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srDFT_G2/G09/Small_core/Atoms/cvtz/Na.out

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CVXZ
2019-04-09 14:00:19 +02:00
Entering Gaussian System, Link 0=g09
Input=Na.inp
Output=Na.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44025/Gau-35661.inp" -scrdir="/mnt/beegfs/tmpdir/44025/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35662.
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
9-Apr-2019
******************************************
---------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint
---------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Apr 9 11:14:02 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Na
NAtoms= 1 NQM= 1 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
IAtWgt= 23
AtmWgt= 22.9897697
NucSpn= 3
AtZEff= 0.0000000
NQMom= 10.4000000
NMagM= 2.2175200
AtZNuc= 11.0000000
Leave Link 101 at Tue Apr 9 11:14:02 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
---------------------------------------------------------------------
Stoichiometry Na(2)
Framework group OH[O(Na)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 11 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Tue Apr 9 11:14:02 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
General basis read from cards: (5D, 7F)
Centers: 1
S 14 1.00
Exponent= 4.2300000000D+05 Coefficients= 1.8061800000D-05
Exponent= 6.3340000000D+04 Coefficients= 1.4043000000D-04
Exponent= 1.4410000000D+04 Coefficients= 7.3843800000D-04
Exponent= 4.0770000000D+03 Coefficients= 3.1118200000D-03
Exponent= 1.3280000000D+03 Coefficients= 1.1208100000D-02
Exponent= 4.7860000000D+02 Coefficients= 3.5282800000D-02
Exponent= 1.8620000000D+02 Coefficients= 9.5989700000D-02
Exponent= 7.6920000000D+01 Coefficients= 2.1373500000D-01
Exponent= 3.3320000000D+01 Coefficients= 3.4868800000D-01
Exponent= 1.5000000000D+01 Coefficients= 3.2456600000D-01
Exponent= 6.8690000000D+00 Coefficients= 1.1263300000D-01
Exponent= 2.6830000000D+00 Coefficients= 7.0679700000D-03
Exponent= 1.1090000000D+00 Coefficients= 5.9801000000D-04
Exponent= 6.0150000000D-02 Coefficients= -5.3087000000D-06
S 14 1.00
Exponent= 4.2300000000D+05 Coefficients= -4.4065300000D-06
Exponent= 6.3340000000D+04 Coefficients= -3.4344300000D-05
Exponent= 1.4410000000D+04 Coefficients= -1.8011400000D-04
Exponent= 4.0770000000D+03 Coefficients= -7.6390000000D-04
Exponent= 1.3280000000D+03 Coefficients= -2.7524800000D-03
Exponent= 4.7860000000D+02 Coefficients= -8.8601600000D-03
Exponent= 1.8620000000D+02 Coefficients= -2.4793900000D-02
Exponent= 7.6920000000D+01 Coefficients= -6.0599500000D-02
Exponent= 3.3320000000D+01 Coefficients= -1.1644600000D-01
Exponent= 1.5000000000D+01 Coefficients= -1.6243700000D-01
Exponent= 6.8690000000D+00 Coefficients= -4.3889100000D-02
Exponent= 2.6830000000D+00 Coefficients= 3.3791700000D-01
Exponent= 1.1090000000D+00 Coefficients= 5.6134700000D-01
Exponent= 6.0150000000D-02 Coefficients= 4.0675400000D-03
S 14 1.00
Exponent= 4.2300000000D+05 Coefficients= 6.6301900000D-07
Exponent= 6.3340000000D+04 Coefficients= 5.1576900000D-06
Exponent= 1.4410000000D+04 Coefficients= 2.7125000000D-05
Exponent= 4.0770000000D+03 Coefficients= 1.1463500000D-04
Exponent= 1.3280000000D+03 Coefficients= 4.1511800000D-04
Exponent= 4.7860000000D+02 Coefficients= 1.3297800000D-03
Exponent= 1.8620000000D+02 Coefficients= 3.7559500000D-03
Exponent= 7.6920000000D+01 Coefficients= 9.1402500000D-03
Exponent= 3.3320000000D+01 Coefficients= 1.7985900000D-02
Exponent= 1.5000000000D+01 Coefficients= 2.5147700000D-02
Exponent= 6.8690000000D+00 Coefficients= 7.6352200000D-03
Exponent= 2.6830000000D+00 Coefficients= -6.1458900000D-02
Exponent= 1.1090000000D+00 Coefficients= -1.1572100000D-01
Exponent= 6.0150000000D-02 Coefficients= 6.2640600000D-01
S 1 1.00
Exponent= 4.5400000000D-01 Coefficients= 1.0000000000D+00
S 1 1.00
Exponent= 2.3820000000D-02 Coefficients= 1.0000000000D+00
S 1 1.00
Exponent= 4.1890000000D+00 Coefficients= 1.0000000000D+00
S 1 1.00
Exponent= 6.2600000000D-01 Coefficients= 1.0000000000D+00
P 8 1.00
Exponent= 2.4330000000D+02 Coefficients= 2.2439200000D-03
Exponent= 5.7390000000D+01 Coefficients= 1.7399700000D-02
Exponent= 1.8100000000D+01 Coefficients= 7.7412500000D-02
Exponent= 6.5750000000D+00 Coefficients= 2.1910200000D-01
Exponent= 2.5210000000D+00 Coefficients= 3.7852200000D-01
Exponent= 9.6070000000D-01 Coefficients= 3.9490200000D-01
Exponent= 3.5120000000D-01 Coefficients= 1.6042400000D-01
Exponent= 9.8270000000D-02 Coefficients= 2.3331100000D-03
P 8 1.00
Exponent= 2.4330000000D+02 Coefficients= -2.2240100000D-04
Exponent= 5.7390000000D+01 Coefficients= -1.7427700000D-03
Exponent= 1.8100000000D+01 Coefficients= -7.7545600000D-03
Exponent= 6.5750000000D+00 Coefficients= -2.2518700000D-02
Exponent= 2.5210000000D+00 Coefficients= -3.8433000000D-02
Exponent= 9.6070000000D-01 Coefficients= -4.5017700000D-02
Exponent= 3.5120000000D-01 Coefficients= -1.9213200000D-02
Exponent= 9.8270000000D-02 Coefficients= 1.8269700000D-01
P 1 1.00
Exponent= 3.7340000000D-02 Coefficients= 1.0000000000D+00
P 1 1.00
Exponent= 1.5000000000D-02 Coefficients= 1.0000000000D+00
P 1 1.00
Exponent= 1.5690000000D+00 Coefficients= 1.0000000000D+00
P 1 1.00
Exponent= 5.1200000000D-01 Coefficients= 1.0000000000D+00
D 1 1.00
Exponent= 1.3670000000D-01 Coefficients= 1.0000000000D+00
D 1 1.00
Exponent= 6.3600000000D-02 Coefficients= 1.0000000000D+00
D 1 1.00
Exponent= 5.4040000000D+00 Coefficients= 1.0000000000D+00
D 1 1.00
Exponent= 1.5300000000D+00 Coefficients= 1.0000000000D+00
F 1 1.00
Exponent= 1.3970000000D-01 Coefficients= 1.0000000000D+00
F 1 1.00
Exponent= 3.4650000000D+00 Coefficients= 1.0000000000D+00
****
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 13 primitive shells out of 72 were deleted.
AO basis set (Overlap normalization):
Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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 0.000000000000
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 0.000000000000
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 0.000000000000
0.4540000000D+00 0.1000000000D+01
Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.2382000000D-01 0.1000000000D+01
Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
0.4189000000D+01 0.1000000000D+01
Atom Na1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000
0.6260000000D+00 0.1000000000D+01
Atom Na1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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 9 P 7 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000
0.3734000000D-01 0.1000000000D+01
Atom Na1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000
0.1500000000D-01 0.1000000000D+01
Atom Na1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000
0.1569000000D+01 0.1000000000D+01
Atom Na1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000
0.5120000000D+00 0.1000000000D+01
Atom Na1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000
0.1367000000D+00 0.1000000000D+01
Atom Na1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000
0.6360000000D-01 0.1000000000D+01
Atom Na1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000
0.5404000000D+01 0.1000000000D+01
Atom Na1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000
0.1530000000D+01 0.1000000000D+01
Atom Na1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000
0.1397000000D+00 0.1000000000D+01
Atom Na1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000
0.3465000000D+01 0.1000000000D+01
There are 19 symmetry adapted cartesian basis functions of AG symmetry.
There are 4 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 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 12 symmetry adapted cartesian basis functions of B1U symmetry.
There are 12 symmetry adapted cartesian basis functions of B2U symmetry.
There are 12 symmetry adapted cartesian basis functions of B3U symmetry.
There are 15 symmetry adapted basis functions of AG symmetry.
There are 4 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 2 symmetry adapted basis functions of AU symmetry.
There are 10 symmetry adapted basis functions of B1U symmetry.
There are 10 symmetry adapted basis functions of B2U symmetry.
There are 10 symmetry adapted basis functions of B3U symmetry.
59 basis functions, 133 primitive gaussians, 69 cartesian basis functions
6 alpha electrons 5 beta electrons
nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 SFac= 1.00D+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 Apr 9 11:14:02 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 59 RedAO= T EigKep= 5.00D-03 NBF= 15 4 4 4 2 10 10 10
NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 4 4 4 2 10 10 10
Leave Link 302 at Tue Apr 9 11:14:02 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Apr 9 11:14:03 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= -161.642717166155
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G)
(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U)
(T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U)
(A2U) (?A) (?A) (?A) (?A) (?A) (?A) (T2G) (T2G)
(T2G) (EG) (EG) (A1G)
The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Tue Apr 9 11:14:03 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=3597354.
IVT= 34662 IEndB= 34662 NGot= 33554432 MDV= 33099580
LenX= 33099580 LenY= 33094378
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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -161.837482354762
DIIS: error= 1.06D-01 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -161.837482354762 IErMin= 1 ErrMin= 1.06D-01
ErrMax= 1.06D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-01 BMatP= 1.59D-01
IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.091 Goal= None Shift= 0.000
GapD= 0.091 DampG=0.500 DampE=0.250 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=2.38D-03 MaxDP=6.54D-02 OVMax= 2.69D-02
Cycle 2 Pass 1 IDiag 1:
E= -161.842600903279 Delta-E= -0.005118548516 Rises=F Damp=T
DIIS: error= 7.85D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -161.842600903279 IErMin= 2 ErrMin= 7.85D-02
ErrMax= 7.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-02 BMatP= 1.59D-01
IDIUse=3 WtCom= 2.15D-01 WtEn= 7.85D-01
Coeff-Com: -0.296D+01 0.396D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.636D+00 0.164D+01
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=1.82D-03 MaxDP=4.70D-02 DE=-5.12D-03 OVMax= 4.46D-03
Cycle 3 Pass 1 IDiag 1:
E= -161.857754730656 Delta-E= -0.015153827377 Rises=F Damp=F
DIIS: error= 5.43D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -161.857754730656 IErMin= 3 ErrMin= 5.43D-03
ErrMax= 5.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-04 BMatP= 9.04D-02
IDIUse=3 WtCom= 9.46D-01 WtEn= 5.43D-02
Coeff-Com: 0.240D+01-0.323D+01 0.183D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.227D+01-0.306D+01 0.179D+01
Gap= 0.072 Goal= None Shift= 0.000
RMSDP=8.73D-04 MaxDP=2.27D-02 DE=-1.52D-02 OVMax= 1.57D-02
Cycle 4 Pass 1 IDiag 1:
E= -161.857987767986 Delta-E= -0.000233037330 Rises=F Damp=F
DIIS: error= 7.86D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -161.857987767986 IErMin= 4 ErrMin= 7.86D-04
ErrMax= 7.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-06 BMatP= 8.57D-04
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03
Coeff-Com: 0.418D+00-0.563D+00 0.318D+00 0.827D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.415D+00-0.559D+00 0.315D+00 0.829D+00
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=1.77D-04 MaxDP=5.97D-03 DE=-2.33D-04 OVMax= 2.08D-03
Cycle 5 Pass 1 IDiag 1:
E= -161.857996233398 Delta-E= -0.000008465412 Rises=F Damp=F
DIIS: error= 2.29D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -161.857996233398 IErMin= 5 ErrMin= 2.29D-04
ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-07 BMatP= 5.94D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03
Coeff-Com: 0.598D-01-0.799D-01 0.385D-01-0.296D+00 0.128D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.596D-01-0.797D-01 0.384D-01-0.296D+00 0.128D+01
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=6.17D-05 MaxDP=1.95D-03 DE=-8.47D-06 OVMax= 9.07D-04
Cycle 6 Pass 1 IDiag 1:
E= -161.857997004270 Delta-E= -0.000000770872 Rises=F Damp=F
DIIS: error= 3.32D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -161.857997004270 IErMin= 6 ErrMin= 3.32D-05
ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 5.00D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.442D-02 0.583D-02-0.108D-02 0.450D-01-0.349D+00 0.130D+01
Coeff: -0.442D-02 0.583D-02-0.108D-02 0.450D-01-0.349D+00 0.130D+01
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=1.14D-05 MaxDP=3.35D-04 DE=-7.71D-07 OVMax= 1.91D-04
Cycle 7 Pass 1 IDiag 1:
E= -161.857997021054 Delta-E= -0.000000016784 Rises=F Damp=F
DIIS: error= 2.19D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -161.857997021054 IErMin= 7 ErrMin= 2.19D-06
ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-11 BMatP= 1.11D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.233D-03 0.323D-03-0.450D-03-0.325D-02 0.406D-01-0.151D+00
Coeff-Com: 0.111D+01
Coeff: -0.233D-03 0.323D-03-0.450D-03-0.325D-02 0.406D-01-0.151D+00
Coeff: 0.111D+01
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=6.54D-07 MaxDP=2.04D-05 DE=-1.68D-08 OVMax= 1.00D-05
Cycle 8 Pass 1 IDiag 1:
E= -161.857997021130 Delta-E= -0.000000000077 Rises=F Damp=F
DIIS: error= 1.22D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -161.857997021130 IErMin= 8 ErrMin= 1.22D-07
ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 5.16D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.426D-04 0.564D-04-0.806D-05 0.331D-03-0.305D-02 0.112D-01
Coeff-Com: -0.899D-01 0.108D+01
Coeff: -0.426D-04 0.564D-04-0.806D-05 0.331D-03-0.305D-02 0.112D-01
Coeff: -0.899D-01 0.108D+01
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=3.45D-08 MaxDP=1.03D-06 DE=-7.69D-11 OVMax= 5.57D-07
Cycle 9 Pass 1 IDiag 1:
E= -161.857997021131 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.24D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -161.857997021131 IErMin= 9 ErrMin= 2.24D-08
ErrMax= 2.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-15 BMatP= 1.71D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.170D-05 0.230D-05-0.198D-05-0.218D-05 0.847D-04 0.321D-04
Coeff-Com: 0.416D-02-0.917D-01 0.109D+01
Coeff: -0.170D-05 0.230D-05-0.198D-05-0.218D-05 0.847D-04 0.321D-04
Coeff: 0.416D-02-0.917D-01 0.109D+01
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=6.91D-09 MaxDP=2.07D-07 DE=-2.56D-13 OVMax= 1.12D-07
SCF Done: E(ROHF) = -161.857997021 A.U. after 9 cycles
NFock= 9 Conv=0.69D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.618523632247D+02 PE=-3.897216818162D+02 EE= 6.601132157041D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Tue Apr 9 11:14:04 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= 48 NOp2=8 NOpUse= 48 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
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 7.26D-05
Largest core mixing into a valence orbital is 1.38D-05
Largest valence mixing into a core orbital is 7.24D-05
Largest core mixing into a valence orbital is 1.36D-05
Range of M.O.s used for correlation: 2 59
NBasis= 59 NAE= 6 NBE= 5 NFC= 1 NFV= 0
NROrb= 58 NOA= 5 NOB= 4 NVA= 53 NVB= 54
**** Warning!!: The largest alpha MO coefficient is 0.12487927D+02
**** Warning!!: The largest beta MO coefficient is 0.12488261D+02
Singles contribution to E2= -0.3205188708D-04
Leave Link 801 at Tue Apr 9 11:14:04 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 5 LenV= 33239187
LASXX= 58806 LTotXX= 58806 LenRXX= 58806
LTotAB= 63703 MaxLAS= 700350 LenRXY= 700350
NonZer= 749070 LenScr= 1572864 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2332020
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 4 LenV= 33239187
LASXX= 47314 LTotXX= 47314 LenRXX= 560280
LTotAB= 42381 MaxLAS= 560280 LenRXY= 42381
NonZer= 599256 LenScr= 1441792 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2044453
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 4.
(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 = 0.3635939799D-02 E2= -0.3605786409D-01
alpha-beta T2 = 0.1744226603D-01 E2= -0.1953432253D+00
beta-beta T2 = 0.3158187774D-02 E2= -0.3401432950D-01
ANorm= 0.1012054053D+01
E2 = -0.2654474707D+00 EUMP2 = -0.16212344449188D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.16185799702D+03 E(PMP2)= -0.16212344449D+03
Leave Link 804 at Tue Apr 9 11:14:06 2019, MaxMem= 33554432 cpu: 1.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 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=3519160.
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= 1770 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= 56
NAB= 20 NAA= 10 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
MP4(R+Q)= 0.49417231D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 8.0248173D-03 conv= 1.00D-05.
RLE energy= -0.2640193964
E3= -0.35070681D-02 EROMP3= -0.16212695156D+03
E4(SDQ)= -0.76823969D-03 ROMP4(SDQ)= -0.16212771980D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.26401167 E(Corr)= -162.12200869
NORM(A)= 0.10118912D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 7.3507486D-02 conv= 1.00D-05.
RLE energy= -0.2644577840
DE(Corr)= -0.26746288 E(CORR)= -162.12545990 Delta=-3.45D-03
NORM(A)= 0.10119140D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 6.5180886D-02 conv= 1.00D-05.
RLE energy= -0.2673195392
DE(Corr)= -0.26770413 E(CORR)= -162.12570115 Delta=-2.41D-04
NORM(A)= 0.10123020D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 3.1018660D-02 conv= 1.00D-05.
RLE energy= -0.2710687631
DE(Corr)= -0.26871221 E(CORR)= -162.12670924 Delta=-1.01D-03
NORM(A)= 0.10132615D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.9095970D-02 conv= 1.00D-05.
RLE energy= -0.2694230575
DE(Corr)= -0.27019105 E(CORR)= -162.12818807 Delta=-1.48D-03
NORM(A)= 0.10128495D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 2.8746656D-03 conv= 1.00D-05.
RLE energy= -0.2696356478
DE(Corr)= -0.26955104 E(CORR)= -162.12754806 Delta= 6.40D-04
NORM(A)= 0.10129234D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 6.8050023D-05 conv= 1.00D-05.
RLE energy= -0.2696365887
DE(Corr)= -0.26963687 E(CORR)= -162.12763389 Delta=-8.58D-05
NORM(A)= 0.10129249D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.4379477D-05 conv= 1.00D-05.
RLE energy= -0.2696366950
DE(Corr)= -0.26963671 E(CORR)= -162.12763373 Delta= 1.54D-07
NORM(A)= 0.10129250D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 4.2480200D-06 conv= 1.00D-05.
RLE energy= -0.2696366983
DE(Corr)= -0.26963668 E(CORR)= -162.12763371 Delta= 2.75D-08
NORM(A)= 0.10129250D+01
CI/CC converged in 9 iterations to DelEn= 2.75D-08 Conv= 1.00D-07 ErrA1= 4.25D-06 Conv= 1.00D-05
Largest amplitude= 2.27D-02
Time for triples= 42.47 seconds.
T4(CCSD)= -0.33085640D-02
T5(CCSD)= 0.97093964D-04
CCSD(T)= -0.16213084518D+03
Discarding MO integrals.
Leave Link 913 at Tue Apr 9 11:18:09 2019, MaxMem= 33554432 cpu: 45.8
(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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG)
(T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (EG)
(T2G) (T2G) (EG) (T2G) (?A) (?A) (?A) (A2U) (?A)
(?A) (?A) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G)
(EG) (T2G) (A1G) (T1U) (T1U) (T1U) (?A) (?A) (?A)
(?A) (?A) (?A) (A2U) (T2G) (T2G) (T2G) (EG) (EG)
(A1G)
The electronic state is 2-A1G.
Alpha occ. eigenvalues -- -40.48087 -2.80108 -1.52005 -1.52005 -1.52005
Alpha occ. eigenvalues -- -0.18212
Alpha virt. eigenvalues -- 0.01844 0.01844 0.01844 0.08243 0.08243
Alpha virt. eigenvalues -- 0.08243 0.10066 0.16997 0.16997 0.16997
Alpha virt. eigenvalues -- 0.16997 0.16997 0.31240 0.31240 0.31240
Alpha virt. eigenvalues -- 0.52099 0.52099 0.52099 0.52099 0.52099
Alpha virt. eigenvalues -- 0.56367 0.56367 0.56367 0.56367 0.56367
Alpha virt. eigenvalues -- 0.56367 0.56367 0.99928 1.71587 1.71587
Alpha virt. eigenvalues -- 1.71587 3.49506 3.49506 3.49506 3.49506
Alpha virt. eigenvalues -- 3.49506 4.85218 8.38131 8.38131 8.38131
Alpha virt. eigenvalues -- 12.48520 12.48520 12.48520 12.48520 12.48520
Alpha virt. eigenvalues -- 12.48520 12.48520 14.69334 14.69334 14.69334
Alpha virt. eigenvalues -- 14.69334 14.69334 25.27069
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -40.48087 -2.80108 -1.52005 -1.52005 -1.52005
1 1 Na 1S 0.99975 -0.24546 0.00000 0.00000 0.00000
2 2S 0.00086 0.82053 0.00000 0.00000 0.00000
3 3S 0.00000 0.00413 0.00000 0.00000 0.00000
4 4S 0.00018 0.24459 0.00000 0.00000 0.00000
5 5S 0.00000 -0.00132 0.00000 0.00000 0.00000
6 6S 0.00000 0.00007 0.00000 0.00000 0.00000
7 7S 0.00004 0.00069 0.00000 0.00000 0.00000
8 8PX 0.00000 0.00000 0.00000 0.99940 0.00000
9 8PY 0.00000 0.00000 0.99940 0.00000 0.00000
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.99940
11 9PX 0.00000 0.00000 0.00000 0.00200 0.00000
12 9PY 0.00000 0.00000 0.00200 0.00000 0.00000
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00200
14 10PX 0.00000 0.00000 0.00000 0.00222 0.00000
15 10PY 0.00000 0.00000 0.00222 0.00000 0.00000
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00222
17 11PX 0.00000 0.00000 0.00000 -0.00087 0.00000
18 11PY 0.00000 0.00000 -0.00087 0.00000 0.00000
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00087
20 12PX 0.00000 0.00000 0.00000 -0.00024 0.00000
21 12PY 0.00000 0.00000 -0.00024 0.00000 0.00000
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00024
23 13PX 0.00000 0.00000 0.00000 0.00035 0.00000
24 13PY 0.00000 0.00000 0.00035 0.00000 0.00000
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00035
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(A1G)--O (T1U)--V (T1U)--V (T1U)--V (T1U)--V
Eigenvalues -- -0.18212 0.01844 0.01844 0.01844 0.08243
1 1 Na 1S 0.03676 0.00000 0.00000 0.00000 0.00000
2 2S -0.14732 0.00000 0.00000 0.00000 0.00000
3 3S 0.62295 0.00000 0.00000 0.00000 0.00000
4 4S -0.16174 0.00000 0.00000 0.00000 0.00000
5 5S 0.47461 0.00000 0.00000 0.00000 0.00000
6 6S 0.00009 0.00000 0.00000 0.00000 0.00000
7 7S 0.00308 0.00000 0.00000 0.00000 0.00000
8 8PX 0.00000 -0.04444 0.00000 0.00000 0.00000
9 8PY 0.00000 0.00000 -0.04444 0.00000 -0.09091
10 8PZ 0.00000 0.00000 0.00000 -0.04444 0.00000
11 9PX 0.00000 0.13347 0.00000 0.00000 0.00000
12 9PY 0.00000 0.00000 0.13347 0.00000 -0.15348
13 9PZ 0.00000 0.00000 0.00000 0.13347 0.00000
14 10PX 0.00000 -0.18905 0.00000 0.00000 0.00000
15 10PY 0.00000 0.00000 -0.18905 0.00000 1.76705
16 10PZ 0.00000 0.00000 0.00000 -0.18905 0.00000
17 11PX 0.00000 1.09438 0.00000 0.00000 0.00000
18 11PY 0.00000 0.00000 1.09438 0.00000 -1.28504
19 11PZ 0.00000 0.00000 0.00000 1.09438 0.00000
20 12PX 0.00000 0.00358 0.00000 0.00000 0.00000
21 12PY 0.00000 0.00000 0.00358 0.00000 -0.01284
22 12PZ 0.00000 0.00000 0.00000 0.00358 0.00000
23 13PX 0.00000 -0.00647 0.00000 0.00000 0.00000
24 13PY 0.00000 0.00000 -0.00647 0.00000 0.01539
25 13PZ 0.00000 0.00000 0.00000 -0.00647 0.00000
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(T1U)--V (T1U)--V (A1G)--V (EG)--V (T2G)--V
Eigenvalues -- 0.08243 0.08243 0.10066 0.16997 0.16997
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(T2G)--V (T2G)--V (EG)--V (T1U)--V (T1U)--V
Eigenvalues -- 0.16997 0.16997 0.16997 0.31240 0.31240
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(T1U)--V (EG)--V (T2G)--V (T2G)--V (EG)--V
Eigenvalues -- 0.31240 0.52099 0.52099 0.52099 0.52099
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(T2G)--V V V V (A2U)--V
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V V V (A1G)--V (T1U)--V
Eigenvalues -- 0.56367 0.56367 0.56367 0.99928 1.71587
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(T1U)--V (T1U)--V (EG)--V (T2G)--V (T2G)--V
Eigenvalues -- 1.71587 1.71587 3.49506 3.49506 3.49506
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27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
28 14D-1 0.00000 0.00000 0.00000 0.00000 -0.28511
29 14D+2 0.00000 0.00000 -0.27135 0.00000 0.00000
30 14D-2 0.00000 0.00000 0.00000 -0.28511 0.00000
31 15D 0 0.00000 0.00000 0.05280 0.00000 0.00000
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.17201
34 15D+2 0.00000 0.00000 0.16370 0.00000 0.00000
35 15D-2 0.00000 0.00000 0.00000 0.17201 0.00000
36 16D 0 0.00000 0.00000 -0.00091 0.00000 0.00000
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
38 16D-1 0.00000 0.00000 0.00000 0.00000 -0.00297
39 16D+2 0.00000 0.00000 -0.00282 0.00000 0.00000
40 16D-2 0.00000 0.00000 0.00000 -0.00297 0.00000
41 17D 0 0.00000 0.00000 0.31099 0.00000 0.00000
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 17D-1 0.00000 0.00000 0.00000 0.00000 1.01303
44 17D+2 0.00000 0.00000 0.96412 0.00000 0.00000
45 17D-2 0.00000 0.00000 0.00000 1.01303 0.00000
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
(EG)--V (T2G)--V (A1G)--V (T1U)--V (T1U)--V
Eigenvalues -- 3.49506 3.49506 4.85218 8.38131 8.38131
1 1 Na 1S 0.00000 0.00000 0.01453 0.00000 0.00000
2 2S 0.00000 0.00000 -3.45467 0.00000 0.00000
3 3S 0.00000 0.00000 0.74323 0.00000 0.00000
4 4S 0.00000 0.00000 -8.62702 0.00000 0.00000
5 5S 0.00000 0.00000 -0.34556 0.00000 0.00000
6 6S 0.00000 0.00000 -0.17196 0.00000 0.00000
7 7S 0.00000 0.00000 11.60605 0.00000 0.00000
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 8PY 0.00000 0.00000 0.00000 0.00000 -3.03894
10 8PZ 0.00000 0.00000 0.00000 -3.03894 0.00000
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 9PY 0.00000 0.00000 0.00000 0.00000 0.43188
13 9PZ 0.00000 0.00000 0.00000 0.43188 0.00000
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
15 10PY 0.00000 0.00000 0.00000 0.00000 -0.29989
16 10PZ 0.00000 0.00000 0.00000 -0.29989 0.00000
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 11PY 0.00000 0.00000 0.00000 0.00000 0.11159
19 11PZ 0.00000 0.00000 0.00000 0.11159 0.00000
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
21 12PY 0.00000 0.00000 0.00000 0.00000 3.13285
22 12PZ 0.00000 0.00000 0.00000 3.13285 0.00000
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 13PY 0.00000 0.00000 0.00000 0.00000 0.02917
25 13PZ 0.00000 0.00000 0.00000 0.02917 0.00000
26 14D 0 -0.27135 0.00000 0.00000 0.00000 0.00000
27 14D+1 0.00000 -0.28511 0.00000 0.00000 0.00000
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
29 14D+2 0.08753 0.00000 0.00000 0.00000 0.00000
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 15D 0 0.16370 0.00000 0.00000 0.00000 0.00000
32 15D+1 0.00000 0.17201 0.00000 0.00000 0.00000
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
34 15D+2 -0.05280 0.00000 0.00000 0.00000 0.00000
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 16D 0 -0.00282 0.00000 0.00000 0.00000 0.00000
37 16D+1 0.00000 -0.00297 0.00000 0.00000 0.00000
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
39 16D+2 0.00091 0.00000 0.00000 0.00000 0.00000
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 17D 0 0.96412 0.00000 0.00000 0.00000 0.00000
42 17D+1 0.00000 1.01303 0.00000 0.00000 0.00000
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 17D+2 -0.31099 0.00000 0.00000 0.00000 0.00000
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
(T1U)--V V V V V
Eigenvalues -- 8.38131 12.48520 12.48520 12.48520 12.48520
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
8 8PX -3.03894 0.00000 0.00000 0.00000 0.00000
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 9PX 0.43188 0.00000 0.00000 0.00000 0.00000
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 10PX -0.29989 0.00000 0.00000 0.00000 0.00000
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
17 11PX 0.11159 0.00000 0.00000 0.00000 0.00000
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 12PX 3.13285 0.00000 0.00000 0.00000 0.00000
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
23 13PX 0.02917 0.00000 0.00000 0.00000 0.00000
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 18F 0 0.00000 -0.01464 0.00000 -0.00286 0.00000
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00490
48 18F-1 0.00000 0.00000 -0.01420 0.00000 0.00000
49 18F+2 0.00000 0.00286 0.00000 -0.01464 0.00000
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 18F+3 0.00000 0.00000 0.00000 0.00000 -0.01409
52 18F-3 0.00000 0.00000 -0.00458 0.00000 0.00000
53 19F 0 0.00000 0.98160 0.00000 0.19145 0.00000
54 19F+1 0.00000 0.00000 0.00000 0.00000 -0.32818
55 19F-1 0.00000 0.00000 0.95183 0.00000 0.00000
56 19F+2 0.00000 -0.19145 0.00000 0.98160 0.00000
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.94471
59 19F-3 0.00000 0.00000 0.30692 0.00000 0.00000
51 52 53 54 55
V V (A2U)--V (T2G)--V (T2G)--V
Eigenvalues -- 12.48520 12.48520 12.48520 14.69334 14.69334
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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.10216
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
30 14D-2 0.00000 0.00000 0.00000 0.10216 0.00000
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
32 15D+1 0.00000 0.00000 0.00000 0.00000 -0.06184
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
35 15D-2 0.00000 0.00000 0.00000 -0.06184 0.00000
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
37 16D+1 0.00000 0.00000 0.00000 0.00000 1.17314
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
40 16D-2 0.00000 0.00000 0.00000 1.17314 0.00000
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 17D+1 0.00000 0.00000 0.00000 0.00000 -0.61776
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 17D-2 0.00000 0.00000 0.00000 -0.61776 0.00000
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 18F+1 -0.01409 0.00000 0.00000 0.00000 0.00000
48 18F-1 0.00000 0.00458 0.00000 0.00000 0.00000
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 18F-2 0.00000 0.00000 -0.01492 0.00000 0.00000
51 18F+3 -0.00490 0.00000 0.00000 0.00000 0.00000
52 18F-3 0.00000 -0.01420 0.00000 0.00000 0.00000
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 19F+1 0.94471 0.00000 0.00000 0.00000 0.00000
55 19F-1 0.00000 -0.30692 0.00000 0.00000 0.00000
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 19F-2 0.00000 0.00000 1.00009 0.00000 0.00000
58 19F+3 0.32818 0.00000 0.00000 0.00000 0.00000
59 19F-3 0.00000 0.95183 0.00000 0.00000 0.00000
56 57 58 59
(T2G)--V (EG)--V (EG)--V (A1G)--V
Eigenvalues -- 14.69334 14.69334 14.69334 25.27069
1 1 Na 1S 0.00000 0.00000 0.00000 -1.73789
2 2S 0.00000 0.00000 0.00000 -7.40048
3 3S 0.00000 0.00000 0.00000 0.55641
4 4S 0.00000 0.00000 0.00000 -7.95990
5 5S 0.00000 0.00000 0.00000 -0.25921
6 6S 0.00000 0.00000 0.00000 3.83157
7 7S 0.00000 0.00000 0.00000 12.48804
8 8PX 0.00000 0.00000 0.00000 0.00000
9 8PY 0.00000 0.00000 0.00000 0.00000
10 8PZ 0.00000 0.00000 0.00000 0.00000
11 9PX 0.00000 0.00000 0.00000 0.00000
12 9PY 0.00000 0.00000 0.00000 0.00000
13 9PZ 0.00000 0.00000 0.00000 0.00000
14 10PX 0.00000 0.00000 0.00000 0.00000
15 10PY 0.00000 0.00000 0.00000 0.00000
16 10PZ 0.00000 0.00000 0.00000 0.00000
17 11PX 0.00000 0.00000 0.00000 0.00000
18 11PY 0.00000 0.00000 0.00000 0.00000
19 11PZ 0.00000 0.00000 0.00000 0.00000
20 12PX 0.00000 0.00000 0.00000 0.00000
21 12PY 0.00000 0.00000 0.00000 0.00000
22 12PZ 0.00000 0.00000 0.00000 0.00000
23 13PX 0.00000 0.00000 0.00000 0.00000
24 13PY 0.00000 0.00000 0.00000 0.00000
25 13PZ 0.00000 0.00000 0.00000 0.00000
26 14D 0 0.00000 -0.01715 0.10071 0.00000
27 14D+1 0.00000 0.00000 0.00000 0.00000
28 14D-1 0.10216 0.00000 0.00000 0.00000
29 14D+2 0.00000 0.10071 0.01715 0.00000
30 14D-2 0.00000 0.00000 0.00000 0.00000
31 15D 0 0.00000 0.01038 -0.06096 0.00000
32 15D+1 0.00000 0.00000 0.00000 0.00000
33 15D-1 -0.06184 0.00000 0.00000 0.00000
34 15D+2 0.00000 -0.06096 -0.01038 0.00000
35 15D-2 0.00000 0.00000 0.00000 0.00000
36 16D 0 0.00000 -0.19692 1.15650 0.00000
37 16D+1 0.00000 0.00000 0.00000 0.00000
38 16D-1 1.17314 0.00000 0.00000 0.00000
39 16D+2 0.00000 1.15650 0.19692 0.00000
40 16D-2 0.00000 0.00000 0.00000 0.00000
41 17D 0 0.00000 0.10370 -0.60900 0.00000
42 17D+1 0.00000 0.00000 0.00000 0.00000
43 17D-1 -0.61776 0.00000 0.00000 0.00000
44 17D+2 0.00000 -0.60900 -0.10370 0.00000
45 17D-2 0.00000 0.00000 0.00000 0.00000
46 18F 0 0.00000 0.00000 0.00000 0.00000
47 18F+1 0.00000 0.00000 0.00000 0.00000
48 18F-1 0.00000 0.00000 0.00000 0.00000
49 18F+2 0.00000 0.00000 0.00000 0.00000
50 18F-2 0.00000 0.00000 0.00000 0.00000
51 18F+3 0.00000 0.00000 0.00000 0.00000
52 18F-3 0.00000 0.00000 0.00000 0.00000
53 19F 0 0.00000 0.00000 0.00000 0.00000
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55 19F-1 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.00000 0.00000
59 19F-3 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Na 1S 1.06110
2 2S -0.20596 0.69498
3 3S 0.02188 -0.08838 0.38808
4 4S -0.06580 0.22452 -0.09974 0.08599
5 5S 0.01777 -0.07100 0.29565 -0.07709 0.22526
6 6S -0.00001 0.00004 0.00006 0.00000 0.00004
7 7S -0.00002 0.00011 0.00192 -0.00033 0.00146
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6S 0.00000
7 7S 0.00000 0.00001
8 8PX 0.00000 0.00000 0.99879
9 8PY 0.00000 0.00000 0.00000 0.99879
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.99879
11 9PX 0.00000 0.00000 0.00200 0.00000 0.00000
12 9PY 0.00000 0.00000 0.00000 0.00200 0.00000
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00200
14 10PX 0.00000 0.00000 0.00222 0.00000 0.00000
15 10PY 0.00000 0.00000 0.00000 0.00222 0.00000
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00222
17 11PX 0.00000 0.00000 -0.00087 0.00000 0.00000
18 11PY 0.00000 0.00000 0.00000 -0.00087 0.00000
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00087
20 12PX 0.00000 0.00000 -0.00024 0.00000 0.00000
21 12PY 0.00000 0.00000 0.00000 -0.00024 0.00000
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00024
23 13PX 0.00000 0.00000 0.00035 0.00000 0.00000
24 13PY 0.00000 0.00000 0.00000 0.00035 0.00000
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00035
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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1 1 Na 1S 2.12084
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3 3S 0.00055 -0.01997 0.38810
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 10PZ 0.00001
17 11PX 0.00000 0.00000
18 11PY 0.00000 0.00000 0.00000
19 11PZ 0.00000 0.00000 0.00000 0.00000
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 12PY 0.00000
22 12PZ 0.00000 0.00000
23 13PX 0.00000 0.00000 0.00000
24 13PY 0.00000 0.00000 0.00000 0.00000
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 14D 0 0.00000
27 14D+1 0.00000 0.00000
28 14D-1 0.00000 0.00000 0.00000
29 14D+2 0.00000 0.00000 0.00000 0.00000
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 15D 0 0.00000
32 15D+1 0.00000 0.00000
33 15D-1 0.00000 0.00000 0.00000
34 15D+2 0.00000 0.00000 0.00000 0.00000
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 16D 0 0.00000
37 16D+1 0.00000 0.00000
38 16D-1 0.00000 0.00000 0.00000
39 16D+2 0.00000 0.00000 0.00000 0.00000
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 17D 0 0.00000
42 17D+1 0.00000 0.00000
43 17D-1 0.00000 0.00000 0.00000
44 17D+2 0.00000 0.00000 0.00000 0.00000
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 18F 0 0.00000
47 18F+1 0.00000 0.00000
48 18F-1 0.00000 0.00000 0.00000
49 18F+2 0.00000 0.00000 0.00000 0.00000
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 18F+3 0.00000
52 18F-3 0.00000 0.00000
53 19F 0 0.00000 0.00000 0.00000
54 19F+1 0.00000 0.00000 0.00000 0.00000
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59
56 19F+2 0.00000
57 19F-2 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.00000
59 19F-3 0.00000 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 1.57995 0.79404 0.78592 0.00812
3 3S 0.57420 0.57291 0.00129 0.57163
4 4S 0.39652 0.18417 0.21235 -0.02818
5 5S 0.44772 0.44795 -0.00024 0.44819
6 6S 0.00008 0.00003 0.00004 -0.00001
7 7S 0.00154 0.00089 0.00064 0.00025
8 8PX 1.99878 0.99939 0.99939 0.00000
9 8PY 1.99878 0.99939 0.99939 0.00000
10 8PZ 1.99878 0.99939 0.99939 0.00000
11 9PX 0.00080 0.00040 0.00040 0.00000
12 9PY 0.00080 0.00040 0.00040 0.00000
13 9PZ 0.00080 0.00040 0.00040 0.00000
14 10PX 0.00042 0.00021 0.00021 0.00000
15 10PY 0.00042 0.00021 0.00021 0.00000
16 10PZ 0.00042 0.00021 0.00021 0.00000
17 11PX -0.00006 -0.00003 -0.00003 0.00000
18 11PY -0.00006 -0.00003 -0.00003 0.00000
19 11PZ -0.00006 -0.00003 -0.00003 0.00000
20 12PX -0.00045 -0.00023 -0.00023 0.00000
21 12PY -0.00045 -0.00023 -0.00023 0.00000
22 12PZ -0.00045 -0.00023 -0.00023 0.00000
23 13PX 0.00051 0.00025 0.00025 0.00000
24 13PY 0.00051 0.00025 0.00025 0.00000
25 13PZ 0.00051 0.00025 0.00025 0.00000
26 14D 0 0.00000 0.00000 0.00000 0.00000
27 14D+1 0.00000 0.00000 0.00000 0.00000
28 14D-1 0.00000 0.00000 0.00000 0.00000
29 14D+2 0.00000 0.00000 0.00000 0.00000
30 14D-2 0.00000 0.00000 0.00000 0.00000
31 15D 0 0.00000 0.00000 0.00000 0.00000
32 15D+1 0.00000 0.00000 0.00000 0.00000
33 15D-1 0.00000 0.00000 0.00000 0.00000
34 15D+2 0.00000 0.00000 0.00000 0.00000
35 15D-2 0.00000 0.00000 0.00000 0.00000
36 16D 0 0.00000 0.00000 0.00000 0.00000
37 16D+1 0.00000 0.00000 0.00000 0.00000
38 16D-1 0.00000 0.00000 0.00000 0.00000
39 16D+2 0.00000 0.00000 0.00000 0.00000
40 16D-2 0.00000 0.00000 0.00000 0.00000
41 17D 0 0.00000 0.00000 0.00000 0.00000
42 17D+1 0.00000 0.00000 0.00000 0.00000
43 17D-1 0.00000 0.00000 0.00000 0.00000
44 17D+2 0.00000 0.00000 0.00000 0.00000
45 17D-2 0.00000 0.00000 0.00000 0.00000
46 18F 0 0.00000 0.00000 0.00000 0.00000
47 18F+1 0.00000 0.00000 0.00000 0.00000
48 18F-1 0.00000 0.00000 0.00000 0.00000
49 18F+2 0.00000 0.00000 0.00000 0.00000
50 18F-2 0.00000 0.00000 0.00000 0.00000
51 18F+3 0.00000 0.00000 0.00000 0.00000
52 18F-3 0.00000 0.00000 0.00000 0.00000
53 19F 0 0.00000 0.00000 0.00000 0.00000
54 19F+1 0.00000 0.00000 0.00000 0.00000
55 19F-1 0.00000 0.00000 0.00000 0.00000
56 19F+2 0.00000 0.00000 0.00000 0.00000
57 19F-2 0.00000 0.00000 0.00000 0.00000
58 19F+3 0.00000 0.00000 0.00000 0.00000
59 19F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 Na 11.000000
Atomic-Atomic Spin Densities.
1
1 Na 1.000000
Mulliken charges and spin densities:
1 2
1 Na 0.000000 1.000000
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Na 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 27.1313
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= -12.1642 YY= -12.1642 ZZ= -12.1642
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
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= -56.8755 YYYY= -56.8755 ZZZZ= -56.8755 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -18.9585 XXZZ= -18.9585 YYZZ= -18.9585
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-3.897216816469D+02 KE= 1.618523632247D+02
Symmetry AG KE= 1.265048896227D+02
Symmetry B1G KE= 5.163201169107D-60
Symmetry B2G KE= 4.057696335229D-60
Symmetry B3G KE= 5.340343635275D-60
Symmetry AU KE= 1.115637921711D-61
Symmetry B1U KE= 1.178249120065D+01
Symmetry B2U KE= 1.178249120065D+01
Symmetry B3U KE= 1.178249120065D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -40.480875 56.275120
2 (A1G)--O -2.801079 6.843644
3 (T1U)--O -1.520049 5.891246
4 (T1U)--O -1.520049 5.891246
5 (T1U)--O -1.520049 5.891246
6 (A1G)--O -0.182122 0.267362
7 (T1U)--V 0.018435 0.049165
8 (T1U)--V 0.018435 0.049165
9 (T1U)--V 0.018435 0.049165
10 (T1U)--V 0.082435 0.172964
11 (T1U)--V 0.082435 0.172964
12 (T1U)--V 0.082435 0.172964
13 (A1G)--V 0.100660 0.282534
14 (EG)--V 0.169966 0.200544
15 (T2G)--V 0.169966 0.200544
16 (T2G)--V 0.169966 0.200544
17 (T2G)--V 0.169966 0.200544
18 (EG)--V 0.169966 0.200544
19 (T1U)--V 0.312397 0.678432
20 (T1U)--V 0.312397 0.678432
21 (T1U)--V 0.312397 0.678432
22 (EG)--V 0.520985 0.652330
23 (T2G)--V 0.520985 0.652330
24 (T2G)--V 0.520985 0.652330
25 (EG)--V 0.520985 0.652330
26 (T2G)--V 0.520985 0.652330
27 V 0.563669 0.628687
28 V 0.563669 0.628687
29 V 0.563669 0.628687
30 (A2U)--V 0.563669 0.628687
31 V 0.563669 0.628687
32 V 0.563669 0.628687
33 V 0.563669 0.628687
34 (A1G)--V 0.999277 2.826458
35 (T1U)--V 1.715870 4.318391
36 (T1U)--V 1.715870 4.318391
37 (T1U)--V 1.715870 4.318391
38 (EG)--V 3.495056 5.435346
39 (T2G)--V 3.495056 5.435346
40 (T2G)--V 3.495056 5.435346
41 (EG)--V 3.495056 5.435346
42 (T2G)--V 3.495056 5.435346
43 (A1G)--V 4.852181 10.974772
44 (T1U)--V 8.381311 20.299282
45 (T1U)--V 8.381311 20.299282
46 (T1U)--V 8.381311 20.299282
47 V 12.485202 15.595091
48 V 12.485202 15.595091
49 V 12.485202 15.595091
50 V 12.485202 15.595091
51 V 12.485202 15.595091
52 V 12.485202 15.595091
53 (A2U)--V 12.485202 15.595091
54 (T2G)--V 14.693343 21.782582
55 (T2G)--V 14.693343 21.782582
56 (T2G)--V 14.693343 21.782582
57 (EG)--V 14.693343 21.782582
58 (EG)--V 14.693343 21.782582
59 (A1G)--V 25.270690 73.663331
Total kinetic energy from orbitals= 1.621197249630D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Na(23) 0.52370 619.55233 221.07167 206.66041
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 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
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Apr 9 11:18:09 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Na1(2)\LOOS\09-Apr-2019\0\\
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Na\
\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.857997\MP2=-162.1234445\
MP3=-162.1269516\PUHF=-161.857997\PMP2-0=-162.1234445\MP4SDQ=-162.1277
198\CCSD=-162.1276337\CCSD(T)=-162.1308452\RMSD=6.907e-09\PG=OH [O(Na1
)]\\@
HE THAT RISETH LATE MUST TROT ALL DAY.
-- BENJAMIN FRANKLIN
Job cpu time: 0 days 0 hours 0 minutes 49.5 seconds.
File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Apr 9 11:18:09 2019.
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