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srDFT_G2/Ref/Molecules/g09/Na2.out

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g09 output files
2019-03-26 09:43:27 +01:00
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/41496/Gau-39998.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39999.
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
26-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=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 Tue Mar 26 00:03:00 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 Tue Mar 26 00:03:00 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 Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 20 primitive shells out of 100 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 P 6 bf 5 - 7 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 6 P 6 bf 8 - 10 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 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.848722839022
0.2053000000D-01 0.1000000000D+01
Atom Na1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.848722839022
0.9730000000D-01 0.1000000000D+01
Atom Na2 Shell 9 S 9 bf 19 - 19 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 10 S 8 bf 20 - 20 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 11 S 8 bf 21 - 21 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 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -2.848722839022
0.2307000000D-01 0.1000000000D+01
Atom Na2 Shell 13 P 6 bf 23 - 25 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 14 P 6 bf 26 - 28 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 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -2.848722839022
0.2053000000D-01 0.1000000000D+01
Atom Na2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.848722839022
0.9730000000D-01 0.1000000000D+01
There are 10 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 4 symmetry adapted cartesian basis functions of B2G symmetry.
There are 4 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
There are 4 symmetry adapted cartesian basis functions of B2U symmetry.
There are 4 symmetry adapted cartesian basis functions of B3U symmetry.
There are 9 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 4 symmetry adapted basis functions of B2G symmetry.
There are 4 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 9 symmetry adapted basis functions of B1U symmetry.
There are 4 symmetry adapted basis functions of B2U symmetry.
There are 4 symmetry adapted basis functions of B3U symmetry.
36 basis functions, 142 primitive gaussians, 38 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 Tue Mar 26 00:03:00 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= 36 RedAO= T EigKep= 5.17D-03 NBF= 9 1 4 4 1 9 4 4
NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4
Leave Link 302 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.05D-02 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= -323.299127004220
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG) (SGU) (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)
(SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Tue Mar 26 00:03:01 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=1113321.
IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865
LenX= 33465865 LenY= 33463980
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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -323.693296891994
DIIS: error= 1.47D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -323.693296891994 IErMin= 1 ErrMin= 1.47D-02
ErrMax= 1.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-03 BMatP= 7.85D-03
IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-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=5.77D-03 MaxDP=4.83D-02 OVMax= 4.02D-02
Cycle 2 Pass 1 IDiag 1:
E= -323.698096574920 Delta-E= -0.004799682926 Rises=F Damp=T
DIIS: error= 7.60D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -323.698096574920 IErMin= 2 ErrMin= 7.60D-03
ErrMax= 7.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-03 BMatP= 7.85D-03
IDIUse=3 WtCom= 9.24D-01 WtEn= 7.60D-02
Coeff-Com: -0.116D+01 0.216D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.107D+01 0.207D+01
Gap= 0.170 Goal= None Shift= 0.000
RMSDP=3.96D-03 MaxDP=4.24D-02 DE=-4.80D-03 OVMax= 1.09D-02
Cycle 3 Pass 1 IDiag 1:
E= -323.704013802846 Delta-E= -0.005917227926 Rises=F Damp=F
DIIS: error= 6.89D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -323.704013802846 IErMin= 3 ErrMin= 6.89D-04
ErrMax= 6.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-06 BMatP= 2.30D-03
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.89D-03
Coeff-Com: 0.396D+00-0.761D+00 0.136D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.394D+00-0.755D+00 0.136D+01
Gap= 0.171 Goal= None Shift= 0.000
RMSDP=5.80D-04 MaxDP=7.79D-03 DE=-5.92D-03 OVMax= 3.92D-03
Cycle 4 Pass 1 IDiag 1:
E= -323.704055764505 Delta-E= -0.000041961659 Rises=F Damp=F
DIIS: error= 1.02D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -323.704055764505 IErMin= 4 ErrMin= 1.02D-04
ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-08 BMatP= 4.92D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03
Coeff-Com: -0.408D-01 0.799D-01-0.239D+00 0.120D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.408D-01 0.798D-01-0.238D+00 0.120D+01
Gap= 0.171 Goal= None Shift= 0.000
RMSDP=7.95D-05 MaxDP=1.09D-03 DE=-4.20D-05 OVMax= 2.08D-04
Cycle 5 Pass 1 IDiag 1:
E= -323.704056363087 Delta-E= -0.000000598582 Rises=F Damp=F
DIIS: error= 1.19D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -323.704056363087 IErMin= 5 ErrMin= 1.19D-05
ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 6.50D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.133D-01-0.262D-01 0.836D-01-0.460D+00 0.139D+01
Coeff: 0.133D-01-0.262D-01 0.836D-01-0.460D+00 0.139D+01
Gap= 0.171 Goal= None Shift= 0.000
RMSDP=8.51D-06 MaxDP=1.14D-04 DE=-5.99D-07 OVMax= 1.03D-04
Cycle 6 Pass 1 IDiag 1:
E= -323.704056378984 Delta-E= -0.000000015897 Rises=F Damp=F
DIIS: error= 1.73D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -323.704056378984 IErMin= 6 ErrMin= 1.73D-06
ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 1.66D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.244D-02 0.482D-02-0.166D-01 0.931D-01-0.374D+00 0.130D+01
Coeff: -0.244D-02 0.482D-02-0.166D-01 0.931D-01-0.374D+00 0.130D+01
Gap= 0.171 Goal= None Shift= 0.000
RMSDP=1.37D-06 MaxDP=1.60D-05 DE=-1.59D-08 OVMax= 2.64D-05
Cycle 7 Pass 1 IDiag 1:
E= -323.704056379451 Delta-E= -0.000000000467 Rises=F Damp=F
DIIS: error= 3.54D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -323.704056379451 IErMin= 7 ErrMin= 3.54D-07
ErrMax= 3.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 4.12D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.714D-03-0.142D-02 0.504D-02-0.283D-01 0.132D+00-0.588D+00
Coeff-Com: 0.148D+01
Coeff: 0.714D-03-0.142D-02 0.504D-02-0.283D-01 0.132D+00-0.588D+00
Coeff: 0.148D+01
Gap= 0.171 Goal= None Shift= 0.000
RMSDP=2.86D-07 MaxDP=2.38D-06 DE=-4.67D-10 OVMax= 7.35D-06
Cycle 8 Pass 1 IDiag 1:
E= -323.704056379470 Delta-E= -0.000000000019 Rises=F Damp=F
DIIS: error= 4.05D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -323.704056379470 IErMin= 8 ErrMin= 4.05D-08
ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-14 BMatP= 1.35D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.941D-04 0.187D-03-0.650D-03 0.362D-02-0.185D-01 0.858D-01
Coeff-Com: -0.280D+00 0.121D+01
Coeff: -0.941D-04 0.187D-03-0.650D-03 0.362D-02-0.185D-01 0.858D-01
Coeff: -0.280D+00 0.121D+01
Gap= 0.171 Goal= None Shift= 0.000
RMSDP=3.29D-08 MaxDP=2.77D-07 DE=-1.90D-11 OVMax= 7.90D-07
Cycle 9 Pass 1 IDiag 1:
E= -323.704056379470 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 6.60D-09 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 8 EnMin= -323.704056379470 IErMin= 9 ErrMin= 6.60D-09
ErrMax= 6.60D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-16 BMatP= 1.30D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.244D-04-0.484D-04 0.165D-03-0.911D-03 0.486D-02-0.224D-01
Coeff-Com: 0.739D-01-0.400D+00 0.134D+01
Coeff: 0.244D-04-0.484D-04 0.165D-03-0.911D-03 0.486D-02-0.224D-01
Coeff: 0.739D-01-0.400D+00 0.134D+01
Gap= 0.171 Goal= None Shift= 0.000
RMSDP=4.30D-09 MaxDP=3.48D-08 DE= 3.98D-13 OVMax= 5.99D-08
SCF Done: E(ROHF) = -323.704056379 A.U. after 9 cycles
NFock= 9 Conv=0.43D-08 -V/T= 1.9998
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 3.237631256312D+02 PE=-8.223267296823D+02 EE= 1.536219603672D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.05D-02 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 1.05D-04
Largest core mixing into a valence orbital is 7.62D-05
Largest valence mixing into a core orbital is 1.05D-04
Largest core mixing into a valence orbital is 7.62D-05
Range of M.O.s used for correlation: 11 36
NBasis= 36 NAE= 11 NBE= 11 NFC= 10 NFV= 0
NROrb= 26 NOA= 1 NOB= 1 NVA= 25 NVB= 25
Singles contribution to E2= -0.4756456404D-17
Leave Link 801 at Tue Mar 26 00:03:02 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= 1 LenV= 33340300
LASXX= 1104 LTotXX= 1104 LenRXX= 2406
LTotAB= 1302 MaxLAS= 11128 LenRXY= 0
NonZer= 3510 LenScr= 720896 LnRSAI= 11128
LnScr1= 720896 LExtra= 0 Total= 1455326
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= 33340300
LASXX= 1104 LTotXX= 1104 LenRXX= 2296
LTotAB= 1192 MaxLAS= 11128 LenRXY= 0
NonZer= 3400 LenScr= 720896 LnRSAI= 11128
LnScr1= 720896 LExtra= 0 Total= 1455216
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 = 0.3228379599D-01 E2= -0.1726009130D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1016013679D+01
E2 = -0.1726009130D-01 EUMP2 = -0.32372131647077D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.32370405638D+03 E(PMP2)= -0.32372131647D+03
Leave Link 804 at Tue Mar 26 00:03:02 2019, MaxMem= 33554432 cpu: 0.3
(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=1046801.
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= 666 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)= 0.59089194D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 6.5605426D-03 conv= 1.00D-05.
RLE energy= -0.0167202967
E3= -0.53516981D-02 EROMP3= -0.32372666817D+03
E4(SDQ)= -0.21392798D-02 ROMP4(SDQ)= -0.32372880745D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.16702870E-01 E(Corr)= -323.72075925
NORM(A)= 0.10149488D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.3001532D-02 conv= 1.00D-05.
RLE energy= -0.0171260160
DE(Corr)= -0.21903125E-01 E(CORR)= -323.72595950 Delta=-5.20D-03
NORM(A)= 0.10157645D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.0179781D-02 conv= 1.00D-05.
RLE energy= -0.0182271049
DE(Corr)= -0.22081815E-01 E(CORR)= -323.72613819 Delta=-1.79D-04
NORM(A)= 0.10182643D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.2150541D-02 conv= 1.00D-05.
RLE energy= -0.0279255846
DE(Corr)= -0.22606855E-01 E(CORR)= -323.72666323 Delta=-5.25D-04
NORM(A)= 0.10521928D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.2605737D-02 conv= 1.00D-05.
RLE energy= -0.0267547366
DE(Corr)= -0.27052698E-01 E(CORR)= -323.73110908 Delta=-4.45D-03
NORM(A)= 0.10470664D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.9654080D-03 conv= 1.00D-05.
RLE energy= -0.0263719422
DE(Corr)= -0.26538911E-01 E(CORR)= -323.73059529 Delta= 5.14D-04
NORM(A)= 0.10455260D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.1806354D-04 conv= 1.00D-05.
RLE energy= -0.0263808404
DE(Corr)= -0.26374103E-01 E(CORR)= -323.73043048 Delta= 1.65D-04
NORM(A)= 0.10455848D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 8.7361230D-05 conv= 1.00D-05.
RLE energy= -0.0263744695
DE(Corr)= -0.26378912E-01 E(CORR)= -323.73043529 Delta=-4.81D-06
NORM(A)= 0.10455560D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.7410347D-05 conv= 1.00D-05.
RLE energy= -0.0263761911
DE(Corr)= -0.26375402E-01 E(CORR)= -323.73043178 Delta= 3.51D-06
NORM(A)= 0.10455643D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.0358328D-05 conv= 1.00D-05.
RLE energy= -0.0263763942
DE(Corr)= -0.26376230E-01 E(CORR)= -323.73043261 Delta=-8.28D-07
NORM(A)= 0.10455658D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.4227166D-06 conv= 1.00D-05.
RLE energy= -0.0263763474
DE(Corr)= -0.26376374E-01 E(CORR)= -323.73043275 Delta=-1.44D-07
NORM(A)= 0.10455656D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.1155135D-06 conv= 1.00D-05.
RLE energy= -0.0263763401
DE(Corr)= -0.26376347E-01 E(CORR)= -323.73043273 Delta= 2.69D-08
NORM(A)= 0.10455656D+01
CI/CC converged in 12 iterations to DelEn= 2.69D-08 Conv= 1.00D-07 ErrA1= 1.12D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 11 11 12 12 -0.113569D+00
Largest amplitude= 1.14D-01
Time for triples= 0.00 seconds.
T4(CCSD)= 0.00000000D+00
T5(CCSD)= 0.00000000D+00
CCSD(T)= -0.32373043273D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:03:06 2019, MaxMem= 33554432 cpu: 1.8
(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) (SGG)
(PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG)
(SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
(SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -40.46000 -40.46000 -2.78149 -2.78136 -1.50329
Alpha occ. eigenvalues -- -1.50172 -1.50172 -1.50138 -1.50138 -1.50106
Alpha occ. eigenvalues -- -0.16648
Alpha virt. eigenvalues -- 0.00477 0.02866 0.02866 0.04109 0.05630
Alpha virt. eigenvalues -- 0.05630 0.07045 0.11652 0.14906 0.14906
Alpha virt. eigenvalues -- 0.16076 0.17454 0.19438 0.19438 0.26036
Alpha virt. eigenvalues -- 0.26036 0.26483 0.28154 0.28154 0.32304
Alpha virt. eigenvalues -- 0.32304 0.36917 0.42382 0.42382 0.77352
Molecular Orbital Coefficients:
1 2 3 4 5
(SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O
Eigenvalues -- -40.46000 -40.46000 -2.78149 -2.78136 -1.50329
1 1 Na 1S 0.70893 0.70893 -0.17338 -0.17336 0.00087
2 2S -0.00761 -0.00752 0.72876 0.73001 -0.00334
3 3S -0.00133 -0.00027 0.00803 0.01916 0.00135
4 4S 0.00072 0.00014 -0.00343 -0.01780 -0.00132
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00002 0.00002 0.00429 0.00425 0.70527
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00094 -0.00001 0.00025 -0.00784 0.00720
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00027 -0.00001 0.00008 0.00558 -0.00231
14 8D 0 -0.00038 -0.00001 0.00054 0.00291 -0.00039
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Na 1S -0.70893 0.70893 -0.17338 0.17336 0.00087
20 2S 0.00761 -0.00752 0.72876 -0.73001 -0.00334
21 3S 0.00133 -0.00027 0.00803 -0.01916 0.00135
22 4S -0.00072 0.00014 -0.00343 0.01780 -0.00132
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00002 -0.00002 -0.00429 0.00425 -0.70527
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00094 0.00001 -0.00025 -0.00784 -0.00720
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ -0.00027 0.00001 -0.00008 0.00558 0.00231
32 8D 0 0.00038 -0.00001 0.00054 -0.00291 -0.00039
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-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 -- -1.50172 -1.50172 -1.50138 -1.50138 -1.50106
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00128
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00477
3 3S 0.00000 0.00000 0.00000 0.00000 0.01070
4 4S 0.00000 0.00000 0.00000 0.00000 -0.00085
5 5PX 0.00000 0.70604 0.00000 0.70634 0.00000
6 5PY 0.70604 0.00000 0.70634 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.70684
8 6PX 0.00000 0.00626 0.00000 0.00606 0.00000
9 6PY 0.00626 0.00000 0.00606 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00219
11 7PX 0.00000 -0.00137 0.00000 -0.00244 0.00000
12 7PY -0.00137 0.00000 -0.00244 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00075
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00411
15 8D+1 0.00000 0.00017 0.00000 0.00080 0.00000
16 8D-1 0.00017 0.00000 0.00080 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.00128
20 2S 0.00000 0.00000 0.00000 0.00000 0.00477
21 3S 0.00000 0.00000 0.00000 0.00000 -0.01070
22 4S 0.00000 0.00000 0.00000 0.00000 0.00085
23 5PX 0.00000 0.70604 0.00000 -0.70634 0.00000
24 5PY 0.70604 0.00000 -0.70634 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 0.70684
26 6PX 0.00000 0.00626 0.00000 -0.00606 0.00000
27 6PY 0.00626 0.00000 -0.00606 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00219
29 7PX 0.00000 -0.00137 0.00000 0.00244 0.00000
30 7PY -0.00137 0.00000 0.00244 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00075
32 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00411
33 8D+1 0.00000 -0.00017 0.00000 0.00080 0.00000
34 8D-1 -0.00017 0.00000 0.00080 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 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 -- -0.16648 0.00477 0.02866 0.02866 0.04109
1 1 Na 1S 0.02743 0.01520 0.00000 0.00000 -0.00554
2 2S -0.15831 -0.08444 0.00000 0.00000 0.01771
3 3S 0.32181 0.21023 0.00000 0.00000 -0.18535
4 4S 0.24602 -0.64561 0.00000 0.00000 0.57381
5 5PX 0.00000 0.00000 0.00000 -0.04516 0.00000
6 5PY 0.00000 0.00000 -0.04516 0.00000 0.00000
7 5PZ 0.03510 -0.03276 0.00000 0.00000 -0.04397
8 6PX 0.00000 0.00000 0.00000 0.03491 0.00000
9 6PY 0.00000 0.00000 0.03491 0.00000 0.00000
10 6PZ -0.06310 0.04629 0.00000 0.00000 -0.00397
11 7PX 0.00000 0.00000 0.00000 0.51811 0.00000
12 7PY 0.00000 0.00000 0.51811 0.00000 0.00000
13 7PZ -0.01593 0.82240 0.00000 0.00000 0.90353
14 8D 0 0.01084 0.00238 0.00000 0.00000 -0.00787
15 8D+1 0.00000 0.00000 0.00000 -0.00143 0.00000
16 8D-1 0.00000 0.00000 -0.00143 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Na 1S 0.02743 -0.01520 0.00000 0.00000 -0.00554
20 2S -0.15831 0.08444 0.00000 0.00000 0.01771
21 3S 0.32181 -0.21023 0.00000 0.00000 -0.18535
22 4S 0.24602 0.64561 0.00000 0.00000 0.57381
23 5PX 0.00000 0.00000 0.00000 -0.04516 0.00000
24 5PY 0.00000 0.00000 -0.04516 0.00000 0.00000
25 5PZ -0.03510 -0.03276 0.00000 0.00000 0.04397
26 6PX 0.00000 0.00000 0.00000 0.03491 0.00000
27 6PY 0.00000 0.00000 0.03491 0.00000 0.00000
28 6PZ 0.06310 0.04629 0.00000 0.00000 0.00397
29 7PX 0.00000 0.00000 0.00000 0.51811 0.00000
30 7PY 0.00000 0.00000 0.51811 0.00000 0.00000
31 7PZ 0.01593 0.82240 0.00000 0.00000 -0.90353
32 8D 0 0.01084 -0.00238 0.00000 0.00000 -0.00787
33 8D+1 0.00000 0.00000 0.00000 0.00143 0.00000
34 8D-1 0.00000 0.00000 0.00143 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V
Eigenvalues -- 0.05630 0.05630 0.07045 0.11652 0.14906
1 1 Na 1S 0.00000 0.00000 0.01714 0.02138 0.00000
2 2S 0.00000 0.00000 -0.14020 0.01210 0.00000
3 3S 0.00000 0.00000 -0.06300 1.30411 0.00000
4 4S 0.00000 0.00000 6.12093 -1.01992 0.00000
5 5PX -0.02210 0.00000 0.00000 0.00000 -0.12174
6 5PY 0.00000 -0.02210 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.02707 0.03280 0.00000
8 6PX -0.07495 0.00000 0.00000 0.00000 0.86838
9 6PY 0.00000 -0.07495 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.00411 -0.17443 0.00000
11 7PX 1.38837 0.00000 0.00000 0.00000 -0.56386
12 7PY 0.00000 1.38837 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 -2.95557 0.61651 0.00000
14 8D 0 0.00000 0.00000 0.08186 -0.01482 0.00000
15 8D+1 0.01372 0.00000 0.00000 0.00000 -0.01578
16 8D-1 0.00000 0.01372 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Na 1S 0.00000 0.00000 -0.01714 0.02138 0.00000
20 2S 0.00000 0.00000 0.14020 0.01210 0.00000
21 3S 0.00000 0.00000 0.06300 1.30411 0.00000
22 4S 0.00000 0.00000 -6.12093 -1.01992 0.00000
23 5PX 0.02210 0.00000 0.00000 0.00000 -0.12174
24 5PY 0.00000 0.02210 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 -0.02707 -0.03280 0.00000
26 6PX 0.07495 0.00000 0.00000 0.00000 0.86838
27 6PY 0.00000 0.07495 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 -0.00411 0.17443 0.00000
29 7PX -1.38837 0.00000 0.00000 0.00000 -0.56386
30 7PY 0.00000 -1.38837 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 -2.95557 -0.61651 0.00000
32 8D 0 0.00000 0.00000 -0.08186 -0.01482 0.00000
33 8D+1 0.01372 0.00000 0.00000 0.00000 0.01578
34 8D-1 0.00000 0.01372 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIU)--V (SGG)--V (SGU)--V (PIG)--V (PIG)--V
Eigenvalues -- 0.14906 0.16076 0.17454 0.19438 0.19438
1 1 Na 1S 0.00000 0.00818 -0.01602 0.00000 0.00000
2 2S 0.00000 0.00406 -0.00373 0.00000 0.00000
3 3S 0.00000 0.50337 -0.89692 0.00000 0.00000
4 4S 0.00000 -0.49590 7.66839 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.12641 0.00000
6 5PY -0.12174 0.00000 0.00000 0.00000 -0.12641
7 5PZ 0.00000 -0.13477 0.07150 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 1.03814 0.00000
9 6PY 0.86838 0.00000 0.00000 0.00000 1.03814
10 6PZ 0.00000 0.84079 -1.63117 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.99256 0.00000
12 7PY -0.56386 0.00000 0.00000 0.00000 -0.99256
13 7PZ 0.00000 -0.73102 -2.33930 0.00000 0.00000
14 8D 0 0.00000 0.11649 0.33764 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.15665 0.00000
16 8D-1 -0.01578 0.00000 0.00000 0.00000 0.15665
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Na 1S 0.00000 0.00818 0.01602 0.00000 0.00000
20 2S 0.00000 0.00406 0.00373 0.00000 0.00000
21 3S 0.00000 0.50337 0.89692 0.00000 0.00000
22 4S 0.00000 -0.49590 -7.66839 0.00000 0.00000
23 5PX 0.00000 0.00000 0.00000 0.12641 0.00000
24 5PY -0.12174 0.00000 0.00000 0.00000 0.12641
25 5PZ 0.00000 0.13477 0.07150 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 -1.03814 0.00000
27 6PY 0.86838 0.00000 0.00000 0.00000 -1.03814
28 6PZ 0.00000 -0.84079 -1.63117 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 0.99256 0.00000
30 7PY -0.56386 0.00000 0.00000 0.00000 0.99256
31 7PZ 0.00000 0.73102 -2.33930 0.00000 0.00000
32 8D 0 0.00000 0.11649 -0.33764 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.15665 0.00000
34 8D-1 0.01578 0.00000 0.00000 0.00000 0.15665
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(DLTG)-- (DLTG)-- (SGU)--V (PIU)--V (PIU)--V
Eigenvalues -- 0.26036 0.26036 0.26483 0.28154 0.28154
1 1 Na 1S 0.00000 0.00000 -0.01842 0.00000 0.00000
2 2S 0.00000 0.00000 0.01839 0.00000 0.00000
3 3S 0.00000 0.00000 -0.90980 0.00000 0.00000
4 4S 0.00000 0.00000 4.49113 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.01265 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.01265
7 5PZ 0.00000 0.00000 -0.07461 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.27202 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.27202
10 6PZ 0.00000 0.00000 0.16891 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.10530 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.10530
13 7PZ 0.00000 0.00000 -1.76889 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.66527 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.61580 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.61580
17 8D+2 0.00000 0.64385 0.00000 0.00000 0.00000
18 8D-2 0.64385 0.00000 0.00000 0.00000 0.00000
19 2 Na 1S 0.00000 0.00000 0.01842 0.00000 0.00000
20 2S 0.00000 0.00000 -0.01839 0.00000 0.00000
21 3S 0.00000 0.00000 0.90980 0.00000 0.00000
22 4S 0.00000 0.00000 -4.49113 0.00000 0.00000
23 5PX 0.00000 0.00000 0.00000 -0.01265 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 -0.01265
25 5PZ 0.00000 0.00000 -0.07461 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 0.27202 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.27202
28 6PZ 0.00000 0.00000 0.16891 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 -0.10530 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 -0.10530
31 7PZ 0.00000 0.00000 -1.76889 0.00000 0.00000
32 8D 0 0.00000 0.00000 -0.66527 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 -0.61580 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 -0.61580
35 8D+2 0.00000 0.64385 0.00000 0.00000 0.00000
36 8D-2 0.64385 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V
Eigenvalues -- 0.32304 0.32304 0.36917 0.42382 0.42382
1 1 Na 1S 0.00000 0.00000 0.00204 0.00000 0.00000
2 2S 0.00000 0.00000 -0.11274 0.00000 0.00000
3 3S 0.00000 0.00000 -0.73621 0.00000 0.00000
4 4S 0.00000 0.00000 0.43613 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.04849 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.04849
7 5PZ 0.00000 0.00000 0.07235 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.80106 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.80106
10 6PZ 0.00000 0.00000 0.03097 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.04597 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.04597
13 7PZ 0.00000 0.00000 -0.38620 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.81306 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 1.22405 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 1.22405
17 8D+2 0.00000 0.79362 0.00000 0.00000 0.00000
18 8D-2 0.79362 0.00000 0.00000 0.00000 0.00000
19 2 Na 1S 0.00000 0.00000 0.00204 0.00000 0.00000
20 2S 0.00000 0.00000 -0.11274 0.00000 0.00000
21 3S 0.00000 0.00000 -0.73621 0.00000 0.00000
22 4S 0.00000 0.00000 0.43613 0.00000 0.00000
23 5PX 0.00000 0.00000 0.00000 -0.04849 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 -0.04849
25 5PZ 0.00000 0.00000 -0.07235 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 0.80106 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.80106
28 6PZ 0.00000 0.00000 -0.03097 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 0.04597 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.04597
31 7PZ 0.00000 0.00000 0.38620 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.81306 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 1.22405 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 1.22405
35 8D+2 0.00000 -0.79362 0.00000 0.00000 0.00000
36 8D-2 -0.79362 0.00000 0.00000 0.00000 0.00000
36
(SGU)--V
Eigenvalues -- 0.77352
1 1 Na 1S 0.03605
2 2S 0.43097
3 3S 5.55578
4 4S 0.25045
5 5PX 0.00000
6 5PY 0.00000
7 5PZ 0.04209
8 6PX 0.00000
9 6PY 0.00000
10 6PZ -5.53131
11 7PX 0.00000
12 7PY 0.00000
13 7PZ 0.20666
14 8D 0 2.40588
15 8D+1 0.00000
16 8D-1 0.00000
17 8D+2 0.00000
18 8D-2 0.00000
19 2 Na 1S -0.03605
20 2S -0.43097
21 3S -5.55578
22 4S -0.25045
23 5PX 0.00000
24 5PY 0.00000
25 5PZ 0.04209
26 6PX 0.00000
27 6PY 0.00000
28 6PZ -5.53131
29 7PX 0.00000
30 7PY 0.00000
31 7PZ 0.20666
32 8D 0 -2.40588
33 8D+1 0.00000
34 8D-1 0.00000
35 8D+2 0.00000
36 8D-2 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Na 1S 1.06603
2 2S -0.26799 1.08921
3 3S 0.00300 -0.03115 0.10411
4 4S 0.01103 -0.05444 0.07879 0.06086
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99741
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00103 -0.00505 0.01992 0.00701 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00870
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00025 0.00442 -0.02047 -0.01539 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00269
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00162 0.00667 -0.00503 -0.00401 0.00000
14 8D 0 -0.00057 0.00078 0.00359 0.00261 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00068
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Na 1S 0.00077 -0.00407 0.01150 0.00385 0.00000
20 2S -0.00407 0.02321 -0.05904 -0.02845 0.00000
21 3S 0.01150 -0.05904 0.10315 0.07949 0.00000
22 4S 0.00385 -0.02845 0.07949 0.06022 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 -0.00041
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ -0.00066 0.00452 -0.00464 -0.00837 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00014
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00380 -0.01587 0.02012 0.01568 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00076
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ -0.00070 0.00149 0.00523 0.00382 0.00000
32 8D 0 0.00096 -0.00343 0.00339 0.00272 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00045
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.99741
7 5PZ 0.00000 0.99829
8 6PX 0.00000 0.00000 0.00008
9 6PY 0.00870 0.00000 0.00000 0.00008
10 6PZ 0.00000 0.00129 0.00000 0.00000 0.00410
11 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000
12 7PY -0.00269 0.00000 0.00000 -0.00002 0.00000
13 7PZ 0.00000 -0.00269 0.00000 0.00000 0.00095
14 8D 0 0.00000 0.00303 0.00000 0.00000 -0.00072
15 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000
16 8D-1 0.00068 0.00000 0.00000 0.00001 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Na 1S 0.00000 0.00066 0.00000 0.00000 -0.00380
20 2S 0.00000 -0.00452 0.00000 0.00000 0.01587
21 3S 0.00000 0.00464 0.00000 0.00000 -0.02012
22 4S 0.00000 0.00837 0.00000 0.00000 -0.01568
23 5PX 0.00000 0.00000 0.00014 0.00000 0.00000
24 5PY -0.00041 0.00000 0.00000 0.00014 0.00000
25 5PZ 0.00000 0.00098 0.00000 0.00000 -0.00445
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00014 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 -0.00445 0.00000 0.00000 -0.00397
29 7PX 0.00000 0.00000 0.00001 0.00000 0.00000
30 7PY 0.00076 0.00000 0.00000 0.00001 0.00000
31 7PZ 0.00000 0.00169 0.00000 0.00000 -0.00103
32 8D 0 0.00000 -0.00281 0.00000 0.00000 -0.00065
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00045 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00001
12 7PY 0.00000 0.00001
13 7PZ 0.00000 0.00000 0.00029
14 8D 0 0.00000 0.00000 -0.00016 0.00014
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Na 1S 0.00000 0.00000 0.00070 0.00096 0.00000
20 2S 0.00000 0.00000 -0.00149 -0.00343 0.00000
21 3S 0.00000 0.00000 -0.00523 0.00339 0.00000
22 4S 0.00000 0.00000 -0.00382 0.00272 0.00000
23 5PX 0.00076 0.00000 0.00000 0.00000 -0.00045
24 5PY 0.00000 0.00076 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00169 0.00281 0.00000
26 6PX 0.00001 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00001 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 -0.00103 0.00065 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 -0.00023 0.00019 0.00000
32 8D 0 0.00000 0.00000 -0.00019 0.00009 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 Na 1S 0.00000 0.00000 0.00000 1.06603
20 2S 0.00000 0.00000 0.00000 -0.26799 1.08921
21 3S 0.00000 0.00000 0.00000 0.00300 -0.03115
22 4S 0.00000 0.00000 0.00000 0.01103 -0.05444
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY -0.00045 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 -0.00103 0.00505
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 -0.00025 -0.00442
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00162 -0.00667
32 8D 0 0.00000 0.00000 0.00000 -0.00057 0.00078
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.10411
22 4S 0.07879 0.06086
23 5PX 0.00000 0.00000 0.99741
24 5PY 0.00000 0.00000 0.00000 0.99741
25 5PZ -0.01992 -0.00701 0.00000 0.00000 0.99829
26 6PX 0.00000 0.00000 0.00870 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00870 0.00000
28 6PZ 0.02047 0.01539 0.00000 0.00000 0.00129
29 7PX 0.00000 0.00000 -0.00269 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 -0.00269 0.00000
31 7PZ 0.00503 0.00401 0.00000 0.00000 -0.00269
32 8D 0 0.00359 0.00261 0.00000 0.00000 -0.00303
33 8D+1 0.00000 0.00000 -0.00068 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 -0.00068 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 6PX 0.00008
27 6PY 0.00000 0.00008
28 6PZ 0.00000 0.00000 0.00410
29 7PX -0.00002 0.00000 0.00000 0.00001
30 7PY 0.00000 -0.00002 0.00000 0.00000 0.00001
31 7PZ 0.00000 0.00000 0.00095 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.00072 0.00000 0.00000
33 8D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 7PZ 0.00029
32 8D 0 0.00016 0.00014
33 8D+1 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36
36 8D-2 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Na 1S 1.06603
2 2S -0.26799 1.08921
3 3S 0.00300 -0.03115 0.10411
4 4S 0.01103 -0.05444 0.07879 0.06086
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99741
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00103 -0.00505 0.01992 0.00701 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00870
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00025 0.00442 -0.02047 -0.01539 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00269
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00162 0.00667 -0.00503 -0.00401 0.00000
14 8D 0 -0.00057 0.00078 0.00359 0.00261 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00068
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Na 1S 0.00077 -0.00407 0.01150 0.00385 0.00000
20 2S -0.00407 0.02321 -0.05904 -0.02845 0.00000
21 3S 0.01150 -0.05904 0.10315 0.07949 0.00000
22 4S 0.00385 -0.02845 0.07949 0.06022 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 -0.00041
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ -0.00066 0.00452 -0.00464 -0.00837 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00014
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00380 -0.01587 0.02012 0.01568 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00076
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ -0.00070 0.00149 0.00523 0.00382 0.00000
32 8D 0 0.00096 -0.00343 0.00339 0.00272 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00045
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.99741
7 5PZ 0.00000 0.99829
8 6PX 0.00000 0.00000 0.00008
9 6PY 0.00870 0.00000 0.00000 0.00008
10 6PZ 0.00000 0.00129 0.00000 0.00000 0.00410
11 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000
12 7PY -0.00269 0.00000 0.00000 -0.00002 0.00000
13 7PZ 0.00000 -0.00269 0.00000 0.00000 0.00095
14 8D 0 0.00000 0.00303 0.00000 0.00000 -0.00072
15 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000
16 8D-1 0.00068 0.00000 0.00000 0.00001 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Na 1S 0.00000 0.00066 0.00000 0.00000 -0.00380
20 2S 0.00000 -0.00452 0.00000 0.00000 0.01587
21 3S 0.00000 0.00464 0.00000 0.00000 -0.02012
22 4S 0.00000 0.00837 0.00000 0.00000 -0.01568
23 5PX 0.00000 0.00000 0.00014 0.00000 0.00000
24 5PY -0.00041 0.00000 0.00000 0.00014 0.00000
25 5PZ 0.00000 0.00098 0.00000 0.00000 -0.00445
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00014 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 -0.00445 0.00000 0.00000 -0.00397
29 7PX 0.00000 0.00000 0.00001 0.00000 0.00000
30 7PY 0.00076 0.00000 0.00000 0.00001 0.00000
31 7PZ 0.00000 0.00169 0.00000 0.00000 -0.00103
32 8D 0 0.00000 -0.00281 0.00000 0.00000 -0.00065
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00045 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00001
12 7PY 0.00000 0.00001
13 7PZ 0.00000 0.00000 0.00029
14 8D 0 0.00000 0.00000 -0.00016 0.00014
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Na 1S 0.00000 0.00000 0.00070 0.00096 0.00000
20 2S 0.00000 0.00000 -0.00149 -0.00343 0.00000
21 3S 0.00000 0.00000 -0.00523 0.00339 0.00000
22 4S 0.00000 0.00000 -0.00382 0.00272 0.00000
23 5PX 0.00076 0.00000 0.00000 0.00000 -0.00045
24 5PY 0.00000 0.00076 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00169 0.00281 0.00000
26 6PX 0.00001 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00001 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 -0.00103 0.00065 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 -0.00023 0.00019 0.00000
32 8D 0 0.00000 0.00000 -0.00019 0.00009 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 Na 1S 0.00000 0.00000 0.00000 1.06603
20 2S 0.00000 0.00000 0.00000 -0.26799 1.08921
21 3S 0.00000 0.00000 0.00000 0.00300 -0.03115
22 4S 0.00000 0.00000 0.00000 0.01103 -0.05444
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY -0.00045 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 -0.00103 0.00505
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 -0.00025 -0.00442
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00162 -0.00667
32 8D 0 0.00000 0.00000 0.00000 -0.00057 0.00078
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.10411
22 4S 0.07879 0.06086
23 5PX 0.00000 0.00000 0.99741
24 5PY 0.00000 0.00000 0.00000 0.99741
25 5PZ -0.01992 -0.00701 0.00000 0.00000 0.99829
26 6PX 0.00000 0.00000 0.00870 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00870 0.00000
28 6PZ 0.02047 0.01539 0.00000 0.00000 0.00129
29 7PX 0.00000 0.00000 -0.00269 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 -0.00269 0.00000
31 7PZ 0.00503 0.00401 0.00000 0.00000 -0.00269
32 8D 0 0.00359 0.00261 0.00000 0.00000 -0.00303
33 8D+1 0.00000 0.00000 -0.00068 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 -0.00068 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 6PX 0.00008
27 6PY 0.00000 0.00008
28 6PZ 0.00000 0.00000 0.00410
29 7PX -0.00002 0.00000 0.00000 0.00001
30 7PY 0.00000 -0.00002 0.00000 0.00000 0.00001
31 7PZ 0.00000 0.00000 0.00095 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.00072 0.00000 0.00000
33 8D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 7PZ 0.00029
32 8D 0 0.00016 0.00014
33 8D+1 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36
36 8D-2 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Na 1S 2.13207
2 2S -0.13291 2.17843
3 3S 0.00002 -0.01039 0.20822
4 4S 0.00044 -0.01845 0.13830 0.12172
5 5PX 0.00000 0.00000 0.00000 0.00000 1.99482
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00269
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00024
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Na 1S 0.00000 0.00000 0.00016 0.00007 0.00000
20 2S 0.00000 0.00000 -0.00709 -0.00466 0.00000
21 3S 0.00016 -0.00709 0.08714 0.08270 0.00000
22 4S 0.00007 -0.00466 0.08270 0.08283 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 -0.00034 -0.00036 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00001
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00012 -0.00412 0.02022 0.01128 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00004
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ -0.00002 0.00039 0.00646 0.00462 0.00000
32 8D 0 0.00004 -0.00104 0.00185 0.00056 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00004
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 1.99482
7 5PZ 0.00000 1.99659
8 6PX 0.00000 0.00000 0.00015
9 6PY 0.00269 0.00000 0.00000 0.00015
10 6PZ 0.00000 0.00040 0.00000 0.00000 0.00820
11 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000
12 7PY -0.00024 0.00000 0.00000 -0.00003 0.00000
13 7PZ 0.00000 -0.00024 0.00000 0.00000 0.00127
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00012
20 2S 0.00000 0.00000 0.00000 0.00000 -0.00412
21 3S 0.00000 -0.00034 0.00000 0.00000 0.02022
22 4S 0.00000 -0.00036 0.00000 0.00000 0.01128
23 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00001 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00059
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00001 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00059 0.00000 0.00000 0.00307
29 7PX 0.00000 0.00000 0.00001 0.00000 0.00000
30 7PY 0.00004 0.00000 0.00000 0.00001 0.00000
31 7PZ 0.00000 -0.00002 0.00000 0.00000 0.00001
32 8D 0 0.00000 0.00053 0.00000 0.00000 0.00016
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00004 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00002
12 7PY 0.00000 0.00002
13 7PZ 0.00000 0.00000 0.00058
14 8D 0 0.00000 0.00000 0.00000 0.00029
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Na 1S 0.00000 0.00000 -0.00002 0.00004 0.00000
20 2S 0.00000 0.00000 0.00039 -0.00104 0.00000
21 3S 0.00000 0.00000 0.00646 0.00185 0.00000
22 4S 0.00000 0.00000 0.00462 0.00056 0.00000
23 5PX 0.00004 0.00000 0.00000 0.00000 0.00004
24 5PY 0.00000 0.00004 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 -0.00002 0.00053 0.00000
26 6PX 0.00001 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00001 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00001 0.00016 0.00000
29 7PX -0.00001 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 -0.00001 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 -0.00011 -0.00003 0.00000
32 8D 0 0.00000 0.00000 -0.00003 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 Na 1S 0.00000 0.00000 0.00000 2.13207
20 2S 0.00000 0.00000 0.00000 -0.13291 2.17843
21 3S 0.00000 0.00000 0.00000 0.00002 -0.01039
22 4S 0.00000 0.00000 0.00000 0.00044 -0.01845
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00004 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.20822
22 4S 0.13830 0.12172
23 5PX 0.00000 0.00000 1.99482
24 5PY 0.00000 0.00000 0.00000 1.99482
25 5PZ 0.00000 0.00000 0.00000 0.00000 1.99659
26 6PX 0.00000 0.00000 0.00269 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00269 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00040
29 7PX 0.00000 0.00000 -0.00024 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 -0.00024 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00024
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 6PX 0.00015
27 6PY 0.00000 0.00015
28 6PZ 0.00000 0.00000 0.00820
29 7PX -0.00003 0.00000 0.00000 0.00002
30 7PY 0.00000 -0.00003 0.00000 0.00000 0.00002
31 7PZ 0.00000 0.00000 0.00127 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 7PZ 0.00058
32 8D 0 0.00000 0.00029
33 8D+1 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36
36 8D-2 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Na 1S 1.99998 0.99999 0.99999 0.00000
2 2S 2.00016 1.00008 1.00008 0.00000
3 3S 0.52724 0.26362 0.26362 0.00000
4 4S 0.41905 0.20952 0.20952 0.00000
5 5PX 1.99735 0.99868 0.99868 0.00000
6 5PY 1.99735 0.99868 0.99868 0.00000
7 5PZ 1.99713 0.99857 0.99857 0.00000
8 6PX 0.00283 0.00141 0.00141 0.00000
9 6PY 0.00283 0.00141 0.00141 0.00000
10 6PZ 0.04120 0.02060 0.02060 0.00000
11 7PX -0.00022 -0.00011 -0.00011 0.00000
12 7PY -0.00022 -0.00011 -0.00011 0.00000
13 7PZ 0.01290 0.00645 0.00645 0.00000
14 8D 0 0.00234 0.00117 0.00117 0.00000
15 8D+1 0.00004 0.00002 0.00002 0.00000
16 8D-1 0.00004 0.00002 0.00002 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 2 Na 1S 1.99998 0.99999 0.99999 0.00000
20 2S 2.00016 1.00008 1.00008 0.00000
21 3S 0.52724 0.26362 0.26362 0.00000
22 4S 0.41905 0.20952 0.20952 0.00000
23 5PX 1.99735 0.99868 0.99868 0.00000
24 5PY 1.99735 0.99868 0.99868 0.00000
25 5PZ 1.99713 0.99857 0.99857 0.00000
26 6PX 0.00283 0.00141 0.00141 0.00000
27 6PY 0.00283 0.00141 0.00141 0.00000
28 6PZ 0.04120 0.02060 0.02060 0.00000
29 7PX -0.00022 -0.00011 -0.00011 0.00000
30 7PY -0.00022 -0.00011 -0.00011 0.00000
31 7PZ 0.01290 0.00645 0.00645 0.00000
32 8D 0 0.00234 0.00117 0.00117 0.00000
33 8D+1 0.00004 0.00002 0.00002 0.00000
34 8D-1 0.00004 0.00002 0.00002 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Na 10.602616 0.397384
2 Na 0.397384 10.602616
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>= 222.4319
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= -24.5460 YY= -24.5460 ZZ= -9.9509
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.8650 YY= -4.8650 ZZ= 9.7301
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= -118.5216 YYYY= -118.5216 ZZZZ= -256.0022 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -39.5072 XXZZ= -68.9046 YYZZ= -68.9046
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.123758730448D+01 E-N=-8.223267297123D+02 KE= 3.237631256312D+02
Symmetry AG KE= 1.386060772981D+02
Symmetry B1G KE= 1.228109671276D-36
Symmetry B2G KE= 1.178351559852D+01
Symmetry B3G KE= 1.178351559852D+01
Symmetry AU KE= 2.209604798731D-36
Symmetry B1U KE= 1.380433271590D+02
Symmetry B2U KE= 1.177334498849D+01
Symmetry B3U KE= 1.177334498849D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (SGU)--O -40.459997 56.272179
2 (SGG)--O -40.459995 56.271857
3 (SGG)--O -2.781486 6.840917
4 (SGU)--O -2.781357 6.847326
5 (SGG)--O -1.503292 5.872943
6 (PIU)--O -1.501716 5.886672
7 (PIU)--O -1.501716 5.886672
8 (PIG)--O -1.501376 5.891758
9 (PIG)--O -1.501376 5.891758
10 (SGU)--O -1.501055 5.902158
11 (SGG)--O -0.166475 0.317321
12 (SGU)--V 0.004775 0.133807
13 (PIU)--V 0.028656 0.074253
14 (PIU)--V 0.028656 0.074253
15 (SGG)--V 0.041094 0.093387
16 (PIG)--V 0.056302 0.071760
17 (PIG)--V 0.056302 0.071760
18 (SGU)--V 0.070449 0.226641
19 (SGG)--V 0.116522 0.214174
20 (PIU)--V 0.149057 0.370600
21 (PIU)--V 0.149057 0.370600
22 (SGG)--V 0.160760 0.443859
23 (SGU)--V 0.174544 0.310118
24 (PIG)--V 0.194384 0.434186
25 (PIG)--V 0.194384 0.434186
26 (DLTG)--V 0.260361 0.314289
27 (DLTG)--V 0.260361 0.314289
28 (SGU)--V 0.264832 0.444234
29 (PIU)--V 0.281541 0.353364
30 (PIU)--V 0.281541 0.353364
31 (DLTU)--V 0.323040 0.380449
32 (DLTU)--V 0.323040 0.380449
33 (SGG)--V 0.369175 0.529643
34 (PIG)--V 0.423816 0.516483
35 (PIG)--V 0.423816 0.516483
36 (SGU)--V 0.773524 0.948733
Total kinetic energy from orbitals= 3.237631256312D+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 Tue Mar 26 00:03:06 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Na2\LOOS\26-Mar-2019\0\\
#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Na,1,3.0149584\\Vers
ion=ES64L-G09RevD.01\State=1-SGG\HF=-323.7040564\MP2=-323.7213165\MP3=
-323.7266682\PUHF=-323.7040564\PMP2-0=-323.7213165\MP4SDQ=-323.7288074
\CCSD=-323.7304327\CCSD(T)=-323.7304327\RMSD=4.304e-09\PG=D*H [C*(Na1.
Na1)]\\@
THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE;
ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C.
EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL
THE REST IS POETRY, IMAGINATION. -- MAX PLANCK
Job cpu time: 0 days 0 hours 0 minutes 3.4 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:03:06 2019.
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