|
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 -0.03236 0.00195 0.05411 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00424 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00424
|
|
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 2 Na 1S 0.02739 0.01210 -0.00353 0.00000 0.00000
|
|
29 2S -0.15278 -0.07111 0.02076 0.00000 0.00000
|
|
30 3S 0.35933 0.13875 -0.04053 0.00000 0.00000
|
|
31 4S 0.21600 0.00933 -0.30020 0.00000 0.00000
|
|
32 5S 0.00912 -1.88164 0.78419 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.02224 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.02224
|
|
35 6PZ -0.03515 0.02691 0.01612 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.07745 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.07745
|
|
38 7PZ 0.06589 -0.05486 -0.05711 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 -0.04253 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 -0.04253
|
|
41 8PZ -0.01031 -0.28363 0.14709 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.52023 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.52023
|
|
44 9PZ 0.01206 -0.75919 -1.24258 0.00000 0.00000
|
|
45 10D 0 0.02044 0.00698 -0.01102 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00100 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00100
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.03236 -0.00195 0.05411 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 -0.00424 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00424
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(SGU)--V (PIG)--V (PIG)--V (SGG)--V (PIU)--V
|
|
Eigenvalues -- 0.01510 0.01913 0.01913 0.02759 0.04159
|
|
1 1 Na 1S 0.00931 0.00000 0.00000 0.00552 0.00000
|
|
2 2S -0.05018 0.00000 0.00000 -0.05146 0.00000
|
|
3 3S 0.13904 0.00000 0.00000 -0.07531 0.00000
|
|
4 4S -0.05782 0.00000 0.00000 0.77981 0.00000
|
|
5 5S 13.11490 0.00000 0.00000 -0.47527 0.00000
|
|
6 6PX 0.00000 -0.00566 0.00000 0.00000 -0.04783
|
|
7 6PY 0.00000 0.00000 -0.00566 0.00000 0.00000
|
|
8 6PZ -0.02059 0.00000 0.00000 0.00868 0.00000
|
|
9 7PX 0.00000 0.02077 0.00000 0.00000 0.04041
|
|
10 7PY 0.00000 0.00000 0.02077 0.00000 0.00000
|
|
11 7PZ 0.10732 0.00000 0.00000 -0.00359 0.00000
|
|
12 8PX 0.00000 -0.32861 0.00000 0.00000 0.70607
|
|
13 8PY 0.00000 0.00000 -0.32861 0.00000 0.00000
|
|
14 8PZ -0.12636 0.00000 0.00000 -0.04250 0.00000
|
|
15 9PX 0.00000 2.51869 0.00000 0.00000 -0.47183
|
|
16 9PY 0.00000 0.00000 2.51869 0.00000 0.00000
|
|
17 9PZ -3.37553 0.00000 0.00000 1.43345 0.00000
|
|
18 10D 0 -0.02299 0.00000 0.00000 0.02860 0.00000
|
|
19 10D+1 0.00000 -0.01632 0.00000 0.00000 -0.02620
|
|
20 10D-1 0.00000 0.00000 -0.01632 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 0.02230 0.00000 0.00000 -0.04818 0.00000
|
|
24 11D+1 0.00000 0.08844 0.00000 0.00000 0.05170
|
|
25 11D-1 0.00000 0.00000 0.08844 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 2 Na 1S -0.00931 0.00000 0.00000 0.00552 0.00000
|
|
29 2S 0.05018 0.00000 0.00000 -0.05146 0.00000
|
|
30 3S -0.13904 0.00000 0.00000 -0.07531 0.00000
|
|
31 4S 0.05782 0.00000 0.00000 0.77981 0.00000
|
|
32 5S -13.11490 0.00000 0.00000 -0.47527 0.00000
|
|
33 6PX 0.00000 0.00566 0.00000 0.00000 -0.04783
|
|
34 6PY 0.00000 0.00000 0.00566 0.00000 0.00000
|
|
35 6PZ -0.02059 0.00000 0.00000 -0.00868 0.00000
|
|
36 7PX 0.00000 -0.02077 0.00000 0.00000 0.04041
|
|
37 7PY 0.00000 0.00000 -0.02077 0.00000 0.00000
|
|
38 7PZ 0.10732 0.00000 0.00000 0.00359 0.00000
|
|
39 8PX 0.00000 0.32861 0.00000 0.00000 0.70607
|
|
40 8PY 0.00000 0.00000 0.32861 0.00000 0.00000
|
|
41 8PZ -0.12636 0.00000 0.00000 0.04250 0.00000
|
|
42 9PX 0.00000 -2.51869 0.00000 0.00000 -0.47183
|
|
43 9PY 0.00000 0.00000 -2.51869 0.00000 0.00000
|
|
44 9PZ -3.37553 0.00000 0.00000 -1.43345 0.00000
|
|
45 10D 0 0.02299 0.00000 0.00000 0.02860 0.00000
|
|
46 10D+1 0.00000 -0.01632 0.00000 0.00000 0.02620
|
|
47 10D-1 0.00000 0.00000 -0.01632 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.02230 0.00000 0.00000 -0.04818 0.00000
|
|
51 11D+1 0.00000 0.08844 0.00000 0.00000 -0.05170
|
|
52 11D-1 0.00000 0.00000 0.08844 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(PIU)--V (SGU)--V (SGG)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.04159 0.04846 0.05426 0.06653 0.06653
|
|
1 1 Na 1S 0.00000 -0.01060 -0.00280 0.00000 0.00000
|
|
2 2S 0.00000 0.06822 0.01290 0.00000 0.00000
|
|
3 3S 0.00000 -0.09079 -0.07184 0.00000 0.00000
|
|
4 4S 0.00000 2.68374 0.82712 0.00000 0.00000
|
|
5 5S 0.00000 22.31372 -0.54195 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.02721 0.00000
|
|
7 6PY -0.04783 0.00000 0.00000 0.00000 -0.02721
|
|
8 6PZ 0.00000 0.02208 -0.04816 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.01520 0.00000
|
|
10 7PY 0.04041 0.00000 0.00000 0.00000 -0.01520
|
|
11 7PZ 0.00000 -0.02695 -0.00551 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 1.91005 0.00000
|
|
13 8PY 0.70607 0.00000 0.00000 0.00000 1.91005
|
|
14 8PZ 0.00000 -2.98101 1.20184 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -1.42972 0.00000
|
|
16 9PY -0.47183 0.00000 0.00000 0.00000 -1.42972
|
|
17 9PZ 0.00000 -4.30546 -0.78044 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.09218 0.01723 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.07724 0.00000
|
|
20 10D-1 -0.02620 0.00000 0.00000 0.00000 0.07724
|
|
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 0.24106 -0.08170 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.22597 0.00000
|
|
25 11D-1 0.05170 0.00000 0.00000 0.00000 -0.22597
|
|
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 2 Na 1S 0.00000 0.01060 -0.00280 0.00000 0.00000
|
|
29 2S 0.00000 -0.06822 0.01290 0.00000 0.00000
|
|
30 3S 0.00000 0.09079 -0.07184 0.00000 0.00000
|
|
31 4S 0.00000 -2.68374 0.82712 0.00000 0.00000
|
|
32 5S 0.00000 -22.31372 -0.54195 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.02721 0.00000
|
|
34 6PY -0.04783 0.00000 0.00000 0.00000 0.02721
|
|
35 6PZ 0.00000 0.02208 0.04816 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.01520 0.00000
|
|
37 7PY 0.04041 0.00000 0.00000 0.00000 0.01520
|
|
38 7PZ 0.00000 -0.02695 0.00551 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 -1.91005 0.00000
|
|
40 8PY 0.70607 0.00000 0.00000 0.00000 -1.91005
|
|
41 8PZ 0.00000 -2.98101 -1.20184 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 1.42972 0.00000
|
|
43 9PY -0.47183 0.00000 0.00000 0.00000 1.42972
|
|
44 9PZ 0.00000 -4.30546 0.78044 0.00000 0.00000
|
|
45 10D 0 0.00000 0.09218 0.01723 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.07724 0.00000
|
|
47 10D-1 0.02620 0.00000 0.00000 0.00000 0.07724
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 -0.24106 -0.08170 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 -0.22597 0.00000
|
|
52 11D-1 -0.05170 0.00000 0.00000 0.00000 -0.22597
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(SGU)--V (DLTG)-- (DLTG)-- (SGG)--V (PIU)--V
|
|
Eigenvalues -- 0.08067 0.12800 0.12800 0.14418 0.14838
|
|
1 1 Na 1S 0.01262 0.00000 0.00000 -0.02195 0.00000
|
|
2 2S -0.10695 0.00000 0.00000 0.04075 0.00000
|
|
3 3S -0.07028 0.00000 0.00000 -0.97403 0.00000
|
|
4 4S 11.92518 0.00000 0.00000 1.51165 0.00000
|
|
5 5S 6.86172 0.00000 0.00000 -0.47244 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.06840
|
|
8 6PZ -0.00818 0.00000 0.00000 -0.03728 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.33080
|
|
11 7PZ -0.43086 0.00000 0.00000 0.10873 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.48513
|
|
14 8PZ -6.41212 0.00000 0.00000 -0.02659 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.18297
|
|
17 9PZ -0.84243 0.00000 0.00000 0.48126 0.00000
|
|
18 10D 0 -0.04638 0.00000 0.00000 0.12386 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 -0.18378
|
|
21 10D+2 0.00000 0.00000 -0.19850 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.19850 0.00000 0.00000 0.00000
|
|
23 11D 0 0.58187 0.00000 0.00000 -0.55963 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 0.71003
|
|
26 11D+2 0.00000 0.00000 0.71994 0.00000 0.00000
|
|
27 11D-2 0.00000 0.71994 0.00000 0.00000 0.00000
|
|
28 2 Na 1S -0.01262 0.00000 0.00000 -0.02195 0.00000
|
|
29 2S 0.10695 0.00000 0.00000 0.04075 0.00000
|
|
30 3S 0.07028 0.00000 0.00000 -0.97403 0.00000
|
|
31 4S -11.92518 0.00000 0.00000 1.51165 0.00000
|
|
32 5S -6.86172 0.00000 0.00000 -0.47244 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.06840
|
|
35 6PZ -0.00818 0.00000 0.00000 0.03728 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 -0.33080
|
|
38 7PZ -0.43086 0.00000 0.00000 -0.10873 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.48513
|
|
41 8PZ -6.41212 0.00000 0.00000 0.02659 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 -0.18297
|
|
44 9PZ -0.84243 0.00000 0.00000 -0.48126 0.00000
|
|
45 10D 0 0.04638 0.00000 0.00000 0.12386 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.18378
|
|
48 10D+2 0.00000 0.00000 -0.19850 0.00000 0.00000
|
|
49 10D-2 0.00000 -0.19850 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.58187 0.00000 0.00000 -0.55963 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.71003
|
|
53 11D+2 0.00000 0.00000 0.71994 0.00000 0.00000
|
|
54 11D-2 0.00000 0.71994 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(PIU)--V (SGG)--V (DLTU)-- (DLTU)-- (PIG)--V
|
|
Eigenvalues -- 0.14838 0.16413 0.16614 0.16614 0.16864
|
|
1 1 Na 1S 0.00000 -0.00675 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.07845 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.16262 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.35412 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -0.29641 0.00000 0.00000 0.00000
|
|
6 6PX 0.06840 0.00000 0.00000 0.00000 0.07321
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.12803 0.00000 0.00000 0.00000
|
|
9 7PX -0.33080 0.00000 0.00000 0.00000 -0.23680
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.91065 0.00000 0.00000 0.00000
|
|
12 8PX 0.48513 0.00000 0.00000 0.00000 2.47719
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 1.52480 0.00000 0.00000 0.00000
|
|
15 9PX -0.18297 0.00000 0.00000 0.00000 -0.94991
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.58568 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.01468 0.00000 0.00000 0.00000
|
|
19 10D+1 -0.18378 0.00000 0.00000 0.00000 0.23211
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.26821 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.26821 0.00000
|
|
23 11D 0 0.00000 -0.55105 0.00000 0.00000 0.00000
|
|
24 11D+1 0.71003 0.00000 0.00000 0.00000 -1.60160
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 1.20511 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 1.20511 0.00000
|
|
28 2 Na 1S 0.00000 -0.00675 0.00000 0.00000 0.00000
|
|
29 2S 0.00000 0.07845 0.00000 0.00000 0.00000
|
|
30 3S 0.00000 0.16262 0.00000 0.00000 0.00000
|
|
31 4S 0.00000 0.35412 0.00000 0.00000 0.00000
|
|
32 5S 0.00000 -0.29641 0.00000 0.00000 0.00000
|
|
33 6PX 0.06840 0.00000 0.00000 0.00000 -0.07321
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 -0.12803 0.00000 0.00000 0.00000
|
|
36 7PX -0.33080 0.00000 0.00000 0.00000 0.23680
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.91065 0.00000 0.00000 0.00000
|
|
39 8PX 0.48513 0.00000 0.00000 0.00000 -2.47719
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 -1.52480 0.00000 0.00000 0.00000
|
|
42 9PX -0.18297 0.00000 0.00000 0.00000 0.94991
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.58568 0.00000 0.00000 0.00000
|
|
45 10D 0 0.00000 0.01468 0.00000 0.00000 0.00000
|
|
46 10D+1 0.18378 0.00000 0.00000 0.00000 0.23211
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.26821 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.26821 0.00000
|
|
50 11D 0 0.00000 -0.55105 0.00000 0.00000 0.00000
|
|
51 11D+1 -0.71003 0.00000 0.00000 0.00000 -1.60160
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 -1.20511 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 -1.20511 0.00000
|
|
36 37 38 39 40
|
|
(PIG)--V (PIU)--V (PIU)--V (SGU)--V (SGU)--V
|
|
Eigenvalues -- 0.16864 0.17812 0.17812 0.18237 0.19815
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 -0.00149 -0.02354
|
|
2 2S 0.00000 0.00000 0.00000 0.07072 0.03870
|
|
3 3S 0.00000 0.00000 0.00000 0.39680 -1.03237
|
|
4 4S 0.00000 0.00000 0.00000 6.72193 12.25813
|
|
5 5S 0.00000 0.00000 0.00000 9.50202 -5.30480
|
|
6 6PX 0.00000 0.00000 -0.10234 0.00000 0.00000
|
|
7 6PY 0.07321 -0.10234 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.04656 0.04671
|
|
9 7PX 0.00000 0.00000 0.95114 0.00000 0.00000
|
|
10 7PY -0.23680 0.95114 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.18166 -1.84639
|
|
12 8PX 0.00000 0.00000 -0.66423 0.00000 0.00000
|
|
13 8PY 2.47719 -0.66423 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -4.26807 -4.00690
|
|
15 9PX 0.00000 0.00000 0.19529 0.00000 0.00000
|
|
16 9PY -0.94991 0.19529 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -1.61016 1.22170
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.35205 0.28060
|
|
19 10D+1 0.00000 0.00000 -0.10677 0.00000 0.00000
|
|
20 10D-1 0.23211 -0.10677 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 1.42808 0.82140
|
|
24 11D+1 0.00000 0.00000 0.53777 0.00000 0.00000
|
|
25 11D-1 -1.60160 0.53777 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 2 Na 1S 0.00000 0.00000 0.00000 0.00149 0.02354
|
|
29 2S 0.00000 0.00000 0.00000 -0.07072 -0.03870
|
|
30 3S 0.00000 0.00000 0.00000 -0.39680 1.03237
|
|
31 4S 0.00000 0.00000 0.00000 -6.72193 -12.25813
|
|
32 5S 0.00000 0.00000 0.00000 -9.50202 5.30480
|
|
33 6PX 0.00000 0.00000 -0.10234 0.00000 0.00000
|
|
34 6PY -0.07321 -0.10234 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00000 -0.04656 0.04671
|
|
36 7PX 0.00000 0.00000 0.95114 0.00000 0.00000
|
|
37 7PY 0.23680 0.95114 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.18166 -1.84639
|
|
39 8PX 0.00000 0.00000 -0.66423 0.00000 0.00000
|
|
40 8PY -2.47719 -0.66423 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 -4.26807 -4.00690
|
|
42 9PX 0.00000 0.00000 0.19529 0.00000 0.00000
|
|
43 9PY 0.94991 0.19529 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 -1.61016 1.22170
|
|
45 10D 0 0.00000 0.00000 0.00000 0.35205 -0.28060
|
|
46 10D+1 0.00000 0.00000 0.10677 0.00000 0.00000
|
|
47 10D-1 0.23211 0.10677 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 -1.42808 -0.82140
|
|
51 11D+1 0.00000 0.00000 -0.53777 0.00000 0.00000
|
|
52 11D-1 -1.60160 -0.53777 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(PIG)--V (PIG)--V (SGG)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 0.26016 0.26016 0.31885 0.37967 0.37967
|
|
1 1 Na 1S 0.00000 0.00000 0.00694 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.31887 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 2.70051 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -1.86389 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.17641 0.00000 0.00000
|
|
6 6PX 0.00000 0.11871 0.00000 0.00074 0.00000
|
|
7 6PY 0.11871 0.00000 0.00000 0.00000 0.00074
|
|
8 6PZ 0.00000 0.00000 -0.07134 0.00000 0.00000
|
|
9 7PX 0.00000 -1.52711 0.00000 0.01621 0.00000
|
|
10 7PY -1.52711 0.00000 0.00000 0.00000 0.01621
|
|
11 7PZ 0.00000 0.00000 0.04487 0.00000 0.00000
|
|
12 8PX 0.00000 -0.93571 0.00000 -0.11101 0.00000
|
|
13 8PY -0.93571 0.00000 0.00000 0.00000 -0.11101
|
|
14 8PZ 0.00000 0.00000 1.47971 0.00000 0.00000
|
|
15 9PX 0.00000 0.08320 0.00000 0.04884 0.00000
|
|
16 9PY 0.08320 0.00000 0.00000 0.00000 0.04884
|
|
17 9PZ 0.00000 0.00000 -0.53594 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.01938 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.30582 0.00000 1.02050 0.00000
|
|
20 10D-1 -0.30582 0.00000 0.00000 0.00000 1.02050
|
|
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 -1.52348 0.00000 0.00000
|
|
24 11D+1 0.00000 1.87393 0.00000 -0.80497 0.00000
|
|
25 11D-1 1.87393 0.00000 0.00000 0.00000 -0.80497
|
|
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 2 Na 1S 0.00000 0.00000 0.00694 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.31887 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 2.70051 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -1.86389 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 0.17641 0.00000 0.00000
|
|
33 6PX 0.00000 -0.11871 0.00000 0.00074 0.00000
|
|
34 6PY -0.11871 0.00000 0.00000 0.00000 0.00074
|
|
35 6PZ 0.00000 0.00000 0.07134 0.00000 0.00000
|
|
36 7PX 0.00000 1.52711 0.00000 0.01621 0.00000
|
|
37 7PY 1.52711 0.00000 0.00000 0.00000 0.01621
|
|
38 7PZ 0.00000 0.00000 -0.04487 0.00000 0.00000
|
|
39 8PX 0.00000 0.93571 0.00000 -0.11101 0.00000
|
|
40 8PY 0.93571 0.00000 0.00000 0.00000 -0.11101
|
|
41 8PZ 0.00000 0.00000 -1.47971 0.00000 0.00000
|
|
42 9PX 0.00000 -0.08320 0.00000 0.04884 0.00000
|
|
43 9PY -0.08320 0.00000 0.00000 0.00000 0.04884
|
|
44 9PZ 0.00000 0.00000 0.53594 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 -0.01938 0.00000 0.00000
|
|
46 10D+1 0.00000 -0.30582 0.00000 -1.02050 0.00000
|
|
47 10D-1 -0.30582 0.00000 0.00000 0.00000 -1.02050
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -1.52348 0.00000 0.00000
|
|
51 11D+1 0.00000 1.87393 0.00000 0.80497 0.00000
|
|
52 11D-1 1.87393 0.00000 0.00000 0.00000 0.80497
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(DLTG)-- (DLTG)-- (SGU)--V (DLTU)-- (DLTU)--
|
|
Eigenvalues -- 0.38145 0.38145 0.39309 0.42910 0.42910
|
|
1 1 Na 1S 0.00000 0.00000 0.00704 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.03290 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.59669 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 8.82392 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 4.67053 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 0.11117 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 -1.26010 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 -4.15955 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 -0.71590 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -1.31615 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 1.08310 0.00000 0.00000 1.25024
|
|
22 10D-2 1.08310 0.00000 0.00000 1.25024 0.00000
|
|
23 11D 0 0.00000 0.00000 1.97387 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 -0.69116 0.00000 0.00000 -0.99442
|
|
27 11D-2 -0.69116 0.00000 0.00000 -0.99442 0.00000
|
|
28 2 Na 1S 0.00000 0.00000 -0.00704 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.03290 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.59669 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -8.82392 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -4.67053 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.11117 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 -1.26010 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 -4.15955 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.71590 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 1.31615 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 1.08310 0.00000 0.00000 -1.25024
|
|
49 10D-2 1.08310 0.00000 0.00000 -1.25024 0.00000
|
|
50 11D 0 0.00000 0.00000 -1.97387 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 -0.69116 0.00000 0.00000 0.99442
|
|
54 11D-2 -0.69116 0.00000 0.00000 0.99442 0.00000
|
|
51 52 53 54
|
|
(SGG)--V (PIG)--V (PIG)--V (SGU)--V
|
|
Eigenvalues -- 0.45817 0.49908 0.49908 0.80471
|
|
1 1 Na 1S -0.00414 0.00000 0.00000 -0.03669
|
|
2 2S -0.17022 0.00000 0.00000 -0.45573
|
|
3 3S -1.39950 0.00000 0.00000 -5.77591
|
|
4 4S 0.61846 0.00000 0.00000 -2.19305
|
|
5 5S 0.08687 0.00000 0.00000 1.74738
|
|
6 6PX 0.00000 0.01209 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.01209 0.00000
|
|
8 6PZ -0.03785 0.00000 0.00000 -0.06540
|
|
9 7PX 0.00000 -0.16074 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.16074 0.00000
|
|
11 7PZ -0.02712 0.00000 0.00000 6.06547
|
|
12 8PX 0.00000 1.27185 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 1.27185 0.00000
|
|
14 8PZ -1.10295 0.00000 0.00000 0.35469
|
|
15 9PX 0.00000 -0.36953 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.36953 0.00000
|
|
17 9PZ 0.16565 0.00000 0.00000 -0.32916
|
|
18 10D 0 -1.23007 0.00000 0.00000 -2.25638
|
|
19 10D+1 0.00000 1.69977 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 1.69977 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 1.80015 0.00000 0.00000 -0.42814
|
|
24 11D+1 0.00000 -1.55063 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -1.55063 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 2 Na 1S -0.00414 0.00000 0.00000 0.03669
|
|
29 2S -0.17022 0.00000 0.00000 0.45573
|
|
30 3S -1.39950 0.00000 0.00000 5.77591
|
|
31 4S 0.61846 0.00000 0.00000 2.19305
|
|
32 5S 0.08687 0.00000 0.00000 -1.74738
|
|
33 6PX 0.00000 -0.01209 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 -0.01209 0.00000
|
|
35 6PZ 0.03785 0.00000 0.00000 -0.06540
|
|
36 7PX 0.00000 0.16074 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.16074 0.00000
|
|
38 7PZ 0.02712 0.00000 0.00000 6.06547
|
|
39 8PX 0.00000 -1.27185 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 -1.27185 0.00000
|
|
41 8PZ 1.10295 0.00000 0.00000 0.35469
|
|
42 9PX 0.00000 0.36953 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.36953 0.00000
|
|
44 9PZ -0.16565 0.00000 0.00000 -0.32916
|
|
45 10D 0 -1.23007 0.00000 0.00000 2.25638
|
|
46 10D+1 0.00000 1.69977 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 1.69977 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 1.80015 0.00000 0.00000 0.42814
|
|
51 11D+1 0.00000 -1.55063 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 -1.55063 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 1.06603
|
|
2 2S -0.26791 1.08807
|
|
3 3S 0.00326 -0.03254 0.12971
|
|
4 4S 0.00992 -0.04813 0.07710 0.04721
|
|
5 5S -0.00262 0.00950 0.00355 0.00178 0.00027
|
|
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 0.00103 -0.00501 0.02020 -0.00618 0.00048
|
|
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 0.00025 0.00442 -0.02381 -0.01415 -0.00071
|
|
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 -0.00054 0.00149 0.00383 0.00208 0.00013
|
|
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 0.00042 -0.00093 -0.00440 -0.00256 -0.00015
|
|
18 10D 0 -0.00035 -0.00046 0.00745 0.00429 0.00022
|
|
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 -0.00069 0.00411 -0.01166 -0.00694 -0.00029
|
|
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 2 Na 1S 0.00076 -0.00397 0.01190 0.00473 0.00260
|
|
29 2S -0.00397 0.02200 -0.06073 -0.02794 -0.01045
|
|
30 3S 0.01190 -0.06073 0.12879 0.07797 0.00303
|
|
31 4S 0.00473 -0.02794 0.07797 0.04621 0.00214
|
|
32 5S 0.00260 -0.01045 0.00303 0.00214 -0.00010
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ -0.00068 0.00426 -0.00689 -0.01876 -0.00118
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00396 -0.01606 0.02352 0.01434 0.00049
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00052 0.00259 -0.00360 -0.00237 -0.00006
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00065 -0.00312 0.00429 0.00264 0.00007
|
|
45 10D 0 0.00105 -0.00423 0.00726 0.00453 0.00015
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00034 0.00314 -0.01163 -0.00702 -0.00031
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.99734
|
|
7 6PY 0.00000 0.99734
|
|
8 6PZ 0.00000 0.00000 0.99815
|
|
9 7PX 0.00952 0.00000 0.00000 0.00009
|
|
10 7PY 0.00000 0.00952 0.00000 0.00000 0.00009
|
|
11 7PZ 0.00000 0.00000 0.00348 0.00000 0.00000
|
|
12 8PX -0.00128 0.00000 0.00000 -0.00001 0.00000
|
|
13 8PY 0.00000 -0.00128 0.00000 0.00000 -0.00001
|
|
14 8PZ 0.00000 0.00000 0.00243 0.00000 0.00000
|
|
15 9PX 0.00071 0.00000 0.00000 0.00001 0.00000
|
|
16 9PY 0.00000 0.00071 0.00000 0.00000 0.00001
|
|
17 9PZ 0.00000 0.00000 0.00047 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00384 0.00000 0.00000
|
|
19 10D+1 0.00171 0.00000 0.00000 0.00002 0.00000
|
|
20 10D-1 0.00000 0.00171 0.00000 0.00000 0.00002
|
|
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 -0.00296 0.00000 0.00000
|
|
24 11D+1 -0.00241 0.00000 0.00000 -0.00002 0.00000
|
|
25 11D-1 0.00000 -0.00241 0.00000 0.00000 -0.00002
|
|
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 2 Na 1S 0.00000 0.00000 0.00068 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.00426 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00689 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.01876 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 0.00118 0.00000 0.00000
|
|
33 6PX -0.00037 0.00000 0.00000 -0.00042 0.00000
|
|
34 6PY 0.00000 -0.00037 0.00000 0.00000 -0.00042
|
|
35 6PZ 0.00000 0.00000 0.00085 0.00000 0.00000
|
|
36 7PX -0.00042 0.00000 0.00000 -0.00001 0.00000
|
|
37 7PY 0.00000 -0.00042 0.00000 0.00000 -0.00001
|
|
38 7PZ 0.00000 0.00000 -0.00234 0.00000 0.00000
|
|
39 8PX -0.00141 0.00000 0.00000 -0.00001 0.00000
|
|
40 8PY 0.00000 -0.00141 0.00000 0.00000 -0.00001
|
|
41 8PZ 0.00000 0.00000 0.00637 0.00000 0.00000
|
|
42 9PX 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00007 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.00064 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 -0.00302 0.00000 0.00000
|
|
46 10D+1 0.00131 0.00000 0.00000 0.00001 0.00000
|
|
47 10D-1 0.00000 0.00131 0.00000 0.00000 0.00001
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00114 0.00000 0.00000
|
|
51 11D+1 -0.00222 0.00000 0.00000 -0.00002 0.00000
|
|
52 11D-1 0.00000 -0.00222 0.00000 0.00000 -0.00002
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.00446
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00072 0.00000 0.00000 0.00017
|
|
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 0.00083 0.00000 0.00000 -0.00014 0.00000
|
|
18 10D 0 -0.00137 0.00000 0.00000 0.00025 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 0.00213 0.00000 0.00000 -0.00035 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 2 Na 1S -0.00396 0.00000 0.00000 0.00052 0.00000
|
|
29 2S 0.01606 0.00000 0.00000 -0.00259 0.00000
|
|
30 3S -0.02352 0.00000 0.00000 0.00360 0.00000
|
|
31 4S -0.01434 0.00000 0.00000 0.00237 0.00000
|
|
32 5S -0.00049 0.00000 0.00000 0.00006 0.00000
|
|
33 6PX 0.00000 -0.00141 0.00000 0.00000 0.00007
|
|
34 6PY 0.00000 0.00000 -0.00141 0.00000 0.00000
|
|
35 6PZ -0.00234 0.00000 0.00000 0.00637 0.00000
|
|
36 7PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
38 7PZ -0.00433 0.00000 0.00000 0.00069 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00069 0.00000 0.00000 -0.00007 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ -0.00078 0.00000 0.00000 0.00012 0.00000
|
|
45 10D 0 -0.00133 0.00000 0.00000 0.00018 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00214 0.00000 0.00000 -0.00032 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00016
|
|
18 10D 0 0.00000 -0.00026 0.00045
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00039 -0.00068 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.00000 -0.00065 0.00105 0.00000 0.00000
|
|
29 2S 0.00000 0.00312 -0.00423 0.00000 0.00000
|
|
30 3S 0.00000 -0.00429 0.00726 0.00000 0.00000
|
|
31 4S 0.00000 -0.00264 0.00453 0.00000 0.00000
|
|
32 5S 0.00000 -0.00007 0.00015 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.00131 0.00000
|
|
34 6PY 0.00007 0.00000 0.00000 0.00000 -0.00131
|
|
35 6PZ 0.00000 -0.00064 0.00302 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
38 7PZ 0.00000 -0.00078 0.00133 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00012 -0.00018 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 -0.00014 0.00024 0.00000 0.00000
|
|
45 10D 0 0.00000 -0.00024 0.00039 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00039 -0.00065 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 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 0.00106
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00001
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.00000 0.00000 -0.00034 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00314 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.01163 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.00702 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00031 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00222 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00222
|
|
35 6PZ 0.00000 0.00000 -0.00114 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
38 7PZ 0.00000 0.00000 -0.00214 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.00039 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 -0.00065 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00104 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 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 2 Na 1S 0.00000 0.00000 1.06603
|
|
29 2S 0.00000 0.00000 -0.26791 1.08807
|
|
30 3S 0.00000 0.00000 0.00326 -0.03254 0.12971
|
|
31 4S 0.00000 0.00000 0.00992 -0.04813 0.07710
|
|
32 5S 0.00000 0.00000 -0.00262 0.00950 0.00355
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 -0.00103 0.00501 -0.02020
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 -0.00025 -0.00442 0.02381
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00054 -0.00149 -0.00383
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.00042 0.00093 0.00440
|
|
45 10D 0 0.00000 0.00000 -0.00035 -0.00046 0.00745
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.00069 0.00411 -0.01166
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4S 0.04721
|
|
32 5S 0.00178 0.00027
|
|
33 6PX 0.00000 0.00000 0.99734
|
|
34 6PY 0.00000 0.00000 0.00000 0.99734
|
|
35 6PZ 0.00618 -0.00048 0.00000 0.00000 0.99815
|
|
36 7PX 0.00000 0.00000 0.00952 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00952 0.00000
|
|
38 7PZ 0.01415 0.00071 0.00000 0.00000 0.00348
|
|
39 8PX 0.00000 0.00000 -0.00128 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 -0.00128 0.00000
|
|
41 8PZ -0.00208 -0.00013 0.00000 0.00000 0.00243
|
|
42 9PX 0.00000 0.00000 0.00071 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00071 0.00000
|
|
44 9PZ 0.00256 0.00015 0.00000 0.00000 0.00047
|
|
45 10D 0 0.00429 0.00022 0.00000 0.00000 -0.00384
|
|
46 10D+1 0.00000 0.00000 -0.00171 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 -0.00171 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00694 -0.00029 0.00000 0.00000 0.00296
|
|
51 11D+1 0.00000 0.00000 0.00241 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00241 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PX 0.00009
|
|
37 7PY 0.00000 0.00009
|
|
38 7PZ 0.00000 0.00000 0.00446
|
|
39 8PX -0.00001 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 -0.00072 0.00000 0.00000
|
|
42 9PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00083 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00137 0.00000 0.00000
|
|
46 10D+1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.00213 0.00000 0.00000
|
|
51 11D+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8PZ 0.00017
|
|
42 9PX 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000
|
|
44 9PZ -0.00014 0.00000 0.00000 0.00016
|
|
45 10D 0 -0.00025 0.00000 0.00000 0.00026 0.00045
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00035 0.00000 0.00000 -0.00039 -0.00068
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 10D+1 0.00000
|
|
47 10D-1 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00106
|
|
51 11D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54
|
|
51 11D+1 0.00001
|
|
52 11D-1 0.00000 0.00001
|
|
53 11D+2 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 1.06603
|
|
2 2S -0.26791 1.08807
|
|
3 3S 0.00326 -0.03254 0.12971
|
|
4 4S 0.00992 -0.04813 0.07710 0.04721
|
|
5 5S -0.00262 0.00950 0.00355 0.00178 0.00027
|
|
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 0.00103 -0.00501 0.02020 -0.00618 0.00048
|
|
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 0.00025 0.00442 -0.02381 -0.01415 -0.00071
|
|
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 -0.00054 0.00149 0.00383 0.00208 0.00013
|
|
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 0.00042 -0.00093 -0.00440 -0.00256 -0.00015
|
|
18 10D 0 -0.00035 -0.00046 0.00745 0.00429 0.00022
|
|
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 -0.00069 0.00411 -0.01166 -0.00694 -0.00029
|
|
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 2 Na 1S 0.00076 -0.00397 0.01190 0.00473 0.00260
|
|
29 2S -0.00397 0.02200 -0.06073 -0.02794 -0.01045
|
|
30 3S 0.01190 -0.06073 0.12879 0.07797 0.00303
|
|
31 4S 0.00473 -0.02794 0.07797 0.04621 0.00214
|
|
32 5S 0.00260 -0.01045 0.00303 0.00214 -0.00010
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ -0.00068 0.00426 -0.00689 -0.01876 -0.00118
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00396 -0.01606 0.02352 0.01434 0.00049
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00052 0.00259 -0.00360 -0.00237 -0.00006
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00065 -0.00312 0.00429 0.00264 0.00007
|
|
45 10D 0 0.00105 -0.00423 0.00726 0.00453 0.00015
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00034 0.00314 -0.01163 -0.00702 -0.00031
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.99734
|
|
7 6PY 0.00000 0.99734
|
|
8 6PZ 0.00000 0.00000 0.99815
|
|
9 7PX 0.00952 0.00000 0.00000 0.00009
|
|
10 7PY 0.00000 0.00952 0.00000 0.00000 0.00009
|
|
11 7PZ 0.00000 0.00000 0.00348 0.00000 0.00000
|
|
12 8PX -0.00128 0.00000 0.00000 -0.00001 0.00000
|
|
13 8PY 0.00000 -0.00128 0.00000 0.00000 -0.00001
|
|
14 8PZ 0.00000 0.00000 0.00243 0.00000 0.00000
|
|
15 9PX 0.00071 0.00000 0.00000 0.00001 0.00000
|
|
16 9PY 0.00000 0.00071 0.00000 0.00000 0.00001
|
|
17 9PZ 0.00000 0.00000 0.00047 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00384 0.00000 0.00000
|
|
19 10D+1 0.00171 0.00000 0.00000 0.00002 0.00000
|
|
20 10D-1 0.00000 0.00171 0.00000 0.00000 0.00002
|
|
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 -0.00296 0.00000 0.00000
|
|
24 11D+1 -0.00241 0.00000 0.00000 -0.00002 0.00000
|
|
25 11D-1 0.00000 -0.00241 0.00000 0.00000 -0.00002
|
|
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 2 Na 1S 0.00000 0.00000 0.00068 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.00426 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00689 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.01876 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 0.00118 0.00000 0.00000
|
|
33 6PX -0.00037 0.00000 0.00000 -0.00042 0.00000
|
|
34 6PY 0.00000 -0.00037 0.00000 0.00000 -0.00042
|
|
35 6PZ 0.00000 0.00000 0.00085 0.00000 0.00000
|
|
36 7PX -0.00042 0.00000 0.00000 -0.00001 0.00000
|
|
37 7PY 0.00000 -0.00042 0.00000 0.00000 -0.00001
|
|
38 7PZ 0.00000 0.00000 -0.00234 0.00000 0.00000
|
|
39 8PX -0.00141 0.00000 0.00000 -0.00001 0.00000
|
|
40 8PY 0.00000 -0.00141 0.00000 0.00000 -0.00001
|
|
41 8PZ 0.00000 0.00000 0.00637 0.00000 0.00000
|
|
42 9PX 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00007 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.00064 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 -0.00302 0.00000 0.00000
|
|
46 10D+1 0.00131 0.00000 0.00000 0.00001 0.00000
|
|
47 10D-1 0.00000 0.00131 0.00000 0.00000 0.00001
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00114 0.00000 0.00000
|
|
51 11D+1 -0.00222 0.00000 0.00000 -0.00002 0.00000
|
|
52 11D-1 0.00000 -0.00222 0.00000 0.00000 -0.00002
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.00446
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00072 0.00000 0.00000 0.00017
|
|
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 0.00083 0.00000 0.00000 -0.00014 0.00000
|
|
18 10D 0 -0.00137 0.00000 0.00000 0.00025 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 0.00213 0.00000 0.00000 -0.00035 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 2 Na 1S -0.00396 0.00000 0.00000 0.00052 0.00000
|
|
29 2S 0.01606 0.00000 0.00000 -0.00259 0.00000
|
|
30 3S -0.02352 0.00000 0.00000 0.00360 0.00000
|
|
31 4S -0.01434 0.00000 0.00000 0.00237 0.00000
|
|
32 5S -0.00049 0.00000 0.00000 0.00006 0.00000
|
|
33 6PX 0.00000 -0.00141 0.00000 0.00000 0.00007
|
|
34 6PY 0.00000 0.00000 -0.00141 0.00000 0.00000
|
|
35 6PZ -0.00234 0.00000 0.00000 0.00637 0.00000
|
|
36 7PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
38 7PZ -0.00433 0.00000 0.00000 0.00069 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00069 0.00000 0.00000 -0.00007 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ -0.00078 0.00000 0.00000 0.00012 0.00000
|
|
45 10D 0 -0.00133 0.00000 0.00000 0.00018 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00214 0.00000 0.00000 -0.00032 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00016
|
|
18 10D 0 0.00000 -0.00026 0.00045
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00039 -0.00068 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.00000 -0.00065 0.00105 0.00000 0.00000
|
|
29 2S 0.00000 0.00312 -0.00423 0.00000 0.00000
|
|
30 3S 0.00000 -0.00429 0.00726 0.00000 0.00000
|
|
31 4S 0.00000 -0.00264 0.00453 0.00000 0.00000
|
|
32 5S 0.00000 -0.00007 0.00015 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.00131 0.00000
|
|
34 6PY 0.00007 0.00000 0.00000 0.00000 -0.00131
|
|
35 6PZ 0.00000 -0.00064 0.00302 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
38 7PZ 0.00000 -0.00078 0.00133 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00012 -0.00018 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 -0.00014 0.00024 0.00000 0.00000
|
|
45 10D 0 0.00000 -0.00024 0.00039 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00039 -0.00065 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 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 0.00106
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00001
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.00000 0.00000 -0.00034 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00314 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.01163 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.00702 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00031 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00222 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00222
|
|
35 6PZ 0.00000 0.00000 -0.00114 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
38 7PZ 0.00000 0.00000 -0.00214 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.00039 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 -0.00065 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00104 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 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 2 Na 1S 0.00000 0.00000 1.06603
|
|
29 2S 0.00000 0.00000 -0.26791 1.08807
|
|
30 3S 0.00000 0.00000 0.00326 -0.03254 0.12971
|
|
31 4S 0.00000 0.00000 0.00992 -0.04813 0.07710
|
|
32 5S 0.00000 0.00000 -0.00262 0.00950 0.00355
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 -0.00103 0.00501 -0.02020
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 -0.00025 -0.00442 0.02381
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00054 -0.00149 -0.00383
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.00042 0.00093 0.00440
|
|
45 10D 0 0.00000 0.00000 -0.00035 -0.00046 0.00745
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.00069 0.00411 -0.01166
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4S 0.04721
|
|
32 5S 0.00178 0.00027
|
|
33 6PX 0.00000 0.00000 0.99734
|
|
34 6PY 0.00000 0.00000 0.00000 0.99734
|
|
35 6PZ 0.00618 -0.00048 0.00000 0.00000 0.99815
|
|
36 7PX 0.00000 0.00000 0.00952 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00952 0.00000
|
|
38 7PZ 0.01415 0.00071 0.00000 0.00000 0.00348
|
|
39 8PX 0.00000 0.00000 -0.00128 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 -0.00128 0.00000
|
|
41 8PZ -0.00208 -0.00013 0.00000 0.00000 0.00243
|
|
42 9PX 0.00000 0.00000 0.00071 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00071 0.00000
|
|
44 9PZ 0.00256 0.00015 0.00000 0.00000 0.00047
|
|
45 10D 0 0.00429 0.00022 0.00000 0.00000 -0.00384
|
|
46 10D+1 0.00000 0.00000 -0.00171 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 -0.00171 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00694 -0.00029 0.00000 0.00000 0.00296
|
|
51 11D+1 0.00000 0.00000 0.00241 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00241 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PX 0.00009
|
|
37 7PY 0.00000 0.00009
|
|
38 7PZ 0.00000 0.00000 0.00446
|
|
39 8PX -0.00001 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 -0.00072 0.00000 0.00000
|
|
42 9PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00083 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00137 0.00000 0.00000
|
|
46 10D+1 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.00213 0.00000 0.00000
|
|
51 11D+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8PZ 0.00017
|
|
42 9PX 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000
|
|
44 9PZ -0.00014 0.00000 0.00000 0.00016
|
|
45 10D 0 -0.00025 0.00000 0.00000 0.00026 0.00045
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00035 0.00000 0.00000 -0.00039 -0.00068
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 10D+1 0.00000
|
|
47 10D-1 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00106
|
|
51 11D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54
|
|
51 11D+1 0.00001
|
|
52 11D-1 0.00000 0.00001
|
|
53 11D+2 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 2.13205
|
|
2 2S -0.13287 2.17614
|
|
3 3S 0.00002 -0.01085 0.25943
|
|
4 4S 0.00040 -0.01631 0.13533 0.09442
|
|
5 5S -0.00004 0.00139 0.00370 0.00281 0.00054
|
|
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 2 Na 1S 0.00000 0.00000 0.00016 0.00009 0.00003
|
|
29 2S 0.00000 0.00000 -0.00729 -0.00457 -0.00121
|
|
30 3S 0.00016 -0.00729 0.10881 0.08111 0.00256
|
|
31 4S 0.00009 -0.00457 0.08111 0.06355 0.00282
|
|
32 5S 0.00003 -0.00121 0.00256 0.00282 -0.00018
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 -0.00051 -0.00081 -0.00001
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00012 -0.00417 0.02363 0.01032 0.00011
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00002 0.00067 -0.00445 -0.00287 -0.00003
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00001 -0.00029 0.00272 0.00235 0.00006
|
|
45 10D 0 0.00004 -0.00128 0.00396 0.00093 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00002 0.00129 -0.01006 -0.00297 -0.00002
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.99468
|
|
7 6PY 0.00000 1.99468
|
|
8 6PZ 0.00000 0.00000 1.99629
|
|
9 7PX 0.00294 0.00000 0.00000 0.00018
|
|
10 7PY 0.00000 0.00294 0.00000 0.00000 0.00018
|
|
11 7PZ 0.00000 0.00000 0.00108 0.00000 0.00000
|
|
12 8PX -0.00011 0.00000 0.00000 -0.00002 0.00000
|
|
13 8PY 0.00000 -0.00011 0.00000 0.00000 -0.00002
|
|
14 8PZ 0.00000 0.00000 0.00022 0.00000 0.00000
|
|
15 9PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00001 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 2 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.00051 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.00081 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX -0.00002 0.00000 0.00000 -0.00001 0.00000
|
|
37 7PY 0.00000 -0.00002 0.00000 0.00000 -0.00001
|
|
38 7PZ 0.00000 0.00000 0.00031 0.00000 0.00000
|
|
39 8PX -0.00007 0.00000 0.00000 -0.00001 0.00000
|
|
40 8PY 0.00000 -0.00007 0.00000 0.00000 -0.00001
|
|
41 8PZ 0.00000 0.00000 -0.00009 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00057 0.00000 0.00000
|
|
46 10D+1 0.00012 0.00000 0.00000 0.00001 0.00000
|
|
47 10D-1 0.00000 0.00012 0.00000 0.00000 0.00001
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
51 11D+1 -0.00028 0.00000 0.00000 -0.00003 0.00000
|
|
52 11D-1 0.00000 -0.00028 0.00000 0.00000 -0.00003
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.00892
|
|
12 8PX 0.00000 0.00001
|
|
13 8PY 0.00000 0.00000 0.00001
|
|
14 8PZ -0.00097 0.00000 0.00000 0.00033
|
|
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 0.00039 0.00000 0.00000 -0.00018 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 2 Na 1S 0.00012 0.00000 0.00000 -0.00002 0.00000
|
|
29 2S -0.00417 0.00000 0.00000 0.00067 0.00000
|
|
30 3S 0.02363 0.00000 0.00000 -0.00445 0.00000
|
|
31 4S 0.01032 0.00000 0.00000 -0.00287 0.00000
|
|
32 5S 0.00011 0.00000 0.00000 -0.00003 0.00000
|
|
33 6PX 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
35 6PZ 0.00031 0.00000 0.00000 -0.00009 0.00000
|
|
36 7PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
38 7PZ 0.00336 0.00000 0.00000 -0.00001 0.00000
|
|
39 8PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
41 8PZ -0.00001 0.00000 0.00000 -0.00003 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ -0.00020 0.00000 0.00000 0.00009 0.00000
|
|
45 10D 0 0.00032 0.00000 0.00000 0.00003 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00033 0.00000 0.00000 -0.00015 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00031
|
|
18 10D 0 0.00000 0.00000 0.00090
|
|
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 -0.00107 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.00000 0.00001 0.00004 0.00000 0.00000
|
|
29 2S 0.00000 -0.00029 -0.00128 0.00000 0.00000
|
|
30 3S 0.00000 0.00272 0.00396 0.00000 0.00000
|
|
31 4S 0.00000 0.00235 0.00093 0.00000 0.00000
|
|
32 5S 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
35 6PZ 0.00000 -0.00001 0.00057 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
38 7PZ 0.00000 -0.00020 0.00032 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00009 0.00003 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 -0.00020 -0.00001 0.00000 0.00000
|
|
45 10D 0 0.00000 -0.00001 0.00002 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00006 0.00012 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 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 0.00212
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00002
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
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 2 Na 1S 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00129 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.01006 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.00297 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.00028 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00028
|
|
35 6PZ 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
38 7PZ 0.00000 0.00000 0.00033 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 -0.00015 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.00025 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 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 2 Na 1S 0.00000 0.00000 2.13205
|
|
29 2S 0.00000 0.00000 -0.13287 2.17614
|
|
30 3S 0.00000 0.00000 0.00002 -0.01085 0.25943
|
|
31 4S 0.00000 0.00000 0.00040 -0.01631 0.13533
|
|
32 5S 0.00000 0.00000 -0.00004 0.00139 0.00370
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4S 0.09442
|
|
32 5S 0.00281 0.00054
|
|
33 6PX 0.00000 0.00000 1.99468
|
|
34 6PY 0.00000 0.00000 0.00000 1.99468
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 1.99629
|
|
36 7PX 0.00000 0.00000 0.00294 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00294 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00108
|
|
39 8PX 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00022
|
|
42 9PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PX 0.00018
|
|
37 7PY 0.00000 0.00018
|
|
38 7PZ 0.00000 0.00000 0.00892
|
|
39 8PX -0.00002 0.00000 0.00000 0.00001
|
|
40 8PY 0.00000 -0.00002 0.00000 0.00000 0.00001
|
|
41 8PZ 0.00000 0.00000 -0.00097 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00039 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8PZ 0.00033
|
|
42 9PX 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000
|
|
44 9PZ -0.00018 0.00000 0.00000 0.00031
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00090
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00107
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 10D+1 0.00001
|
|
47 10D-1 0.00000 0.00001
|
|
48 10D+2 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00212
|
|
51 11D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54
|
|
51 11D+1 0.00002
|
|
52 11D-1 0.00000 0.00002
|
|
53 11D+2 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Na 1S 1.99998 0.99999 0.99999 0.00000
|
|
2 2S 2.00064 1.00032 1.00032 0.00000
|
|
3 3S 0.58827 0.29414 0.29414 0.00000
|
|
4 4S 0.36659 0.18330 0.18330 0.00000
|
|
5 5S 0.01253 0.00626 0.00626 0.00000
|
|
6 6PX 1.99728 0.99864 0.99864 0.00000
|
|
7 6PY 1.99728 0.99864 0.99864 0.00000
|
|
8 6PZ 1.99698 0.99849 0.99849 0.00000
|
|
9 7PX 0.00306 0.00153 0.00153 0.00000
|
|
10 7PY 0.00306 0.00153 0.00153 0.00000
|
|
11 7PZ 0.04354 0.02177 0.02177 0.00000
|
|
12 8PX -0.00020 -0.00010 -0.00010 0.00000
|
|
13 8PY -0.00020 -0.00010 -0.00010 0.00000
|
|
14 8PZ -0.00746 -0.00373 -0.00373 0.00000
|
|
15 9PX 0.00002 0.00001 0.00001 0.00000
|
|
16 9PY 0.00002 0.00001 0.00001 0.00000
|
|
17 9PZ 0.00511 0.00255 0.00255 0.00000
|
|
18 10D 0 0.00451 0.00225 0.00225 0.00000
|
|
19 10D+1 0.00013 0.00007 0.00007 0.00000
|
|
20 10D-1 0.00013 0.00007 0.00007 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 -0.01069 -0.00535 -0.00535 0.00000
|
|
24 11D+1 -0.00030 -0.00015 -0.00015 0.00000
|
|
25 11D-1 -0.00030 -0.00015 -0.00015 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 2 Na 1S 1.99998 0.99999 0.99999 0.00000
|
|
29 2S 2.00064 1.00032 1.00032 0.00000
|
|
30 3S 0.58827 0.29414 0.29414 0.00000
|
|
31 4S 0.36659 0.18330 0.18330 0.00000
|
|
32 5S 0.01253 0.00626 0.00626 0.00000
|
|
33 6PX 1.99728 0.99864 0.99864 0.00000
|
|
34 6PY 1.99728 0.99864 0.99864 0.00000
|
|
35 6PZ 1.99698 0.99849 0.99849 0.00000
|
|
36 7PX 0.00306 0.00153 0.00153 0.00000
|
|
37 7PY 0.00306 0.00153 0.00153 0.00000
|
|
38 7PZ 0.04354 0.02177 0.02177 0.00000
|
|
39 8PX -0.00020 -0.00010 -0.00010 0.00000
|
|
40 8PY -0.00020 -0.00010 -0.00010 0.00000
|
|
41 8PZ -0.00746 -0.00373 -0.00373 0.00000
|
|
42 9PX 0.00002 0.00001 0.00001 0.00000
|
|
43 9PY 0.00002 0.00001 0.00001 0.00000
|
|
44 9PZ 0.00511 0.00255 0.00255 0.00000
|
|
45 10D 0 0.00451 0.00225 0.00225 0.00000
|
|
46 10D+1 0.00013 0.00007 0.00007 0.00000
|
|
47 10D-1 0.00013 0.00007 0.00007 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.01069 -0.00535 -0.00535 0.00000
|
|
51 11D+1 -0.00030 -0.00015 -0.00015 0.00000
|
|
52 11D-1 -0.00030 -0.00015 -0.00015 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Na 10.638618 0.361382
|
|
2 Na 0.361382 10.638618
|
|
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>= 222.9140
|
|
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= -24.8829 YY= -24.8829 ZZ= -9.9255
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -4.9858 YY= -4.9858 ZZ= 9.9716
|
|
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= -125.5483 YYYY= -125.5483 ZZZZ= -255.2675 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -41.8494 XXZZ= -72.1661 YYZZ= -72.1661
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.123758730448D+01 E-N=-8.222822242240D+02 KE= 3.237472141537D+02
|
|
Symmetry AG KE= 1.385967290562D+02
|
|
Symmetry B1G KE= 9.040970298823D-37
|
|
Symmetry B2G KE= 1.178216628359D+01
|
|
Symmetry B3G KE= 1.178216628359D+01
|
|
Symmetry AU KE= 3.034381107999D-36
|
|
Symmetry B1U KE= 1.380401002533D+02
|
|
Symmetry B2U KE= 1.177302613848D+01
|
|
Symmetry B3U KE= 1.177302613848D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGU)--O -40.461871 56.272256
|
|
2 (SGG)--O -40.461870 56.272023
|
|
3 (SGG)--O -2.782778 6.842204
|
|
4 (SGU)--O -2.782644 6.847361
|
|
5 (SGG)--O -1.504546 5.872806
|
|
6 (PIU)--O -1.503041 5.886513
|
|
7 (PIU)--O -1.503041 5.886513
|
|
8 (PIG)--O -1.502702 5.891083
|
|
9 (PIG)--O -1.502702 5.891083
|
|
10 (SGU)--O -1.502309 5.900433
|
|
11 (SGG)--O -0.166847 0.311332
|
|
12 (SGU)--V 0.000823 0.086284
|
|
13 (SGG)--V 0.011557 0.023372
|
|
14 (PIU)--V 0.011969 0.022291
|
|
15 (PIU)--V 0.011969 0.022291
|
|
16 (SGU)--V 0.015096 0.061366
|
|
17 (PIG)--V 0.019134 0.020437
|
|
18 (PIG)--V 0.019134 0.020437
|
|
19 (SGG)--V 0.027586 0.044398
|
|
20 (PIU)--V 0.041588 0.090226
|
|
21 (PIU)--V 0.041588 0.090226
|
|
22 (SGU)--V 0.048463 0.105987
|
|
23 (SGG)--V 0.054262 0.105916
|
|
24 (PIG)--V 0.066532 0.085754
|
|
25 (PIG)--V 0.066532 0.085754
|
|
26 (SGU)--V 0.080670 0.163765
|
|
27 (DLTG)--V 0.127996 0.135824
|
|
28 (DLTG)--V 0.127996 0.135824
|
|
29 (SGG)--V 0.144182 0.275487
|
|
30 (PIU)--V 0.148384 0.229454
|
|
31 (PIU)--V 0.148384 0.229454
|
|
32 (SGG)--V 0.164127 0.436374
|
|
33 (DLTU)--V 0.166139 0.174934
|
|
34 (DLTU)--V 0.166139 0.174934
|
|
35 (PIG)--V 0.168636 0.256628
|
|
36 (PIG)--V 0.168636 0.256628
|
|
37 (PIU)--V 0.178120 0.335693
|
|
38 (PIU)--V 0.178120 0.335693
|
|
39 (SGU)--V 0.182373 0.237255
|
|
40 (SGU)--V 0.198152 0.371217
|
|
41 (PIG)--V 0.260156 0.469141
|
|
42 (PIG)--V 0.260156 0.469141
|
|
43 (SGG)--V 0.318848 0.484725
|
|
44 (PIU)--V 0.379672 0.455223
|
|
45 (PIU)--V 0.379672 0.455223
|
|
46 (DLTG)--V 0.381455 0.443779
|
|
47 (DLTG)--V 0.381455 0.443779
|
|
48 (SGU)--V 0.393089 0.610566
|
|
49 (DLTU)--V 0.429103 0.497379
|
|
50 (DLTU)--V 0.429103 0.497379
|
|
51 (SGG)--V 0.458169 0.581127
|
|
52 (PIG)--V 0.499085 0.578172
|
|
53 (PIG)--V 0.499085 0.578172
|
|
54 (SGU)--V 0.804709 1.030950
|
|
Total kinetic energy from orbitals= 3.237472141537D+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 Fri Apr 5 16:24:25 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Na2\LOOS\05-Apr-201
|
|
9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
|
|
\\G2\\0,1\Na\Na,1,3.0149584\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-
|
|
323.7042689\MP2=-323.7255125\MP3=-323.7305703\PUHF=-323.7042689\PMP2-0
|
|
=-323.7255125\MP4SDQ=-323.7327079\CCSD=-323.7342364\CCSD(T)=-323.73443
|
|
97\RMSD=4.225e-09\PG=D*H [C*(Na1.Na1)]\\@
|
|
|
|
|
|
In the race for quality, there is no finish line.
|
|
-- David T. Kearns
|
|
Job cpu time: 0 days 0 hours 2 minutes 7.2 seconds.
|
|
File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 16:24:25 2019.
|