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srDFT_G2/G09/Mixed_core/Molecules/vtz/Na2.out

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Mixed core
2019-04-01 12:09:35 +02:00
Entering Gaussian System, Link 0=g09
Input=Na2.inp
Output=Na2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193065.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193066.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 04:29:26 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Na
Na 1 R
Variables:
R 3.01496
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 23 23
AtmWgt= 22.9897697 22.9897697
NucSpn= 3 3
AtZEff= 0.0000000 0.0000000
NQMom= 10.4000000 10.4000000
NMagM= 2.2175200 2.2175200
AtZNuc= 11.0000000 11.0000000
Leave Link 101 at Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 11 0 0.000000 0.000000 0.000000
2 11 0 0.000000 0.000000 3.014958
---------------------------------------------------------------------
Stoichiometry Na2
Framework group D*H[C*(Na.Na)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 11 0 0.000000 0.000000 1.507479
2 11 0 0.000000 0.000000 -1.507479
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086
Leave Link 202 at Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 26 primitive shells out of 130 were deleted.
AO basis set (Overlap normalization):
Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 2.848722839022
0.4230000000D+06 0.1806633663D-04
0.6334000000D+05 0.1404653610D-03
0.1441000000D+05 0.7386234306D-03
0.4077000000D+04 0.3112606613D-02
0.1328000000D+04 0.1121093439D-01
0.4786000000D+03 0.3529193050D-01
0.1862000000D+03 0.9601527433D-01
0.7692000000D+02 0.2137976842D+00
0.3332000000D+02 0.3488089869D+00
0.1500000000D+02 0.3247361511D+00
0.6869000000D+01 0.1126787738D+00
0.2683000000D+01 0.6708051710D-02
Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 2.848722839022
0.1441000000D+05 0.1412362109D-05
0.1328000000D+04 -0.1329351083D-05
0.4786000000D+03 -0.2421566066D-03
0.1862000000D+03 -0.1498404072D-02
0.7692000000D+02 -0.9903755099D-02
0.3332000000D+02 -0.3757682336D-01
0.1500000000D+02 -0.1008063813D+00
0.6869000000D+01 -0.1978746630D-01
0.2683000000D+01 0.4137681560D+00
0.1109000000D+01 0.6841266772D+00
Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 2.848722839022
0.1328000000D+04 0.3268366361D-05
0.4786000000D+03 -0.8866438771D-05
0.7692000000D+02 -0.2997176206D-03
0.3332000000D+02 -0.5982616368D-03
0.1500000000D+02 -0.2569340336D-02
0.6869000000D+01 0.9374788683D-03
0.2683000000D+01 -0.1634511811D-02
0.1109000000D+01 -0.2472541237D-01
0.6015000000D-01 0.1007247249D+01
Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.848722839022
0.4540000000D+00 0.1000000000D+01
Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.848722839022
0.2382000000D-01 0.1000000000D+01
Atom Na1 Shell 6 P 7 bf 6 - 8 0.000000000000 0.000000000000 2.848722839022
0.2433000000D+03 0.2245300678D-02
0.5739000000D+02 0.1741063875D-01
0.1810000000D+02 0.7746117816D-01
0.6575000000D+01 0.2192470596D+00
0.2521000000D+01 0.3787666021D+00
0.9607000000D+00 0.3952199963D+00
0.3512000000D+00 0.1605649911D+00
Atom Na1 Shell 7 P 7 bf 9 - 11 0.000000000000 0.000000000000 2.848722839022
0.5739000000D+02 -0.1016218231D-03
0.1810000000D+02 -0.4568732466D-03
0.6575000000D+01 -0.4473652440D-02
0.2521000000D+01 -0.5107454228D-02
0.9607000000D+00 -0.3275057616D-01
0.3512000000D+00 -0.1846024484D-01
0.9827000000D-01 0.1019243986D+01
Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.848722839022
0.3734000000D-01 0.1000000000D+01
Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.848722839022
0.1500000000D-01 0.1000000000D+01
Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.848722839022
0.1367000000D+00 0.1000000000D+01
Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.848722839022
0.6360000000D-01 0.1000000000D+01
Atom Na1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 2.848722839022
0.1397000000D+00 0.1000000000D+01
Atom Na2 Shell 13 S 12 bf 35 - 35 0.000000000000 0.000000000000 -2.848722839022
0.4230000000D+06 0.1806633663D-04
0.6334000000D+05 0.1404653610D-03
0.1441000000D+05 0.7386234306D-03
0.4077000000D+04 0.3112606613D-02
0.1328000000D+04 0.1121093439D-01
0.4786000000D+03 0.3529193050D-01
0.1862000000D+03 0.9601527433D-01
0.7692000000D+02 0.2137976842D+00
0.3332000000D+02 0.3488089869D+00
0.1500000000D+02 0.3247361511D+00
0.6869000000D+01 0.1126787738D+00
0.2683000000D+01 0.6708051710D-02
Atom Na2 Shell 14 S 10 bf 36 - 36 0.000000000000 0.000000000000 -2.848722839022
0.1441000000D+05 0.1412362109D-05
0.1328000000D+04 -0.1329351083D-05
0.4786000000D+03 -0.2421566066D-03
0.1862000000D+03 -0.1498404072D-02
0.7692000000D+02 -0.9903755099D-02
0.3332000000D+02 -0.3757682336D-01
0.1500000000D+02 -0.1008063813D+00
0.6869000000D+01 -0.1978746630D-01
0.2683000000D+01 0.4137681560D+00
0.1109000000D+01 0.6841266772D+00
Atom Na2 Shell 15 S 9 bf 37 - 37 0.000000000000 0.000000000000 -2.848722839022
0.1328000000D+04 0.3268366361D-05
0.4786000000D+03 -0.8866438771D-05
0.7692000000D+02 -0.2997176206D-03
0.3332000000D+02 -0.5982616368D-03
0.1500000000D+02 -0.2569340336D-02
0.6869000000D+01 0.9374788683D-03
0.2683000000D+01 -0.1634511811D-02
0.1109000000D+01 -0.2472541237D-01
0.6015000000D-01 0.1007247249D+01
Atom Na2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -2.848722839022
0.4540000000D+00 0.1000000000D+01
Atom Na2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -2.848722839022
0.2382000000D-01 0.1000000000D+01
Atom Na2 Shell 18 P 7 bf 40 - 42 0.000000000000 0.000000000000 -2.848722839022
0.2433000000D+03 0.2245300678D-02
0.5739000000D+02 0.1741063875D-01
0.1810000000D+02 0.7746117816D-01
0.6575000000D+01 0.2192470596D+00
0.2521000000D+01 0.3787666021D+00
0.9607000000D+00 0.3952199963D+00
0.3512000000D+00 0.1605649911D+00
Atom Na2 Shell 19 P 7 bf 43 - 45 0.000000000000 0.000000000000 -2.848722839022
0.5739000000D+02 -0.1016218231D-03
0.1810000000D+02 -0.4568732466D-03
0.6575000000D+01 -0.4473652440D-02
0.2521000000D+01 -0.5107454228D-02
0.9607000000D+00 -0.3275057616D-01
0.3512000000D+00 -0.1846024484D-01
0.9827000000D-01 0.1019243986D+01
Atom Na2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -2.848722839022
0.3734000000D-01 0.1000000000D+01
Atom Na2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -2.848722839022
0.1500000000D-01 0.1000000000D+01
Atom Na2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -2.848722839022
0.1367000000D+00 0.1000000000D+01
Atom Na2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -2.848722839022
0.6360000000D-01 0.1000000000D+01
Atom Na2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -2.848722839022
0.1397000000D+00 0.1000000000D+01
There are 18 symmetry adapted cartesian basis functions of AG symmetry.
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
There are 9 symmetry adapted cartesian basis functions of B2G symmetry.
There are 9 symmetry adapted cartesian basis functions of B3G symmetry.
There are 3 symmetry adapted cartesian basis functions of AU symmetry.
There are 18 symmetry adapted cartesian basis functions of B1U symmetry.
There are 9 symmetry adapted cartesian basis functions of B2U symmetry.
There are 9 symmetry adapted cartesian basis functions of B3U symmetry.
There are 15 symmetry adapted basis functions of AG symmetry.
There are 3 symmetry adapted basis functions of B1G symmetry.
There are 8 symmetry adapted basis functions of B2G symmetry.
There are 8 symmetry adapted basis functions of B3G symmetry.
There are 3 symmetry adapted basis functions of AU symmetry.
There are 15 symmetry adapted basis functions of B1U symmetry.
There are 8 symmetry adapted basis functions of B2U symmetry.
There are 8 symmetry adapted basis functions of B3U symmetry.
68 basis functions, 206 primitive gaussians, 78 cartesian basis functions
11 alpha electrons 11 beta electrons
nuclear repulsion energy 21.2375873045 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 68 RedAO= T EigKep= 1.69D-03 NBF= 15 3 8 8 3 15 8 8
NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8
Leave Link 302 at Wed Mar 27 04:29:27 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 04:29:27 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -323.319947723979
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU)
(PIG) (PIG) (SGG)
Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG)
(PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG)
(PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
(PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU)
(PIU) (DLTG) (DLTG) (SGG) (PHIU) (PHIU) (DLTU)
(DLTU) (DLTG) (DLTG) (PHIG) (PHIG) (PIG) (PIG)
(SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG)
(SGU) (SGG) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Wed Mar 27 04:29:27 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4819144.
IVT= 38098 IEndB= 38098 NGot= 33554432 MDV= 32790873
LenX= 32790873 LenY= 32784348
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -323.686703236245
DIIS: error= 5.44D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -323.686703236245 IErMin= 1 ErrMin= 5.44D-02
ErrMax= 5.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-02 BMatP= 6.74D-02
IDIUse=3 WtCom= 4.56D-01 WtEn= 5.44D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.183 Goal= None Shift= 0.000
GapD= 0.183 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=5.21D-03 MaxDP=7.56D-02 OVMax= 6.96D-02
Cycle 2 Pass 1 IDiag 1:
E= -323.700034018761 Delta-E= -0.013330782517 Rises=F Damp=T
DIIS: error= 2.70D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -323.700034018761 IErMin= 2 ErrMin= 2.70D-02
ErrMax= 2.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-02 BMatP= 6.74D-02
IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-01
Coeff-Com: -0.988D+00 0.199D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.721D+00 0.172D+01
Gap= 0.168 Goal= None Shift= 0.000
RMSDP=2.86D-03 MaxDP=4.93D-02 DE=-1.33D-02 OVMax= 2.33D-02
Cycle 3 Pass 1 IDiag 1:
E= -323.714434246658 Delta-E= -0.014400227897 Rises=F Damp=F
DIIS: error= 1.25D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -323.714434246658 IErMin= 3 ErrMin= 1.25D-03
ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 1.68D-02
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02
Coeff-Com: 0.334D+00-0.677D+00 0.134D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.330D+00-0.669D+00 0.134D+01
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=5.30D-04 MaxDP=1.36D-02 DE=-1.44D-02 OVMax= 1.44D-02
Cycle 4 Pass 1 IDiag 1:
E= -323.714554321247 Delta-E= -0.000120074589 Rises=F Damp=F
DIIS: error= 1.89D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -323.714554321247 IErMin= 4 ErrMin= 1.89D-04
ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-07 BMatP= 1.71D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03
Coeff-Com: -0.882D-01 0.180D+00-0.463D+00 0.137D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.880D-01 0.179D+00-0.462D+00 0.137D+01
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=1.48D-04 MaxDP=3.79D-03 DE=-1.20D-04 OVMax= 3.56D-03
Cycle 5 Pass 1 IDiag 1:
E= -323.714559793710 Delta-E= -0.000005472463 Rises=F Damp=F
DIIS: error= 1.59D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -323.714559793710 IErMin= 5 ErrMin= 1.59D-05
ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-09 BMatP= 6.67D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.798D-02-0.163D-01 0.440D-01-0.181D+00 0.115D+01
Coeff: 0.798D-02-0.163D-01 0.440D-01-0.181D+00 0.115D+01
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=1.33D-05 MaxDP=3.38D-04 DE=-5.47D-06 OVMax= 3.48D-04
Cycle 6 Pass 1 IDiag 1:
E= -323.714559858896 Delta-E= -0.000000065186 Rises=F Damp=F
DIIS: error= 5.33D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -323.714559858896 IErMin= 6 ErrMin= 5.33D-06
ErrMax= 5.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-10 BMatP= 6.52D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.261D-02 0.532D-02-0.167D-01 0.826D-01-0.657D+00 0.159D+01
Coeff: -0.261D-02 0.532D-02-0.167D-01 0.826D-01-0.657D+00 0.159D+01
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=3.19D-06 MaxDP=6.85D-05 DE=-6.52D-08 OVMax= 1.36D-04
Cycle 7 Pass 1 IDiag 1:
E= -323.714559865001 Delta-E= -0.000000006105 Rises=F Damp=F
DIIS: error= 6.51D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -323.714559865001 IErMin= 7 ErrMin= 6.51D-07
ErrMax= 6.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-12 BMatP= 6.09D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.535D-03-0.109D-02 0.345D-02-0.186D-01 0.159D+00-0.441D+00
Coeff-Com: 0.130D+01
Coeff: 0.535D-03-0.109D-02 0.345D-02-0.186D-01 0.159D+00-0.441D+00
Coeff: 0.130D+01
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=2.41D-07 MaxDP=3.27D-06 DE=-6.11D-09 OVMax= 1.43D-05
Cycle 8 Pass 1 IDiag 1:
E= -323.714559865069 Delta-E= -0.000000000068 Rises=F Damp=F
DIIS: error= 8.23D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -323.714559865069 IErMin= 8 ErrMin= 8.23D-08
ErrMax= 8.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-13 BMatP= 6.52D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.125D-03 0.254D-03-0.781D-03 0.428D-02-0.367D-01 0.105D+00
Coeff-Com: -0.378D+00 0.131D+01
Coeff: -0.125D-03 0.254D-03-0.781D-03 0.428D-02-0.367D-01 0.105D+00
Coeff: -0.378D+00 0.131D+01
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=5.62D-08 MaxDP=9.63D-07 DE=-6.78D-11 OVMax= 1.98D-06
Cycle 9 Pass 1 IDiag 1:
E= -323.714559865071 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 1.20D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -323.714559865071 IErMin= 9 ErrMin= 1.20D-08
ErrMax= 1.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-15 BMatP= 1.24D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.900D-05-0.182D-04 0.504D-04-0.273D-03 0.220D-02-0.729D-02
Coeff-Com: 0.333D-01-0.266D+00 0.124D+01
Coeff: 0.900D-05-0.182D-04 0.504D-04-0.273D-03 0.220D-02-0.729D-02
Coeff: 0.333D-01-0.266D+00 0.124D+01
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=8.72D-09 MaxDP=1.23D-07 DE=-1.88D-12 OVMax= 3.75D-07
SCF Done: E(ROHF) = -323.714559865 A.U. after 9 cycles
NFock= 9 Conv=0.87D-08 -V/T= 1.9999
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 3.237493536632D+02 PE=-8.222639737682D+02 EE= 1.535624729354D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 04:29:28 2019, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 2.40D-04
Largest core mixing into a valence orbital is 7.64D-05
Largest valence mixing into a core orbital is 2.40D-04
Largest core mixing into a valence orbital is 7.64D-05
Range of M.O.s used for correlation: 11 68
NBasis= 68 NAE= 11 NBE= 11 NFC= 10 NFV= 0
NROrb= 58 NOA= 1 NOB= 1 NVA= 57 NVB= 57
**** Warning!!: The largest alpha MO coefficient is 0.10678292D+02
**** Warning!!: The largest beta MO coefficient is 0.10678292D+02
Singles contribution to E2= -0.7931378970D-16
Leave Link 801 at Wed Mar 27 04:29:29 2019, MaxMem= 33554432 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 1 LenV= 33203205
LASXX= 12354 LTotXX= 12354 LenRXX= 25626
LTotAB= 13272 MaxLAS= 100514 LenRXY= 0
NonZer= 37980 LenScr= 720896 LnRSAI= 100514
LnScr1= 720896 LExtra= 0 Total= 1567932
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 1.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 1 LenV= 33203205
LASXX= 12354 LTotXX= 12354 LenRXX= 25124
LTotAB= 12770 MaxLAS= 100514 LenRXY= 0
NonZer= 37478 LenScr= 720896 LnRSAI= 100514
LnScr1= 720896 LExtra= 0 Total= 1567430
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 1.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.3369074483D-01 E2= -0.1919754986D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1016705830D+01
E2 = -0.1919754986D-01 EUMP2 = -0.32373375741493D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.32371455987D+03 E(PMP2)= -0.32373375741D+03
Leave Link 804 at Wed Mar 27 04:29:30 2019, MaxMem= 33554432 cpu: 1.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 10 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4702969.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
MP4(R+Q)= 0.50222199D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 7.3339030D-03 conv= 1.00D-05.
RLE energy= -0.0185718504
E3= -0.43754401D-02 EROMP3= -0.32373813286D+03
E4(SDQ)= -0.20177330D-02 ROMP4(SDQ)= -0.32374015059D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.18550770E-01 E(Corr)= -323.73311064
NORM(A)= 0.10155029D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.9357758D-02 conv= 1.00D-05.
RLE energy= -0.0188456321
DE(Corr)= -0.22783481E-01 E(CORR)= -323.73734335 Delta=-4.23D-03
NORM(A)= 0.10160976D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.7210389D-02 conv= 1.00D-05.
RLE energy= -0.0207528185
DE(Corr)= -0.22932127E-01 E(CORR)= -323.73749199 Delta=-1.49D-04
NORM(A)= 0.10207568D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.2835795D-02 conv= 1.00D-05.
RLE energy= -0.0746611342
DE(Corr)= -0.23897312E-01 E(CORR)= -323.73845718 Delta=-9.65D-04
NORM(A)= 0.14823595D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.7852453D-01 conv= 1.00D-05.
RLE energy= -0.0335219913
DE(Corr)= -0.45834287E-01 E(CORR)= -323.76039415 Delta=-2.19D-02
NORM(A)= 0.10775298D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.3118759D-02 conv= 1.00D-05.
RLE energy= -0.0264894888
DE(Corr)= -0.30378851E-01 E(CORR)= -323.74493872 Delta= 1.55D-02
NORM(A)= 0.10411836D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.1001472D-03 conv= 1.00D-05.
RLE energy= -0.0270692100
DE(Corr)= -0.26907159E-01 E(CORR)= -323.74146702 Delta= 3.47D-03
NORM(A)= 0.10438538D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.0950893D-03 conv= 1.00D-05.
RLE energy= -0.0273356396
DE(Corr)= -0.27185671E-01 E(CORR)= -323.74174554 Delta=-2.79D-04
NORM(A)= 0.10451519D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.2584472D-04 conv= 1.00D-05.
RLE energy= -0.0273232690
DE(Corr)= -0.27311476E-01 E(CORR)= -323.74187134 Delta=-1.26D-04
NORM(A)= 0.10450951D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.0605207D-04 conv= 1.00D-05.
RLE energy= -0.0272886269
DE(Corr)= -0.27304927E-01 E(CORR)= -323.74186479 Delta= 6.55D-06
NORM(A)= 0.10449323D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.9217319D-05 conv= 1.00D-05.
RLE energy= -0.0272891309
DE(Corr)= -0.27288845E-01 E(CORR)= -323.74184871 Delta= 1.61D-05
NORM(A)= 0.10449349D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.8529189D-06 conv= 1.00D-05.
RLE energy= -0.0272889777
DE(Corr)= -0.27289015E-01 E(CORR)= -323.74184888 Delta=-1.70D-07
NORM(A)= 0.10449343D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.4860663D-06 conv= 1.00D-05.
RLE energy= -0.0272889944
DE(Corr)= -0.27288989E-01 E(CORR)= -323.74184885 Delta= 2.62D-08
NORM(A)= 0.10449344D+01
CI/CC converged in 13 iterations to DelEn= 2.62D-08 Conv= 1.00D-07 ErrA1= 2.49D-06 Conv= 1.00D-05
Largest amplitude= 9.84D-02
Time for triples= 0.00 seconds.
T4(CCSD)= 0.00000000D+00
T5(CCSD)= 0.00000000D+00
CCSD(T)= -0.32374184885D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 04:29:39 2019, MaxMem= 33554432 cpu: 2.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG) (SGU) (SGG)
Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU)
(PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG)
(SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
(SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU)
(PIU) (DLTG) (DLTG) (PHIU) (PHIU) (DLTG) (DLTG)
(SGG) (DLTU) (DLTU) (PHIG) (PHIG) (PIG) (PIG)
(SGG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG)
(SGU) (SGG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -40.46425 -40.46425 -2.78437 -2.78422 -1.50664
Alpha occ. eigenvalues -- -1.50505 -1.50505 -1.50471 -1.50471 -1.50440
Alpha occ. eigenvalues -- -0.16720
Alpha virt. eigenvalues -- 0.00269 0.02183 0.02183 0.03170 0.04094
Alpha virt. eigenvalues -- 0.04094 0.04991 0.08611 0.08611 0.08991
Alpha virt. eigenvalues -- 0.11695 0.12245 0.12245 0.12249 0.16780
Alpha virt. eigenvalues -- 0.16780 0.18886 0.19682 0.19682 0.21661
Alpha virt. eigenvalues -- 0.21661 0.26387 0.27733 0.27733 0.29679
Alpha virt. eigenvalues -- 0.30730 0.32146 0.32146 0.35319 0.35319
Alpha virt. eigenvalues -- 0.47921 0.50397 0.50397 0.51824 0.51824
Alpha virt. eigenvalues -- 0.55231 0.55231 0.55725 0.55725 0.56122
Alpha virt. eigenvalues -- 0.56305 0.56305 0.61475 0.61475 0.62541
Alpha virt. eigenvalues -- 0.62541 0.66217 0.68021 0.68857 0.68857
Alpha virt. eigenvalues -- 0.72737 0.72737 0.89190 0.89190 1.00162
Alpha virt. eigenvalues -- 1.84565 2.25719
Molecular Orbital Coefficients:
1 2 3 4 5
(SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O
Eigenvalues -- -40.46425 -40.46425 -2.78437 -2.78422 -1.50664
1 1 Na 1S 0.70693 0.70693 -0.17353 -0.17356 0.00100
2 2S 0.00062 0.00062 0.58024 0.58020 -0.00481
3 3S 0.00003 -0.00001 0.00224 0.00098 0.00055
4 4S 0.00014 0.00014 0.17334 0.17383 0.00141
5 5S 0.00000 0.00000 -0.00057 -0.00006 -0.00056
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00003 0.00003 0.00409 0.00412 0.70570
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ -0.00004 -0.00001 0.00061 0.00274 0.00322
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -0.00078 -0.00145 0.00072
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00032 0.00035 -0.00010
18 10D 0 0.00001 0.00000 0.00011 -0.00132 0.00083
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00001 0.00000 0.00033 0.00012 -0.00088
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00001 0.00000 -0.00023 0.00059 -0.00002
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Na 1S -0.70693 0.70693 -0.17353 0.17356 0.00100
36 2S -0.00062 0.00062 0.58024 -0.58020 -0.00481
37 3S -0.00003 -0.00001 0.00224 -0.00098 0.00055
38 4S -0.00014 0.00014 0.17334 -0.17383 0.00141
39 5S 0.00000 0.00000 -0.00057 0.00006 -0.00056
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00003 -0.00003 -0.00409 0.00412 -0.70570
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ -0.00004 0.00001 -0.00061 0.00274 -0.00322
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00078 -0.00145 -0.00072
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 -0.00032 0.00035 0.00010
52 10D 0 -0.00001 0.00000 0.00011 0.00132 0.00083
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 -0.00001 0.00000 0.00033 -0.00012 -0.00088
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 -0.00001 0.00000 0.00023 0.00059 0.00002
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O
Eigenvalues -- -1.50505 -1.50505 -1.50471 -1.50471 -1.50440
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00143
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00571
3 3S 0.00000 0.00000 0.00000 0.00000 0.01560
4 4S 0.00000 0.00000 0.00000 0.00000 -0.00091
5 5S 0.00000 0.00000 0.00000 0.00000 -0.00177
6 6PX 0.00000 0.70646 0.70680 0.00000 0.00000
7 6PY 0.70646 0.00000 0.00000 0.70680 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.70731
9 7PX 0.00000 0.00207 0.00094 0.00000 0.00000
10 7PY 0.00207 0.00000 0.00000 0.00094 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00761
12 8PX 0.00000 0.00109 0.00171 0.00000 0.00000
13 8PY 0.00109 0.00000 0.00000 0.00171 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00245
15 9PX 0.00000 -0.00034 -0.00069 0.00000 0.00000
16 9PY -0.00034 0.00000 0.00000 -0.00069 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00067
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25 11D-1 -0.00091 0.00000 0.00000 -0.00084 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.00181
29 12F+1 0.00000 0.00036 -0.00089 0.00000 0.00000
30 12F-1 0.00036 0.00000 0.00000 -0.00089 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.00143
36 2S 0.00000 0.00000 0.00000 0.00000 0.00571
37 3S 0.00000 0.00000 0.00000 0.00000 -0.01560
38 4S 0.00000 0.00000 0.00000 0.00000 0.00091
39 5S 0.00000 0.00000 0.00000 0.00000 0.00177
40 6PX 0.00000 0.70646 -0.70680 0.00000 0.00000
41 6PY 0.70646 0.00000 0.00000 -0.70680 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.70731
43 7PX 0.00000 0.00207 -0.00094 0.00000 0.00000
44 7PY 0.00207 0.00000 0.00000 -0.00094 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00761
46 8PX 0.00000 0.00109 -0.00171 0.00000 0.00000
47 8PY 0.00109 0.00000 0.00000 -0.00171 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00245
49 9PX 0.00000 -0.00034 0.00069 0.00000 0.00000
50 9PY -0.00034 0.00000 0.00000 0.00069 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00067
52 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00572
53 10D+1 0.00000 -0.00109 0.00243 0.00000 0.00000
54 10D-1 -0.00109 0.00000 0.00000 0.00243 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00139
58 11D+1 0.00000 0.00091 -0.00084 0.00000 0.00000
59 11D-1 0.00091 0.00000 0.00000 -0.00084 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 -0.00181
63 12F+1 0.00000 0.00036 0.00089 0.00000 0.00000
64 12F-1 0.00036 0.00000 0.00000 0.00089 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(SGG)--O (SGU)--V (PIU)--V (PIU)--V (SGG)--V
Eigenvalues -- -0.16720 0.00269 0.02183 0.02183 0.03170
1 1 Na 1S 0.02641 0.01374 0.00000 0.00000 -0.00510
2 2S -0.10971 -0.05509 0.00000 0.00000 0.00779
3 3S 0.31682 0.19069 0.00000 0.00000 -0.36556
4 4S -0.11184 -0.06190 0.00000 0.00000 0.02072
5 5S 0.27679 -0.45685 0.00000 0.00000 0.74680
6 6PX 0.00000 0.00000 0.00000 -0.03954 0.00000
7 6PY 0.00000 0.00000 -0.03954 0.00000 0.00000
8 6PZ 0.03571 -0.03211 0.00000 0.00000 -0.03232
9 7PX 0.00000 0.00000 0.00000 0.09412 0.00000
10 7PY 0.00000 0.00000 0.09412 0.00000 0.00000
11 7PZ -0.03495 0.04928 0.00000 0.00000 0.13522
12 8PX 0.00000 0.00000 0.00000 -0.09784 0.00000
13 8PY 0.00000 0.00000 -0.09784 0.00000 0.00000
14 8PZ -0.04840 0.16505 0.00000 0.00000 -0.26255
15 9PX 0.00000 0.00000 0.00000 0.56813 0.00000
16 9PY 0.00000 0.00000 0.56813 0.00000 0.00000
17 9PZ -0.00148 0.59419 0.00000 0.00000 1.24450
18 10D 0 0.00753 0.00558 0.00000 0.00000 -0.00560
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20 10D-1 0.00000 0.00000 -0.00523 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00634 -0.02679 0.00000 0.00000 0.07004
24 11D+1 0.00000 0.00000 0.00000 0.00334 0.00000
25 11D-1 0.00000 0.00000 0.00334 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00234 0.00048 0.00000 0.00000 -0.02109
29 12F+1 0.00000 0.00000 0.00000 0.00033 0.00000
30 12F-1 0.00000 0.00000 0.00033 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Na 1S 0.02641 -0.01374 0.00000 0.00000 -0.00510
36 2S -0.10971 0.05509 0.00000 0.00000 0.00779
37 3S 0.31682 -0.19069 0.00000 0.00000 -0.36556
38 4S -0.11184 0.06190 0.00000 0.00000 0.02072
39 5S 0.27679 0.45685 0.00000 0.00000 0.74680
40 6PX 0.00000 0.00000 0.00000 -0.03954 0.00000
41 6PY 0.00000 0.00000 -0.03954 0.00000 0.00000
42 6PZ -0.03571 -0.03211 0.00000 0.00000 0.03232
43 7PX 0.00000 0.00000 0.00000 0.09412 0.00000
44 7PY 0.00000 0.00000 0.09412 0.00000 0.00000
45 7PZ 0.03495 0.04928 0.00000 0.00000 -0.13522
46 8PX 0.00000 0.00000 0.00000 -0.09784 0.00000
47 8PY 0.00000 0.00000 -0.09784 0.00000 0.00000
48 8PZ 0.04840 0.16505 0.00000 0.00000 0.26255
49 9PX 0.00000 0.00000 0.00000 0.56813 0.00000
50 9PY 0.00000 0.00000 0.56813 0.00000 0.00000
51 9PZ 0.00148 0.59419 0.00000 0.00000 -1.24450
52 10D 0 0.00753 -0.00558 0.00000 0.00000 -0.00560
53 10D+1 0.00000 0.00000 0.00000 0.00523 0.00000
54 10D-1 0.00000 0.00000 0.00523 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00634 0.02679 0.00000 0.00000 0.07004
58 11D+1 0.00000 0.00000 0.00000 -0.00334 0.00000
59 11D-1 0.00000 0.00000 -0.00334 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00234 0.00048 0.00000 0.00000 0.02109
63 12F+1 0.00000 0.00000 0.00000 0.00033 0.00000
64 12F-1 0.00000 0.00000 0.00033 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V
Eigenvalues -- 0.04094 0.04094 0.04991 0.08611 0.08611
1 1 Na 1S 0.00000 0.00000 0.01270 0.00000 0.00000
2 2S 0.00000 0.00000 -0.06142 0.00000 0.00000
3 3S 0.00000 0.00000 -0.01408 0.00000 0.00000
4 4S 0.00000 0.00000 -0.05644 0.00000 0.00000
5 5S 0.00000 0.00000 4.96834 0.00000 0.00000
6 6PX -0.01701 0.00000 0.00000 0.00000 -0.06902
7 6PY 0.00000 -0.01701 0.00000 -0.06902 0.00000
8 6PZ 0.00000 0.00000 -0.02797 0.00000 0.00000
9 7PX 0.08424 0.00000 0.00000 0.00000 -0.09627
10 7PY 0.00000 0.08424 0.00000 -0.09627 0.00000
11 7PZ 0.00000 0.00000 -0.04873 0.00000 0.00000
12 8PX -0.43848 0.00000 0.00000 0.00000 1.06808
13 8PY 0.00000 -0.43848 0.00000 1.06808 0.00000
14 8PZ 0.00000 0.00000 -0.72609 0.00000 0.00000
15 9PX 1.83741 0.00000 0.00000 0.00000 -0.75293
16 9PY 0.00000 1.83741 0.00000 -0.75293 0.00000
17 9PZ 0.00000 0.00000 -1.68048 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.04844 0.00000 0.00000
19 10D+1 0.00435 0.00000 0.00000 0.00000 -0.01701
20 10D-1 0.00000 0.00435 0.00000 -0.01701 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.26451 0.00000 0.00000
24 11D+1 0.07719 0.00000 0.00000 0.00000 0.04129
25 11D-1 0.00000 0.07719 0.00000 0.04129 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 -0.00690 0.00000 0.00000
29 12F+1 -0.01451 0.00000 0.00000 0.00000 0.00432
30 12F-1 0.00000 -0.01451 0.00000 0.00432 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Na 1S 0.00000 0.00000 -0.01270 0.00000 0.00000
36 2S 0.00000 0.00000 0.06142 0.00000 0.00000
37 3S 0.00000 0.00000 0.01408 0.00000 0.00000
38 4S 0.00000 0.00000 0.05644 0.00000 0.00000
39 5S 0.00000 0.00000 -4.96834 0.00000 0.00000
40 6PX 0.01701 0.00000 0.00000 0.00000 -0.06902
41 6PY 0.00000 0.01701 0.00000 -0.06902 0.00000
42 6PZ 0.00000 0.00000 -0.02797 0.00000 0.00000
43 7PX -0.08424 0.00000 0.00000 0.00000 -0.09627
44 7PY 0.00000 -0.08424 0.00000 -0.09627 0.00000
45 7PZ 0.00000 0.00000 -0.04873 0.00000 0.00000
46 8PX 0.43848 0.00000 0.00000 0.00000 1.06808
47 8PY 0.00000 0.43848 0.00000 1.06808 0.00000
48 8PZ 0.00000 0.00000 -0.72609 0.00000 0.00000
49 9PX -1.83741 0.00000 0.00000 0.00000 -0.75293
50 9PY 0.00000 -1.83741 0.00000 -0.75293 0.00000
51 9PZ 0.00000 0.00000 -1.68048 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.04844 0.00000 0.00000
53 10D+1 0.00435 0.00000 0.00000 0.00000 0.01701
54 10D-1 0.00000 0.00435 0.00000 0.01701 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 -0.26451 0.00000 0.00000
58 11D+1 0.07719 0.00000 0.00000 0.00000 -0.04129
59 11D-1 0.00000 0.07719 0.00000 -0.04129 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 -0.00690 0.00000 0.00000
63 12F+1 0.01451 0.00000 0.00000 0.00000 0.00432
64 12F-1 0.00000 0.01451 0.00000 0.00432 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(SGG)--V (SGU)--V (PIG)--V (PIG)--V (SGG)--V
Eigenvalues -- 0.08991 0.11695 0.12245 0.12245 0.12249
1 1 Na 1S 0.01482 -0.00184 0.00000 0.00000 0.02444
2 2S -0.03758 0.03829 0.00000 0.00000 -0.03741
3 3S 0.65341 0.56175 0.00000 0.00000 1.63191
4 4S -0.07650 -0.00156 0.00000 0.00000 -0.11828
5 5S -0.43318 10.67829 0.00000 0.00000 -1.23498
6 6PX 0.00000 0.00000 0.00000 -0.06263 0.00000
7 6PY 0.00000 0.00000 -0.06263 0.00000 0.00000
8 6PZ 0.06825 0.02379 0.00000 0.00000 -0.05452
9 7PX 0.00000 0.00000 0.00000 -0.13942 0.00000
10 7PY 0.00000 0.00000 -0.13942 0.00000 0.00000
11 7PZ 0.03900 -0.08113 0.00000 0.00000 -0.19304
12 8PX 0.00000 0.00000 0.00000 1.73679 0.00000
13 8PY 0.00000 0.00000 1.73679 0.00000 0.00000
14 8PZ -0.81389 -5.53679 0.00000 0.00000 1.08671
15 9PX 0.00000 0.00000 0.00000 -1.49697 0.00000
16 9PY 0.00000 0.00000 -1.49697 0.00000 0.00000
17 9PZ 1.14340 -0.97464 0.00000 0.00000 -0.59887
18 10D 0 0.04719 -0.09755 0.00000 0.00000 0.05124
19 10D+1 0.00000 0.00000 0.00000 0.00452 0.00000
20 10D-1 0.00000 0.00000 0.00452 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.13979 0.87199 0.00000 0.00000 -0.16889
24 11D+1 0.00000 0.00000 0.00000 -0.01758 0.00000
25 11D-1 0.00000 0.00000 -0.01758 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00677 -0.04574 0.00000 0.00000 0.07713
29 12F+1 0.00000 0.00000 0.00000 0.03016 0.00000
30 12F-1 0.00000 0.00000 0.03016 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Na 1S 0.01482 0.00184 0.00000 0.00000 0.02444
36 2S -0.03758 -0.03829 0.00000 0.00000 -0.03741
37 3S 0.65341 -0.56175 0.00000 0.00000 1.63191
38 4S -0.07650 0.00156 0.00000 0.00000 -0.11828
39 5S -0.43318 -10.67829 0.00000 0.00000 -1.23498
40 6PX 0.00000 0.00000 0.00000 0.06263 0.00000
41 6PY 0.00000 0.00000 0.06263 0.00000 0.00000
42 6PZ -0.06825 0.02379 0.00000 0.00000 0.05452
43 7PX 0.00000 0.00000 0.00000 0.13942 0.00000
44 7PY 0.00000 0.00000 0.13942 0.00000 0.00000
45 7PZ -0.03900 -0.08113 0.00000 0.00000 0.19304
46 8PX 0.00000 0.00000 0.00000 -1.73679 0.00000
47 8PY 0.00000 0.00000 -1.73679 0.00000 0.00000
48 8PZ 0.81389 -5.53679 0.00000 0.00000 -1.08671
49 9PX 0.00000 0.00000 0.00000 1.49697 0.00000
50 9PY 0.00000 0.00000 1.49697 0.00000 0.00000
51 9PZ -1.14340 -0.97464 0.00000 0.00000 0.59887
52 10D 0 0.04719 0.09755 0.00000 0.00000 0.05124
53 10D+1 0.00000 0.00000 0.00000 0.00452 0.00000
54 10D-1 0.00000 0.00000 0.00452 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 -0.13979 -0.87199 0.00000 0.00000 -0.16889
58 11D+1 0.00000 0.00000 0.00000 -0.01758 0.00000
59 11D-1 0.00000 0.00000 -0.01758 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 -0.00677 -0.04574 0.00000 0.00000 -0.07713
63 12F+1 0.00000 0.00000 0.00000 -0.03016 0.00000
64 12F-1 0.00000 0.00000 -0.03016 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(DLTG)-- (DLTG)-- (SGU)--V (PIU)--V (PIU)--V
Eigenvalues -- 0.16780 0.16780 0.18886 0.19682 0.19682
1 1 Na 1S 0.00000 0.00000 -0.02788 0.00000 0.00000
2 2S 0.00000 0.00000 0.08650 0.00000 0.00000
3 3S 0.00000 0.00000 -0.93921 0.00000 0.00000
4 4S 0.00000 0.00000 0.14612 0.00000 0.00000
5 5S 0.00000 0.00000 5.52666 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.01829
7 6PY 0.00000 0.00000 0.00000 0.01829 0.00000
8 6PZ 0.00000 0.00000 0.00037 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.04301
10 7PY 0.00000 0.00000 0.00000 -0.04301 0.00000
11 7PZ 0.00000 0.00000 -0.40929 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.36784
13 8PY 0.00000 0.00000 0.00000 0.36784 0.00000
14 8PZ 0.00000 0.00000 -0.93217 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.17102
16 9PY 0.00000 0.00000 0.00000 -0.17102 0.00000
17 9PZ 0.00000 0.00000 -1.18108 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.09487 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.18015
20 10D-1 0.00000 0.00000 0.00000 -0.18015 0.00000
21 10D+2 -0.17520 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 -0.17520 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.87939 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.79043
25 11D-1 0.00000 0.00000 0.00000 0.79043 0.00000
26 11D+2 0.72782 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.72782 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 -0.00989 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.02122
30 12F-1 0.00000 0.00000 0.00000 0.02122 0.00000
31 12F+2 0.02097 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.02097 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Na 1S 0.00000 0.00000 0.02788 0.00000 0.00000
36 2S 0.00000 0.00000 -0.08650 0.00000 0.00000
37 3S 0.00000 0.00000 0.93921 0.00000 0.00000
38 4S 0.00000 0.00000 -0.14612 0.00000 0.00000
39 5S 0.00000 0.00000 -5.52666 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 0.00000 0.01829
41 6PY 0.00000 0.00000 0.00000 0.01829 0.00000
42 6PZ 0.00000 0.00000 0.00037 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00000 -0.04301
44 7PY 0.00000 0.00000 0.00000 -0.04301 0.00000
45 7PZ 0.00000 0.00000 -0.40929 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 0.36784
47 8PY 0.00000 0.00000 0.00000 0.36784 0.00000
48 8PZ 0.00000 0.00000 -0.93217 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.17102
50 9PY 0.00000 0.00000 0.00000 -0.17102 0.00000
51 9PZ 0.00000 0.00000 -1.18108 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.09487 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.18015
54 10D-1 0.00000 0.00000 0.00000 0.18015 0.00000
55 10D+2 -0.17520 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 -0.17520 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 -0.87939 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 -0.79043
59 11D-1 0.00000 0.00000 0.00000 -0.79043 0.00000
60 11D+2 0.72782 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.72782 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 -0.00989 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.02122
64 12F-1 0.00000 0.00000 0.00000 0.02122 0.00000
65 12F+2 -0.02097 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 -0.02097 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V
Eigenvalues -- 0.21661 0.21661 0.26387 0.27733 0.27733
1 1 Na 1S 0.00000 0.00000 0.00554 0.00000 0.00000
2 2S 0.00000 0.00000 0.03845 0.00000 0.00000
3 3S 0.00000 0.00000 1.57208 0.00000 0.00000
4 4S 0.00000 0.00000 0.01359 0.00000 0.00000
5 5S 0.00000 0.00000 -0.82615 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.01760
7 6PY 0.00000 0.00000 0.00000 0.01760 0.00000
8 6PZ 0.00000 0.00000 -0.10608 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.15744
10 7PY 0.00000 0.00000 0.00000 -0.15744 0.00000
11 7PZ 0.00000 0.00000 -0.03279 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 2.57923
13 8PY 0.00000 0.00000 0.00000 2.57923 0.00000
14 8PZ 0.00000 0.00000 0.51027 0.00000 0.00000
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50 9PY 0.00000 0.00000 0.00000 0.56596 0.00000
51 9PZ 0.00000 0.00000 -0.37880 0.00000 0.00000
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(SGU)--V (SGG)--V (PIU)--V (PIU)--V (PIG)--V
Eigenvalues -- 0.29679 0.30730 0.32146 0.32146 0.35319
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4 4S -0.14431 0.07894 0.00000 0.00000 0.00000
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6 6PX 0.00000 0.00000 -0.13989 0.00000 0.00000
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45 7PZ 0.22111 1.54227 0.00000 0.00000 0.00000
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47 8PY 0.00000 0.00000 0.00000 -1.22043 -1.33042
48 8PZ -6.28203 -2.31837 0.00000 0.00000 0.00000
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50 9PY 0.00000 0.00000 0.00000 0.44028 0.85612
51 9PZ -0.33337 0.73148 0.00000 0.00000 0.00000
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55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 42 43 44 45
(PIG)--V (SGU)--V (PIU)--V (PIU)--V (DLTG)--
Eigenvalues -- 0.35319 0.47921 0.50397 0.50397 0.51824
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2 2S 0.00000 -0.07150 0.00000 0.00000 0.00000
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6 6PX 0.14714 0.00000 0.00000 -0.01961 0.00000
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8 6PZ 0.00000 0.11055 0.00000 0.00000 0.00000
9 7PX -1.26776 0.00000 0.00000 0.12792 0.00000
10 7PY 0.00000 0.00000 0.12792 0.00000 0.00000
11 7PZ 0.00000 -1.13954 0.00000 0.00000 0.00000
12 8PX 1.33042 0.00000 0.00000 -0.23743 0.00000
13 8PY 0.00000 0.00000 -0.23743 0.00000 0.00000
14 8PZ 0.00000 -3.14418 0.00000 0.00000 0.00000
15 9PX -0.85612 0.00000 0.00000 0.08990 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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36 2S 0.00000 0.07150 0.00000 0.00000 0.00000
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39 5S 0.00000 -5.62646 0.00000 0.00000 0.00000
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42 6PZ 0.00000 0.11055 0.00000 0.00000 0.00000
43 7PX 1.26776 0.00000 0.00000 0.12792 0.00000
44 7PY 0.00000 0.00000 0.12792 0.00000 0.00000
45 7PZ 0.00000 -1.13954 0.00000 0.00000 0.00000
46 8PX -1.33042 0.00000 0.00000 -0.23743 0.00000
47 8PY 0.00000 0.00000 -0.23743 0.00000 0.00000
48 8PZ 0.00000 -3.14418 0.00000 0.00000 0.00000
49 9PX 0.85612 0.00000 0.00000 0.08990 0.00000
50 9PY 0.00000 0.00000 0.08990 0.00000 0.00000
51 9PZ 0.00000 -0.63573 0.00000 0.00000 0.00000
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55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.94669
57 11D 0 0.00000 -1.81950 0.00000 0.00000 0.00000
58 11D+1 0.38331 0.00000 0.00000 0.75889 0.00000
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61 11D-2 0.00000 0.00000 0.00000 0.00000 -0.62649
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66 12F-2 0.00000 0.00000 0.00000 0.00000 0.26204
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
(DLTG)-- (PHIU)-- (PHIU)-- (DLTG)-- (DLTG)--
Eigenvalues -- 0.51824 0.55231 0.55231 0.55725 0.55725
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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34 12F-3 0.00000 0.67310 0.00000 0.00000 0.00000
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36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.94669 0.00000 0.00000 0.00000 0.52784
56 10D-2 0.00000 0.00000 0.00000 0.52784 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 -0.62649 0.00000 0.00000 0.00000 -0.25191
61 11D-2 0.00000 0.00000 0.00000 -0.25191 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 12F-2 0.00000 0.00000 0.00000 -0.55760 0.00000
67 12F+3 0.00000 0.00000 0.67310 0.00000 0.00000
68 12F-3 0.00000 0.67310 0.00000 0.00000 0.00000
51 52 53 54 55
(SGG)--V (DLTU)-- (DLTU)-- (PHIG)-- (PHIG)--
Eigenvalues -- 0.56122 0.56305 0.56305 0.61475 0.61475
1 1 Na 1S -0.00291 0.00000 0.00000 0.00000 0.00000
2 2S 0.00861 0.00000 0.00000 0.00000 0.00000
3 3S -0.66914 0.00000 0.00000 0.00000 0.00000
4 4S -0.08275 0.00000 0.00000 0.00000 0.00000
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7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00142 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.04819 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ -0.28213 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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36 2S 0.00861 0.00000 0.00000 0.00000 0.00000
37 3S -0.66914 0.00000 0.00000 0.00000 0.00000
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42 6PZ 0.00142 0.00000 0.00000 0.00000 0.00000
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44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.28213 0.00000 0.00000 0.00000 0.00000
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50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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68 12F-3 0.00000 0.00000 0.00000 0.00000 -0.74684
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(PIG)--V (PIG)--V (SGG)--V (SGU)--V (PIU)--V
Eigenvalues -- 0.62541 0.62541 0.66217 0.68021 0.68857
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10 7PY 0.00000 -0.13613 0.00000 0.00000 0.00000
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12 8PX -1.43156 0.00000 0.00000 0.00000 0.19525
13 8PY 0.00000 -1.43156 0.00000 0.00000 0.00000
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24 11D+1 1.89868 0.00000 0.00000 0.00000 -0.42776
25 11D-1 0.00000 1.89868 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.88226 -0.87322 0.00000
29 12F+1 -0.52206 0.00000 0.00000 0.00000 0.72463
30 12F-1 0.00000 -0.52206 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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36 2S 0.00000 0.00000 0.15409 -0.03254 0.00000
37 3S 0.00000 0.00000 1.57024 -2.66995 0.00000
38 4S 0.00000 0.00000 -0.00217 0.06586 0.00000
39 5S 0.00000 0.00000 -0.93590 -4.61549 0.00000
40 6PX 0.00853 0.00000 0.00000 0.00000 0.00554
41 6PY 0.00000 0.00853 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.08420 -0.04593 0.00000
43 7PX 0.13613 0.00000 0.00000 0.00000 -0.39146
44 7PY 0.00000 0.13613 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.67815 -1.02741 0.00000
46 8PX 1.43156 0.00000 0.00000 0.00000 0.19525
47 8PY 0.00000 1.43156 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 -1.35709 -3.22943 0.00000
49 9PX -0.16156 0.00000 0.00000 0.00000 -0.04076
50 9PY 0.00000 -0.16156 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.22667 -0.37872 0.00000
52 10D 0 0.00000 0.00000 0.43261 0.51848 0.00000
53 10D+1 -1.11801 0.00000 0.00000 0.00000 -0.50615
54 10D-1 0.00000 -1.11801 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 -1.22877 -1.75805 0.00000
58 11D+1 1.89868 0.00000 0.00000 0.00000 0.42776
59 11D-1 0.00000 1.89868 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 -0.88226 -0.87322 0.00000
63 12F+1 0.52206 0.00000 0.00000 0.00000 0.72463
64 12F-1 0.00000 0.52206 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
(PIU)--V (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V
Eigenvalues -- 0.68857 0.72737 0.72737 0.89190 0.89190
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.06016 0.00000
7 6PY 0.00554 0.00000 0.00000 0.00000 -0.06016
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 1.00370 0.00000
10 7PY -0.39146 0.00000 0.00000 0.00000 1.00370
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.98455 0.00000
13 8PY 0.19525 0.00000 0.00000 0.00000 0.98455
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 -0.25240 0.00000
16 9PY -0.04076 0.00000 0.00000 0.00000 -0.25240
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 -1.05477 0.00000
20 10D-1 0.50615 0.00000 0.00000 0.00000 -1.05477
21 10D+2 0.00000 -0.15424 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 -0.15424 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.96997 0.00000
25 11D-1 -0.42776 0.00000 0.00000 0.00000 -0.96997
26 11D+2 0.00000 -0.25341 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 -0.25341 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 1.41904 0.00000
30 12F-1 0.72463 0.00000 0.00000 0.00000 1.41904
31 12F+2 0.00000 0.95409 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.95409 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 0.06016 0.00000
41 6PY 0.00554 0.00000 0.00000 0.00000 0.06016
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 -1.00370 0.00000
44 7PY -0.39146 0.00000 0.00000 0.00000 -1.00370
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 -0.98455 0.00000
47 8PY 0.19525 0.00000 0.00000 0.00000 -0.98455
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.25240 0.00000
50 9PY -0.04076 0.00000 0.00000 0.00000 0.25240
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 -1.05477 0.00000
54 10D-1 -0.50615 0.00000 0.00000 0.00000 -1.05477
55 10D+2 0.00000 0.15424 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.15424 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 -0.96997 0.00000
59 11D-1 0.42776 0.00000 0.00000 0.00000 -0.96997
60 11D+2 0.00000 0.25341 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.25341 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 -1.41904 0.00000
64 12F-1 0.72463 0.00000 0.00000 0.00000 -1.41904
65 12F+2 0.00000 0.95409 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.95409 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68
(SGU)--V (SGG)--V (SGU)--V
Eigenvalues -- 1.00162 1.84565 2.25719
1 1 Na 1S 0.05989 0.06832 -0.03030
2 2S -0.13629 -1.17461 1.36672
3 3S 5.26988 -0.18232 5.91411
4 4S -0.24248 1.54580 -2.06807
5 5S -0.97060 0.01184 2.21670
6 6PX 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000
8 6PZ 0.04875 -0.03311 0.02625
9 7PX 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000
11 7PZ -4.51189 -0.27883 -3.04542
12 8PX 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000
14 8PZ -0.40080 0.48955 -3.10622
15 9PX 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000
17 9PZ 0.19449 -0.11410 0.11423
18 10D 0 2.50556 0.11428 1.17894
19 10D+1 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000
23 11D 0 0.41585 -0.42378 1.32886
24 11D+1 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000
28 12F 0 -1.16890 0.24233 -0.69766
29 12F+1 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000
35 2 Na 1S -0.05989 0.06832 0.03030
36 2S 0.13629 -1.17461 -1.36672
37 3S -5.26988 -0.18232 -5.91411
38 4S 0.24248 1.54580 2.06807
39 5S 0.97060 0.01184 -2.21670
40 6PX 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000
42 6PZ 0.04875 0.03311 0.02625
43 7PX 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000
45 7PZ -4.51189 0.27883 -3.04542
46 8PX 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000
48 8PZ -0.40080 -0.48955 -3.10622
49 9PX 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000
51 9PZ 0.19449 0.11410 0.11423
52 10D 0 -2.50556 0.11428 -1.17894
53 10D+1 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000
57 11D 0 -0.41585 -0.42378 -1.32886
58 11D+1 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000
62 12F 0 -1.16890 -0.24233 -0.69766
63 12F+1 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000
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66 12F-2 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Na 1S 1.06043
2 2S -0.20342 0.68541
3 3S 0.00785 -0.03298 0.10063
4 4S -0.06301 0.21370 -0.03489 0.07277
5 5S 0.00742 -0.03072 0.08766 -0.03106 0.07662
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00128 -0.00659 0.02274 -0.00222 0.00824
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ -0.00154 0.00581 -0.01119 0.00450 -0.00966
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ -0.00089 0.00403 -0.01538 0.00503 -0.01339
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.00016 0.00055 -0.00046 0.00028 -0.00041
18 10D 0 0.00043 -0.00156 0.00247 -0.00106 0.00207
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00010 -0.00044 0.00203 -0.00063 0.00175
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00013 0.00047 -0.00077 0.00033 -0.00064
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Na 1S 0.00068 -0.00288 0.00810 -0.00286 0.00740
36 2S -0.00288 0.01207 -0.03394 0.01199 -0.03067
37 3S 0.00810 -0.03394 0.10014 -0.03520 0.08772
38 4S -0.00286 0.01199 -0.03520 0.01234 -0.03104
39 5S 0.00740 -0.03067 0.08772 -0.03104 0.07661
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42 6PZ -0.00064 0.00329 -0.00067 0.00236 -0.01074
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44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00052 -0.00254 0.01095 -0.00354 0.00969
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47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00139 -0.00568 0.01530 -0.00553 0.01340
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50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00004 -0.00015 0.00048 -0.00016 0.00041
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57 11D 0 0.00012 -0.00056 0.00199 -0.00067 0.00176
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 -0.00009 0.00023 0.00071 -0.00012 0.00065
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.99865
7 6PY 0.00000 0.99865
8 6PZ 0.00000 0.00000 0.99962
9 7PX 0.00213 0.00000 0.00000 0.00001
10 7PY 0.00000 0.00213 0.00000 0.00000 0.00001
11 7PZ 0.00000 0.00000 -0.00435 0.00000 0.00000
12 8PX 0.00198 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00198 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -0.00296 0.00000 0.00000
15 9PX -0.00073 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -0.00073 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00036 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00490 0.00000 0.00000
19 10D+1 0.00249 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.00130
12 8PX 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000
14 8PZ 0.00171 0.00000 0.00000 0.00235
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00005 0.00000 0.00000 0.00007 0.00000
18 10D 0 -0.00031 0.00000 0.00000 -0.00038 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00023 0.00000 0.00000 -0.00031 0.00000
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28 12F 0 0.00010 0.00000 0.00000 0.00012 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Na 1S -0.00052 0.00000 0.00000 -0.00139 0.00000
36 2S 0.00254 0.00000 0.00000 0.00568 0.00000
37 3S -0.01095 0.00000 0.00000 -0.01530 0.00000
38 4S 0.00354 0.00000 0.00000 0.00553 0.00000
39 5S -0.00969 0.00000 0.00000 -0.01340 0.00000
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41 6PY 0.00000 0.00000 -0.00043 0.00000 0.00000
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43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ -0.00117 0.00000 0.00000 -0.00168 0.00000
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51 9PZ -0.00006 0.00000 0.00000 -0.00007 0.00000
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57 11D 0 -0.00021 0.00000 0.00000 -0.00030 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 -0.00007 0.00000 0.00000 -0.00011 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00000
17 9PZ 0.00000 0.00000
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Beta Density Matrix:
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1 1 Na 1S 1.06043
2 2S -0.20342 0.68541
3 3S 0.00785 -0.03298 0.10063
4 4S -0.06301 0.21370 -0.03489 0.07277
5 5S 0.00742 -0.03072 0.08766 -0.03106 0.07662
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00128 -0.00659 0.02274 -0.00222 0.00824
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.00016 0.00055 -0.00046 0.00028 -0.00041
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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36 2S -0.00288 0.01207 -0.03394 0.01199 -0.03067
37 3S 0.00810 -0.03394 0.10014 -0.03520 0.08772
38 4S -0.00286 0.01199 -0.03520 0.01234 -0.03104
39 5S 0.00740 -0.03067 0.08772 -0.03104 0.07661
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51 9PZ 0.00004 -0.00015 0.00048 -0.00016 0.00041
52 10D 0 -0.00007 0.00003 0.00230 -0.00059 0.00209
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57 11D 0 0.00012 -0.00056 0.00199 -0.00067 0.00176
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 -0.00009 0.00023 0.00071 -0.00012 0.00065
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.99865
7 6PY 0.00000 0.99865
8 6PZ 0.00000 0.00000 0.99962
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Full Mulliken population analysis:
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2 2S -0.10162 1.37082
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6 6PX 1.99730
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66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12F+2 0.00000
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
35 2 Na 1S 0.00000 0.00000 0.00000 0.00000 2.12086
36 2S 0.00000 0.00000 0.00000 0.00000 -0.10162
37 3S 0.00000 0.00000 0.00000 0.00000 0.00042
38 4S 0.00000 0.00000 0.00000 0.00000 -0.02021
39 5S 0.00000 0.00000 0.00000 0.00000 0.00027
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 2S 1.37082
37 3S -0.01550 0.20125
38 4S 0.34402 -0.03464 0.14555
39 5S -0.00829 0.15048 -0.01784 0.15323
40 6PX 0.00000 0.00000 0.00000 0.00000 1.99730
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00084
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00036
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.00005
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 6PY 1.99730
42 6PZ 0.00000 1.99923
43 7PX 0.00000 0.00000 0.00001
44 7PY 0.00084 0.00000 0.00000 0.00001
45 7PZ 0.00000 -0.00172 0.00000 0.00000 0.00260
46 8PX 0.00000 0.00000 0.00001 0.00000 0.00000
47 8PY 0.00036 0.00000 0.00000 0.00001 0.00000
48 8PZ 0.00000 -0.00054 0.00000 0.00000 0.00260
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY -0.00005 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00002 0.00000 0.00000 0.00004
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 8PX 0.00001
47 8PY 0.00000 0.00001
48 8PZ 0.00000 0.00000 0.00470
49 9PX 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00011 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 9PZ 0.00001
52 10D 0 0.00000 0.00018
53 10D+1 0.00000 0.00000 0.00001
54 10D-1 0.00000 0.00000 0.00000 0.00001
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00009 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 10D-2 0.00000
57 11D 0 0.00000 0.00009
58 11D+1 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 11D-2 0.00000
62 12F 0 0.00000 0.00002
63 12F+1 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68
66 12F-2 0.00000
67 12F+3 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Na 1S 1.99999 1.00000 1.00000 0.00000
2 2S 1.58094 0.79047 0.79047 0.00000
3 3S 0.48625 0.24312 0.24312 0.00000
4 4S 0.39725 0.19863 0.19863 0.00000
5 5S 0.47615 0.23808 0.23808 0.00000
6 6PX 1.99863 0.99932 0.99932 0.00000
7 6PY 1.99863 0.99932 0.99932 0.00000
8 6PZ 1.99838 0.99919 0.99919 0.00000
9 7PX 0.00089 0.00044 0.00044 0.00000
10 7PY 0.00089 0.00044 0.00044 0.00000
11 7PZ 0.01885 0.00943 0.00943 0.00000
12 8PX 0.00035 0.00017 0.00017 0.00000
13 8PY 0.00035 0.00017 0.00017 0.00000
14 8PZ 0.03665 0.01832 0.01832 0.00000
15 9PX -0.00004 -0.00002 -0.00002 0.00000
16 9PY -0.00004 -0.00002 -0.00002 0.00000
17 9PZ 0.00108 0.00054 0.00054 0.00000
18 10D 0 0.00205 0.00102 0.00102 0.00000
19 10D+1 0.00006 0.00003 0.00003 0.00000
20 10D-1 0.00006 0.00003 0.00003 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00194 0.00097 0.00097 0.00000
24 11D+1 0.00001 0.00000 0.00000 0.00000
25 11D-1 0.00001 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00047 0.00023 0.00023 0.00000
29 12F+1 0.00011 0.00005 0.00005 0.00000
30 12F-1 0.00011 0.00005 0.00005 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
35 2 Na 1S 1.99999 1.00000 1.00000 0.00000
36 2S 1.58094 0.79047 0.79047 0.00000
37 3S 0.48625 0.24312 0.24312 0.00000
38 4S 0.39725 0.19863 0.19863 0.00000
39 5S 0.47615 0.23808 0.23808 0.00000
40 6PX 1.99863 0.99932 0.99932 0.00000
41 6PY 1.99863 0.99932 0.99932 0.00000
42 6PZ 1.99838 0.99919 0.99919 0.00000
43 7PX 0.00089 0.00044 0.00044 0.00000
44 7PY 0.00089 0.00044 0.00044 0.00000
45 7PZ 0.01885 0.00943 0.00943 0.00000
46 8PX 0.00035 0.00017 0.00017 0.00000
47 8PY 0.00035 0.00017 0.00017 0.00000
48 8PZ 0.03665 0.01832 0.01832 0.00000
49 9PX -0.00004 -0.00002 -0.00002 0.00000
50 9PY -0.00004 -0.00002 -0.00002 0.00000
51 9PZ 0.00108 0.00054 0.00054 0.00000
52 10D 0 0.00205 0.00102 0.00102 0.00000
53 10D+1 0.00006 0.00003 0.00003 0.00000
54 10D-1 0.00006 0.00003 0.00003 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00194 0.00097 0.00097 0.00000
58 11D+1 0.00001 0.00000 0.00000 0.00000
59 11D-1 0.00001 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00047 0.00023 0.00023 0.00000
63 12F+1 0.00011 0.00005 0.00005 0.00000
64 12F-1 0.00011 0.00005 0.00005 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Na 10.593184 0.406816
2 Na 0.406816 10.593184
Atomic-Atomic Spin Densities.
1 2
1 Na 0.000000 0.000000
2 Na 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Na 0.000000 0.000000
2 Na 0.000000 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Na 0.000000 0.000000
2 Na 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 222.7272
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -24.7922 YY= -24.7922 ZZ= -9.8558
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.9788 YY= -4.9788 ZZ= 9.9577
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -121.0245 YYYY= -121.0245 ZZZZ= -255.0570 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -40.3415 XXZZ= -69.3445 YYZZ= -69.3445
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.123758730448D+01 E-N=-8.222639739777D+02 KE= 3.237493536632D+02
Symmetry AG KE= 1.385657735069D+02
Symmetry B1G KE= 8.251389334352D-36
Symmetry B2G KE= 1.178898587097D+01
Symmetry B3G KE= 1.178898587097D+01
Symmetry AU KE= 4.412495444749D-35
Symmetry B1U KE= 1.380527221819D+02
Symmetry B2U KE= 1.177644311622D+01
Symmetry B3U KE= 1.177644311622D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (SGU)--O -40.464245 56.275072
2 (SGG)--O -40.464245 56.275073
3 (SGG)--O -2.784368 6.841420
4 (SGU)--O -2.784218 6.843744
5 (SGG)--O -1.506638 5.874345
6 (PIU)--O -1.505049 5.888222
7 (PIU)--O -1.505049 5.888222
8 (PIG)--O -1.504712 5.894493
9 (PIG)--O -1.504712 5.894493
10 (SGU)--O -1.504405 5.907545
11 (SGG)--O -0.167195 0.292048
12 (SGU)--V 0.002691 0.111978
13 (PIU)--V 0.021830 0.056401
14 (PIU)--V 0.021830 0.056401
15 (SGG)--V 0.031696 0.064861
16 (PIG)--V 0.040936 0.049982
17 (PIG)--V 0.040936 0.049982
18 (SGU)--V 0.049913 0.140927
19 (PIU)--V 0.086106 0.166012
20 (PIU)--V 0.086106 0.166012
21 (SGG)--V 0.089913 0.221395
22 (SGU)--V 0.116954 0.141673
23 (PIG)--V 0.122454 0.188328
24 (PIG)--V 0.122454 0.188328
25 (SGG)--V 0.122485 0.280520
26 (DLTG)--V 0.167798 0.184967
27 (DLTG)--V 0.167798 0.184967
28 (SGU)--V 0.188857 0.420563
29 (PIU)--V 0.196818 0.230637
30 (PIU)--V 0.196818 0.230637
31 (DLTU)--V 0.216611 0.234236
32 (DLTU)--V 0.216611 0.234236
33 (SGG)--V 0.263874 0.422275
34 (PIG)--V 0.277332 0.299737
35 (PIG)--V 0.277332 0.299737
36 (SGU)--V 0.296794 0.530074
37 (SGG)--V 0.307304 0.563944
38 (PIU)--V 0.321459 0.671619
39 (PIU)--V 0.321459 0.671619
40 (PIG)--V 0.353191 0.738361
41 (PIG)--V 0.353191 0.738361
42 (SGU)--V 0.479212 0.892969
43 (PIU)--V 0.503971 0.614957
44 (PIU)--V 0.503971 0.614957
45 (DLTG)--V 0.518237 0.603540
46 (DLTG)--V 0.518237 0.603540
47 (PHIU)--V 0.552310 0.598919
48 (PHIU)--V 0.552310 0.598919
49 (DLTG)--V 0.557247 0.626462
50 (DLTG)--V 0.557247 0.626462
51 (SGG)--V 0.561218 0.688659
52 (DLTU)--V 0.563051 0.670523
53 (DLTU)--V 0.563051 0.670523
54 (PHIG)--V 0.614755 0.665251
55 (PHIG)--V 0.614755 0.665251
56 (PIG)--V 0.625405 0.734864
57 (PIG)--V 0.625405 0.734864
58 (SGG)--V 0.662168 0.892088
59 (SGU)--V 0.680214 0.777330
60 (PIU)--V 0.688574 0.760578
61 (PIU)--V 0.688574 0.760578
62 (DLTU)--V 0.727371 0.786448
63 (DLTU)--V 0.727371 0.786448
64 (PIG)--V 0.891905 1.045686
65 (PIG)--V 0.891905 1.045686
66 (SGU)--V 1.001618 1.872225
67 (SGG)--V 1.845650 5.995926
68 (SGU)--V 2.257193 6.099894
Total kinetic energy from orbitals= 3.237493536632D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Na(23) 0.00000 0.00000 0.00000 0.00000
2 Na(23) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 04:29:39 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Na2\LOOS\27-Mar-2019\0\\#
p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Na\Na,1,3.0149584\\Versi
on=ES64L-G09RevD.01\State=1-SGG\HF=-323.7145599\MP2=-323.7337574\MP3=-
323.7381329\PUHF=-323.7145599\PMP2-0=-323.7337574\MP4SDQ=-323.7401506\
CCSD=-323.7418489\CCSD(T)=-323.7418489\RMSD=8.720e-09\PG=D*H [C*(Na1.N
a1)]\\@
IT WAS A GAME, A VERY INTERESTING GAME ONE COULD
PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS,
ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN
THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO
FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS
TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE
PHYSICIST TO DO SECOND-RATE WORK.
P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS
DIRECTIONS IN PHYSICS, 1978, P. 7
Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds.
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 04:29:39 2019.
Reference in New Issue Copy Permalink