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srDFT_G2/Ref/Molecules/g09/NaCl.out

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g09 output files
2019-03-26 09:43:27 +01:00
Entering Gaussian System, Link 0=g09
Input=NaCl.inp
Output=NaCl.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40000.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40001.
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 00:03:06 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Na
Cl 1 NaCl
Variables:
NaCl 2.36076
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 35
AtmWgt= 22.9897697 34.9688527
NucSpn= 3 3
AtZEff= 0.0000000 0.0000000
NQMom= 10.4000000 -8.1650000
NMagM= 2.2175200 0.8218740
AtZNuc= 11.0000000 17.0000000
Leave Link 101 at Tue Mar 26 00:03:07 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 17 0 0.000000 0.000000 2.360764
---------------------------------------------------------------------
Stoichiometry ClNa
Framework group C*V[C*(NaCl)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
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 -1.433321
2 17 0 0.000000 0.000000 0.927443
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350
Leave Link 202 at Tue Mar 26 00:03:07 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 -2.708584379981
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 -2.708584379981
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 -2.708584379981
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 -2.708584379981
0.2307000000D-01 0.1000000000D+01
Atom Na1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 -2.708584379981
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 -2.708584379981
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 -2.708584379981
0.2053000000D-01 0.1000000000D+01
Atom Na1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.708584379981
0.9730000000D-01 0.1000000000D+01
Atom Cl2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 1.752613422340
0.1279000000D+06 0.2408031561D-03
0.1917000000D+05 0.1868281399D-02
0.4363000000D+04 0.9694154040D-02
0.1236000000D+04 0.3925828587D-01
0.4036000000D+03 0.1257356400D+00
0.1457000000D+03 0.2988351996D+00
0.5681000000D+02 0.4208754485D+00
0.2323000000D+02 0.2365405891D+00
0.6644000000D+01 0.2173229091D-01
Atom Cl2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 1.752613422340
0.4363000000D+04 -0.5509651144D-04
0.1236000000D+04 -0.1827052095D-03
0.4036000000D+03 -0.3349963673D-02
0.1457000000D+03 -0.1551112657D-01
0.5681000000D+02 -0.8105480450D-01
0.2323000000D+02 -0.6242986825D-01
0.6644000000D+01 0.5017502668D+00
0.2575000000D+01 0.6035924775D+00
Atom Cl2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 1.752613422340
0.4363000000D+04 -0.8775576945D-05
0.1236000000D+04 0.3255402581D-04
0.1457000000D+03 0.1779675118D-02
0.5681000000D+02 0.5055938978D-02
0.2323000000D+02 0.1351339040D-01
0.6644000000D+01 -0.1324943422D+00
0.2575000000D+01 -0.4360576759D+00
0.5371000000D+00 0.1237601371D+01
Atom Cl2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 1.752613422340
0.1938000000D+00 0.1000000000D+01
Atom Cl2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 1.752613422340
0.4176000000D+03 0.5264464995D-02
0.9833000000D+02 0.3986808520D-01
0.3104000000D+02 0.1648068774D+00
0.1119000000D+02 0.3876806852D+00
0.4249000000D+01 0.4575650195D+00
0.1624000000D+01 0.1513597742D+00
Atom Cl2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 1.752613422340
0.9833000000D+02 0.1400555738D-03
0.3104000000D+02 -0.3104349717D-02
0.1119000000D+02 -0.7983955198D-02
0.4249000000D+01 -0.4288879095D-01
0.1624000000D+01 0.1968140533D+00
0.5322000000D+00 0.8722929134D+00
Atom Cl2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 1.752613422340
0.1620000000D+00 0.1000000000D+01
Atom Cl2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.752613422340
0.6000000000D+00 0.1000000000D+01
There are 20 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 8 symmetry adapted cartesian basis functions of B1 symmetry.
There are 8 symmetry adapted cartesian basis functions of B2 symmetry.
There are 18 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 8 symmetry adapted basis functions of B1 symmetry.
There are 8 symmetry adapted basis functions of B2 symmetry.
36 basis functions, 142 primitive gaussians, 38 cartesian basis functions
14 alpha electrons 14 beta electrons
nuclear repulsion energy 41.9169936609 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= 2 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 Mar 26 00:03:07 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= 36 RedAO= T EigKep= 5.47D-02 NBF= 18 2 8 8
NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 8 8
Leave Link 302 at Tue Mar 26 00:03:07 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 00:03:07 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.05D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+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= -620.791969737309
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(SG) (SG) (PI) (PI)
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (PI) (PI) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Tue Mar 26 00:03:07 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=1112023.
IVT= 23454 IEndB= 23454 NGot= 33554432 MDV= 33406005
LenX= 33406005 LenY= 33404120
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= -621.398217417462
DIIS: error= 3.32D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -621.398217417462 IErMin= 1 ErrMin= 3.32D-02
ErrMax= 3.32D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-02 BMatP= 5.49D-02
IDIUse=3 WtCom= 6.68D-01 WtEn= 3.32D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.287 Goal= None Shift= 0.000
GapD= 0.287 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=6.66D-03 MaxDP=8.54D-02 OVMax= 4.49D-02
Cycle 2 Pass 1 IDiag 1:
E= -621.416788859231 Delta-E= -0.018571441768 Rises=F Damp=T
DIIS: error= 1.87D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -621.416788859231 IErMin= 2 ErrMin= 1.87D-02
ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-02 BMatP= 5.49D-02
IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01
Coeff-Com: -0.853D+00 0.185D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.693D+00 0.169D+01
Gap= 0.338 Goal= None Shift= 0.000
RMSDP=2.08D-03 MaxDP=1.89D-02 DE=-1.86D-02 OVMax= 9.47D-03
Cycle 3 Pass 1 IDiag 1:
E= -621.433541660359 Delta-E= -0.016752801129 Rises=F Damp=F
DIIS: error= 1.18D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -621.433541660359 IErMin= 3 ErrMin= 1.18D-03
ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-05 BMatP= 1.35D-02
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02
Coeff-Com: -0.126D+00 0.235D+00 0.891D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.124D+00 0.232D+00 0.892D+00
Gap= 0.331 Goal= None Shift= 0.000
RMSDP=2.50D-04 MaxDP=3.16D-03 DE=-1.68D-02 OVMax= 1.76D-03
Cycle 4 Pass 1 IDiag 1:
E= -621.433616005533 Delta-E= -0.000074345174 Rises=F Damp=F
DIIS: error= 1.26D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -621.433616005533 IErMin= 4 ErrMin= 1.26D-04
ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-07 BMatP= 6.21D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03
Coeff-Com: 0.299D-01-0.564D-01-0.208D+00 0.123D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.298D-01-0.563D-01-0.207D+00 0.123D+01
Gap= 0.331 Goal= None Shift= 0.000
RMSDP=4.74D-05 MaxDP=4.46D-04 DE=-7.43D-05 OVMax= 6.76D-04
Cycle 5 Pass 1 IDiag 1:
E= -621.433617465054 Delta-E= -0.000001459521 Rises=F Damp=F
DIIS: error= 2.29D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -621.433617465054 IErMin= 5 ErrMin= 2.29D-05
ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 4.33D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.258D-02 0.498D-02 0.207D-01-0.293D+00 0.127D+01
Coeff: -0.258D-02 0.498D-02 0.207D-01-0.293D+00 0.127D+01
Gap= 0.331 Goal= None Shift= 0.000
RMSDP=1.33D-05 MaxDP=1.44D-04 DE=-1.46D-06 OVMax= 2.18D-04
Cycle 6 Pass 1 IDiag 1:
E= -621.433617548282 Delta-E= -0.000000083228 Rises=F Damp=F
DIIS: error= 3.18D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -621.433617548282 IErMin= 6 ErrMin= 3.18D-06
ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-10 BMatP= 1.87D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.409D-03 0.778D-03 0.330D-02-0.143D-01-0.611D-01 0.107D+01
Coeff: -0.409D-03 0.778D-03 0.330D-02-0.143D-01-0.611D-01 0.107D+01
Gap= 0.331 Goal= None Shift= 0.000
RMSDP=1.95D-06 MaxDP=2.30D-05 DE=-8.32D-08 OVMax= 3.85D-05
Cycle 7 Pass 1 IDiag 1:
E= -621.433617550494 Delta-E= -0.000000002212 Rises=F Damp=F
DIIS: error= 1.03D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -621.433617550494 IErMin= 7 ErrMin= 1.03D-06
ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-11 BMatP= 4.49D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.254D-03-0.485D-03-0.182D-02 0.204D-01-0.764D-01-0.102D+00
Coeff-Com: 0.116D+01
Coeff: 0.254D-03-0.485D-03-0.182D-02 0.204D-01-0.764D-01-0.102D+00
Coeff: 0.116D+01
Gap= 0.331 Goal= None Shift= 0.000
RMSDP=5.75D-07 MaxDP=5.77D-06 DE=-2.21D-09 OVMax= 1.38D-05
Cycle 8 Pass 1 IDiag 1:
E= -621.433617550701 Delta-E= -0.000000000208 Rises=F Damp=F
DIIS: error= 2.88D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -621.433617550701 IErMin= 8 ErrMin= 2.88D-07
ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-12 BMatP= 3.89D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.535D-04 0.103D-03 0.404D-03-0.568D-02 0.265D-01-0.113D-01
Coeff-Com: -0.396D+00 0.139D+01
Coeff: -0.535D-04 0.103D-03 0.404D-03-0.568D-02 0.265D-01-0.113D-01
Coeff: -0.396D+00 0.139D+01
Gap= 0.331 Goal= None Shift= 0.000
RMSDP=1.62D-07 MaxDP=2.01D-06 DE=-2.08D-10 OVMax= 3.72D-06
Cycle 9 Pass 1 IDiag 1:
E= -621.433617550715 Delta-E= -0.000000000014 Rises=F Damp=F
DIIS: error= 4.36D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -621.433617550715 IErMin= 9 ErrMin= 4.36D-08
ErrMax= 4.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-14 BMatP= 2.38D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.417D-05-0.819D-05-0.391D-04 0.825D-03-0.479D-02 0.109D-01
Coeff-Com: 0.688D-01-0.463D+00 0.139D+01
Coeff: 0.417D-05-0.819D-05-0.391D-04 0.825D-03-0.479D-02 0.109D-01
Coeff: 0.688D-01-0.463D+00 0.139D+01
Gap= 0.331 Goal= None Shift= 0.000
RMSDP=4.18D-08 MaxDP=5.42D-07 DE=-1.41D-11 OVMax= 5.52D-07
Cycle 10 Pass 1 IDiag 1:
E= -621.433617550717 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 3.02D-09 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -621.433617550717 IErMin=10 ErrMin= 3.02D-09
ErrMax= 3.02D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-16 BMatP= 9.45D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.952D-06 0.184D-05 0.728D-05-0.144D-03 0.827D-03-0.208D-02
Coeff-Com: -0.113D-01 0.826D-01-0.275D+00 0.120D+01
Coeff: -0.952D-06 0.184D-05 0.728D-05-0.144D-03 0.827D-03-0.208D-02
Coeff: -0.113D-01 0.826D-01-0.275D+00 0.120D+01
Gap= 0.331 Goal= None Shift= 0.000
RMSDP=2.41D-09 MaxDP=2.15D-08 DE=-1.14D-12 OVMax= 1.84D-08
SCF Done: E(ROHF) = -621.433617551 A.U. after 10 cycles
NFock= 10 Conv=0.24D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 6.214484917563D+02 PE=-1.570621048766D+03 EE= 2.858219457983D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 00:03:08 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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= 1.28D+05 ExpMxC= 1.24D+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 3.64D-04
Largest core mixing into a valence orbital is 3.50D-04
Largest valence mixing into a core orbital is 3.64D-04
Largest core mixing into a valence orbital is 3.50D-04
Range of M.O.s used for correlation: 11 36
NBasis= 36 NAE= 14 NBE= 14 NFC= 10 NFV= 0
NROrb= 26 NOA= 4 NOB= 4 NVA= 22 NVB= 22
Singles contribution to E2= -0.2383498795D-16
Leave Link 801 at Tue Mar 26 00:03:08 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= 2 MOrb= 4 LenV= 33342433
LASXX= 7805 LTotXX= 7805 LenRXX= 7805
LTotAB= 9237 MaxLAS= 77064 LenRXY= 77064
NonZer= 82056 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 805765
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 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.
ModeAB= 2 MOrb= 4 LenV= 33342433
LASXX= 7805 LTotXX= 7805 LenRXX= 77064
LTotAB= 6635 MaxLAS= 77064 LenRXY= 6635
NonZer= 82056 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 804595
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 = 0.7324189965D-02 E2= -0.1912580595D-01
alpha-beta T2 = 0.3882410243D-01 E2= -0.1027059822D+00
beta-beta T2 = 0.7324189965D-02 E2= -0.1912580595D-01
ANorm= 0.1026388076D+01
E2 = -0.1409575941D+00 EUMP2 = -0.62157457514478D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.62143361755D+03 E(PMP2)= -0.62157457514D+03
Leave Link 804 at Tue Mar 26 00:03:09 2019, MaxMem= 33554432 cpu: 0.6
(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=1046017.
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= 44
NAB= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= 0.13992550D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.1751047D-02 conv= 1.00D-05.
RLE energy= -0.1386965431
E3= -0.11694639D-01 EROMP3= -0.62158626978D+03
E4(SDQ)= -0.58975898D-04 ROMP4(SDQ)= -0.62158632876D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.13865968 E(Corr)= -621.57227723
NORM(A)= 0.10254601D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.2110791D-01 conv= 1.00D-05.
RLE energy= -0.1434423958
DE(Corr)= -0.15023242 E(CORR)= -621.58384997 Delta=-1.16D-02
NORM(A)= 0.10271845D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 8.3039919D-02 conv= 1.00D-05.
RLE energy= -0.1435885481
DE(Corr)= -0.15099832 E(CORR)= -621.58461587 Delta=-7.66D-04
NORM(A)= 0.10273652D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 8.1146164D-02 conv= 1.00D-05.
RLE energy= -0.1520704870
DE(Corr)= -0.15108401 E(CORR)= -621.58470156 Delta=-8.57D-05
NORM(A)= 0.10314842D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 8.3638204D-03 conv= 1.00D-05.
RLE energy= -0.1540729240
DE(Corr)= -0.15266025 E(CORR)= -621.58627780 Delta=-1.58D-03
NORM(A)= 0.10327287D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1502496D-02 conv= 1.00D-05.
RLE energy= -0.1527989086
DE(Corr)= -0.15303002 E(CORR)= -621.58664757 Delta=-3.70D-04
NORM(A)= 0.10320337D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 8.5768619D-04 conv= 1.00D-05.
RLE energy= -0.1528000471
DE(Corr)= -0.15279903 E(CORR)= -621.58641658 Delta= 2.31D-04
NORM(A)= 0.10320485D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.9339281D-04 conv= 1.00D-05.
RLE energy= -0.1528013907
DE(Corr)= -0.15280101 E(CORR)= -621.58641856 Delta=-1.98D-06
NORM(A)= 0.10320517D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.4233085D-04 conv= 1.00D-05.
RLE energy= -0.1528012446
DE(Corr)= -0.15280129 E(CORR)= -621.58641884 Delta=-2.81D-07
NORM(A)= 0.10320515D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.1879368D-05 conv= 1.00D-05.
RLE energy= -0.1528013106
DE(Corr)= -0.15280118 E(CORR)= -621.58641873 Delta= 1.08D-07
NORM(A)= 0.10320519D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.6724986D-05 conv= 1.00D-05.
RLE energy= -0.1528012682
DE(Corr)= -0.15280130 E(CORR)= -621.58641885 Delta=-1.20D-07
NORM(A)= 0.10320516D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.0974019D-06 conv= 1.00D-05.
RLE energy= -0.1528012843
DE(Corr)= -0.15280128 E(CORR)= -621.58641883 Delta= 2.86D-08
NORM(A)= 0.10320516D+01
CI/CC converged in 12 iterations to DelEn= 2.86D-08 Conv= 1.00D-07 ErrA1= 5.10D-06 Conv= 1.00D-05
Largest amplitude= 3.94D-02
Time for triples= 2.92 seconds.
T4(CCSD)= -0.22162649D-02
T5(CCSD)= 0.57575143D-04
CCSD(T)= -0.62158857752D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:03:23 2019, MaxMem= 33554432 cpu: 6.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
(SG) (SG) (PI) (PI)
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (PI) (PI) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -104.69835 -40.50498 -10.42297 -7.88940 -7.88860
Alpha occ. eigenvalues -- -7.88860 -2.82678 -1.54899 -1.54899 -1.54897
Alpha occ. eigenvalues -- -0.93718 -0.36436 -0.34808 -0.34808
Alpha virt. eigenvalues -- -0.01670 0.03592 0.03592 0.06730 0.11165
Alpha virt. eigenvalues -- 0.14666 0.14666 0.20779 0.25545 0.25545
Alpha virt. eigenvalues -- 0.30104 0.30104 0.38869 0.92277 0.92277
Alpha virt. eigenvalues -- 0.93387 1.09327 1.11158 1.11158 1.15553
Alpha virt. eigenvalues -- 1.15553 1.37708
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -104.69835 -40.50498 -10.42297 -7.88940 -7.88860
1 1 Na 1S 0.00000 1.00258 0.00002 -0.00001 0.00000
2 2S 0.00001 -0.01063 0.00020 0.00013 0.00000
3 3S 0.00019 -0.00050 0.00381 0.00060 0.00000
4 4S -0.00001 0.00026 -0.00024 -0.00029 0.00000
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 0.00001 -0.00008 0.00015 0.00007 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00017
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00024 -0.00009 0.00474 0.00048 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00005
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00003 0.00001 -0.00059 -0.00026 0.00000
14 8D 0 0.00014 -0.00007 0.00275 0.00009 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00022
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 Cl 1S 1.00143 0.00000 -0.27915 -0.00046 0.00000
20 2S -0.00495 -0.00002 1.03726 0.00179 0.00000
21 3S 0.00091 -0.00005 0.03752 -0.00010 0.00000
22 4S -0.00079 0.00017 -0.01694 -0.00048 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.99958
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ -0.00001 0.00000 -0.00141 0.99951 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00087
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ -0.00003 -0.00001 -0.00097 0.00107 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00141
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00016 -0.00005 0.00329 0.00154 0.00000
32 8D 0 -0.00001 -0.00001 -0.00015 -0.00018 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00014
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
O O O O O
Eigenvalues -- -7.88860 -2.82678 -1.54899 -1.54899 -1.54897
1 1 Na 1S 0.00000 -0.24521 0.00000 0.00000 -0.00376
2 2S 0.00000 1.03078 0.00000 0.00000 0.01566
3 3S 0.00000 0.01239 0.00000 0.00000 -0.00803
4 4S 0.00000 -0.00584 0.00000 0.00000 0.00308
5 5PX 0.00000 0.00000 0.00000 0.99897 0.00000
6 5PY 0.00000 0.00000 0.99897 0.00000 0.00000
7 5PZ 0.00000 -0.01529 0.00000 0.00000 0.99762
8 6PX 0.00000 0.00000 0.00000 0.00679 0.00000
9 6PY -0.00017 0.00000 0.00679 0.00000 0.00000
10 6PZ 0.00000 -0.00091 0.00000 0.00000 0.00442
11 7PX 0.00000 0.00000 0.00000 -0.00190 0.00000
12 7PY -0.00005 0.00000 -0.00190 0.00000 0.00000
13 7PZ 0.00000 0.00052 0.00000 0.00000 -0.00138
14 8D 0 0.00000 0.00003 0.00000 0.00000 -0.00406
15 8D+1 0.00000 0.00000 0.00000 -0.00247 0.00000
16 8D-1 -0.00022 0.00000 -0.00247 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 Cl 1S 0.00000 0.00015 0.00000 0.00000 0.00187
20 2S 0.00000 -0.00063 0.00000 0.00000 -0.00705
21 3S 0.00000 0.00061 0.00000 0.00000 0.01036
22 4S 0.00000 0.00047 0.00000 0.00000 0.01378
23 5PX 0.00000 0.00000 0.00000 -0.00069 0.00000
24 5PY 0.99958 0.00000 -0.00069 0.00000 0.00000
25 5PZ 0.00000 0.00063 0.00000 0.00000 0.00456
26 6PX 0.00000 0.00000 0.00000 0.00153 0.00000
27 6PY 0.00087 0.00000 0.00153 0.00000 0.00000
28 6PZ 0.00000 -0.00131 0.00000 0.00000 -0.01074
29 7PX 0.00000 0.00000 0.00000 0.00124 0.00000
30 7PY 0.00141 0.00000 0.00124 0.00000 0.00000
31 7PZ 0.00000 -0.00037 0.00000 0.00000 -0.00358
32 8D 0 0.00000 0.00102 0.00000 0.00000 0.00227
33 8D+1 0.00000 0.00000 0.00000 -0.00108 0.00000
34 8D-1 -0.00014 0.00000 -0.00108 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
O O O O V
Eigenvalues -- -0.93718 -0.36436 -0.34808 -0.34808 -0.01670
1 1 Na 1S 0.00556 -0.01607 0.00000 0.00000 0.01946
2 2S -0.02938 0.08806 0.00000 0.00000 -0.14346
3 3S 0.03056 -0.16867 0.00000 0.00000 -0.00006
4 4S 0.00464 0.05031 0.00000 0.00000 0.86151
5 5PX 0.00000 0.00000 0.00000 -0.02969 0.00000
6 5PY 0.00000 0.00000 -0.02969 0.00000 0.00000
7 5PZ -0.05545 0.08311 0.00000 0.00000 0.06492
8 6PX 0.00000 0.00000 0.00000 0.06877 0.00000
9 6PY 0.00000 0.00000 0.06877 0.00000 0.00000
10 6PZ 0.02595 -0.06372 0.00000 0.00000 -0.19543
11 7PX 0.00000 0.00000 0.00000 0.01986 0.00000
12 7PY 0.00000 0.00000 0.01986 0.00000 0.00000
13 7PZ 0.00458 0.03516 0.00000 0.00000 -0.38180
14 8D 0 0.01260 -0.00764 0.00000 0.00000 0.02547
15 8D+1 0.00000 0.00000 0.00000 0.05082 0.00000
16 8D-1 0.00000 0.00000 0.05082 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 Cl 1S 0.08161 0.00615 0.00000 0.00000 -0.00320
20 2S -0.30567 -0.01734 0.00000 0.00000 0.01054
21 3S 0.47475 0.04726 0.00000 0.00000 -0.02215
22 4S 0.57272 0.05524 0.00000 0.00000 -0.02510
23 5PX 0.00000 0.00000 0.00000 -0.25241 0.00000
24 5PY 0.00000 0.00000 -0.25241 0.00000 0.00000
25 5PZ 0.00826 -0.24991 0.00000 0.00000 -0.02922
26 6PX 0.00000 0.00000 0.00000 0.59924 0.00000
27 6PY 0.00000 0.00000 0.59924 0.00000 0.00000
28 6PZ -0.01679 0.59005 0.00000 0.00000 0.06796
29 7PX 0.00000 0.00000 0.00000 0.50167 0.00000
30 7PY 0.00000 0.00000 0.50167 0.00000 0.00000
31 7PZ -0.01432 0.49918 0.00000 0.00000 0.08374
32 8D 0 0.00741 -0.02025 0.00000 0.00000 0.00048
33 8D+1 0.00000 0.00000 0.00000 -0.01578 0.00000
34 8D-1 0.00000 0.00000 -0.01578 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
V V V V V
Eigenvalues -- 0.03592 0.03592 0.06730 0.11165 0.14666
1 1 Na 1S 0.00000 0.00000 0.01794 -0.03001 0.00000
2 2S 0.00000 0.00000 -0.09609 -0.00662 0.00000
3 3S 0.00000 0.00000 0.27004 -1.77950 0.00000
4 4S 0.00000 0.00000 0.15732 1.78166 0.00000
5 5PX -0.04267 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.04267 0.00000 0.00000 -0.16921
7 5PZ 0.00000 0.00000 0.02670 -0.09766 0.00000
8 6PX -0.01267 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 -0.01267 0.00000 0.00000 1.33108
10 6PZ 0.00000 0.00000 -0.59556 0.56076 0.00000
11 7PX 1.01252 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 1.01252 0.00000 0.00000 -0.89490
13 7PZ 0.00000 0.00000 1.18468 -0.11461 0.00000
14 8D 0 0.00000 0.00000 -0.22466 -0.17504 0.00000
15 8D+1 -0.10204 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.10204 0.00000 0.00000 -0.24300
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 Cl 1S 0.00000 0.00000 -0.01113 -0.00408 0.00000
20 2S 0.00000 0.00000 0.03347 0.02171 0.00000
21 3S 0.00000 0.00000 -0.08239 -0.01602 0.00000
22 4S 0.00000 0.00000 -0.04666 -0.11167 0.00000
23 5PX 0.03191 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.03191 0.00000 0.00000 0.01957
25 5PZ 0.00000 0.00000 -0.01703 0.01734 0.00000
26 6PX -0.07106 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 -0.07106 0.00000 0.00000 -0.04651
28 6PZ 0.00000 0.00000 0.06107 -0.03539 0.00000
29 7PX -0.11753 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 -0.11753 0.00000 0.00000 -0.06388
31 7PZ 0.00000 0.00000 -0.16102 -0.13428 0.00000
32 8D 0 0.00000 0.00000 0.00268 -0.00619 0.00000
33 8D+1 -0.00303 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 -0.00303 0.00000 0.00000 -0.02017
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
V V V V V
Eigenvalues -- 0.14666 0.20779 0.25545 0.25545 0.30104
1 1 Na 1S 0.00000 0.02135 0.00000 0.00000 0.00000
2 2S 0.00000 -0.01957 0.00000 0.00000 0.00000
3 3S 0.00000 1.10003 0.00000 0.00000 0.00000
4 4S 0.00000 -0.83095 0.00000 0.00000 0.00000
5 5PX -0.16921 0.00000 0.00000 0.00000 -0.04829
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -0.08228 0.00000 0.00000 0.00000
8 6PX 1.33108 0.00000 0.00000 0.00000 0.42713
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.92052 0.00000 0.00000 0.00000
11 7PX -0.89490 0.00000 0.00000 0.00000 -0.09054
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.66262 0.00000 0.00000 0.00000
14 8D 0 0.00000 -0.60476 0.00000 0.00000 0.00000
15 8D+1 -0.24300 0.00000 0.00000 0.00000 1.08793
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.99813 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.99813 0.00000
19 2 Cl 1S 0.00000 -0.00606 0.00000 0.00000 0.00000
20 2S 0.00000 0.01593 0.00000 0.00000 0.00000
21 3S 0.00000 -0.04862 0.00000 0.00000 0.00000
22 4S 0.00000 0.02126 0.00000 0.00000 0.00000
23 5PX 0.01957 0.00000 0.00000 0.00000 0.06484
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 -0.06313 0.00000 0.00000 0.00000
26 6PX -0.04651 0.00000 0.00000 0.00000 -0.14328
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.14040 0.00000 0.00000 0.00000
29 7PX -0.06388 0.00000 0.00000 0.00000 -0.46650
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.25874 0.00000 0.00000 0.00000
32 8D 0 0.00000 0.01101 0.00000 0.00000 0.00000
33 8D+1 -0.02017 0.00000 0.00000 0.00000 -0.05834
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.02822 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.02822 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 0.30104 0.38869 0.92277 0.92277 0.93387
1 1 Na 1S 0.00000 0.02164 0.00000 0.00000 -0.00744
2 2S 0.00000 -0.00668 0.00000 0.00000 0.11191
3 3S 0.00000 1.38799 0.00000 0.00000 0.46272
4 4S 0.00000 -0.38442 0.00000 0.00000 -0.34522
5 5PX 0.00000 0.00000 -0.00030 0.00000 0.00000
6 5PY -0.04829 0.00000 0.00000 -0.00030 0.00000
7 5PZ 0.00000 -0.06671 0.00000 0.00000 0.07693
8 6PX 0.00000 0.00000 -0.19300 0.00000 0.00000
9 6PY 0.42713 0.00000 0.00000 -0.19300 0.00000
10 6PZ 0.00000 1.78806 0.00000 0.00000 0.21136
11 7PX 0.00000 0.00000 -0.06075 0.00000 0.00000
12 7PY -0.09054 0.00000 0.00000 -0.06075 0.00000
13 7PZ 0.00000 -0.47921 0.00000 0.00000 -0.24935
14 8D 0 0.00000 1.39413 0.00000 0.00000 -0.14441
15 8D+1 0.00000 0.00000 -0.26331 0.00000 0.00000
16 8D-1 1.08793 0.00000 0.00000 -0.26331 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 Cl 1S 0.00000 -0.02157 0.00000 0.00000 -0.03373
20 2S 0.00000 0.19044 0.00000 0.00000 -0.05978
21 3S 0.00000 0.01848 0.00000 0.00000 -0.50945
22 4S 0.00000 -1.74550 0.00000 0.00000 0.52692
23 5PX 0.00000 0.00000 0.30103 0.00000 0.00000
24 5PY 0.06484 0.00000 0.00000 0.30103 0.00000
25 5PZ 0.00000 -0.03194 0.00000 0.00000 0.29710
26 6PX 0.00000 0.00000 -1.21503 0.00000 0.00000
27 6PY -0.14328 0.00000 0.00000 -1.21503 0.00000
28 6PZ 0.00000 0.02557 0.00000 0.00000 -1.20101
29 7PX 0.00000 0.00000 1.33569 0.00000 0.00000
30 7PY -0.46650 0.00000 0.00000 1.33569 0.00000
31 7PZ 0.00000 0.99231 0.00000 0.00000 1.28125
32 8D 0 0.00000 -0.01091 0.00000 0.00000 0.13193
33 8D+1 0.00000 0.00000 0.23463 0.00000 0.00000
34 8D-1 -0.05834 0.00000 0.00000 0.23463 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
V V V V V
Eigenvalues -- 1.09327 1.11158 1.11158 1.15553 1.15553
1 1 Na 1S 0.00085 0.00000 0.00000 0.00000 0.00000
2 2S -0.01327 0.00000 0.00000 0.00000 0.00000
3 3S -0.08224 0.00000 0.00000 0.00000 0.00000
4 4S 0.15760 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.01511
6 5PY 0.00000 0.00000 0.00000 -0.01511 0.00000
7 5PZ -0.02502 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.23639
9 6PY 0.00000 0.00000 0.00000 0.23639 0.00000
10 6PZ 0.07327 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.05346
12 7PY 0.00000 0.00000 0.00000 -0.05346 0.00000
13 7PZ 0.06333 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.08109 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.31499
16 8D-1 0.00000 0.00000 0.00000 0.31499 0.00000
17 8D+2 0.00000 -0.08058 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 -0.08058 0.00000 0.00000
19 2 Cl 1S 0.02815 0.00000 0.00000 0.00000 0.00000
20 2S 0.07237 0.00000 0.00000 0.00000 0.00000
21 3S 0.45982 0.00000 0.00000 0.00000 0.00000
22 4S -0.59034 0.00000 0.00000 0.00000 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 -0.08060
24 5PY 0.00000 0.00000 0.00000 -0.08060 0.00000
25 5PZ -0.02753 0.00000 0.00000 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.34326
27 6PY 0.00000 0.00000 0.00000 0.34326 0.00000
28 6PZ 0.10342 0.00000 0.00000 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 -0.49536
30 7PY 0.00000 0.00000 0.00000 -0.49536 0.00000
31 7PZ -0.05699 0.00000 0.00000 0.00000 0.00000
32 8D 0 0.97088 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.98547
34 8D-1 0.00000 0.00000 0.00000 0.98547 0.00000
35 8D+2 0.00000 1.00098 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 1.00098 0.00000 0.00000
36
V
Eigenvalues -- 1.37708
1 1 Na 1S -0.00860
2 2S -0.07014
3 3S -1.34926
4 4S 0.24697
5 5PX 0.00000
6 5PY 0.00000
7 5PZ -0.05542
8 6PX 0.00000
9 6PY 0.00000
10 6PZ -1.54560
11 7PX 0.00000
12 7PY 0.00000
13 7PZ 0.29528
14 8D 0 -0.85632
15 8D+1 0.00000
16 8D-1 0.00000
17 8D+2 0.00000
18 8D-2 0.00000
19 2 Cl 1S -0.13133
20 2S -0.44728
21 3S -2.30836
22 4S 3.75860
23 5PX 0.00000
24 5PY 0.00000
25 5PZ -0.10843
26 6PX 0.00000
27 6PY 0.00000
28 6PZ 0.51545
29 7PX 0.00000
30 7PY 0.00000
31 7PZ -1.32094
32 8D 0 0.23459
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 1.06559
2 2S -0.26505 1.07149
3 3S -0.00062 -0.00310 0.02962
4 4S 0.00089 -0.00168 -0.00844 0.00260
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99882
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00173 0.00880 -0.02391 0.00709 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00474
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00129 -0.00724 0.01151 -0.00307 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00249
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00065 0.00348 -0.00578 0.00178 0.00000
14 8D 0 0.00013 -0.00108 0.00172 -0.00034 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00398
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 Cl 1S 0.00031 -0.00172 0.00057 0.00075 0.00000
20 2S -0.00123 0.00690 -0.00242 -0.00256 0.00000
21 3S 0.00165 -0.00898 0.00660 0.00460 0.00000
22 4S 0.00230 -0.01127 0.00801 0.00548 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00680
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00388 -0.02140 0.04297 -0.01282 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 -0.01626
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ -0.00922 0.05093 -0.09997 0.02958 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 -0.01365
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ -0.00805 0.04394 -0.08460 0.02504 0.00000
32 8D 0 0.00010 -0.00092 0.00364 -0.00098 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00061
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 0.99882
7 5PZ 0.00000 1.00546
8 6PX 0.00000 0.00000 0.00478
9 6PY 0.00474 0.00000 0.00000 0.00478
10 6PZ 0.00000 -0.00231 0.00000 0.00000 0.00478
11 7PX 0.00000 0.00000 0.00135 0.00000 0.00000
12 7PY -0.00249 0.00000 0.00000 0.00135 0.00000
13 7PZ 0.00000 0.00129 0.00000 0.00000 -0.00213
14 8D 0 0.00000 -0.00538 0.00000 0.00000 0.00081
15 8D+1 0.00000 0.00000 0.00348 0.00000 0.00000
16 8D-1 -0.00398 0.00000 0.00000 0.00348 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 Cl 1S 0.00000 -0.00218 0.00000 0.00000 0.00065
20 2S 0.00000 0.00864 0.00000 0.00000 -0.00194
21 3S 0.00000 -0.01207 0.00000 0.00000 0.00953
22 4S 0.00000 -0.01343 0.00000 0.00000 0.01132
23 5PX 0.00000 0.00000 -0.01753 0.00000 0.00000
24 5PY 0.00680 0.00000 0.00000 -0.01753 0.00000
25 5PZ 0.00000 -0.01662 0.00000 0.00000 0.01663
26 6PX 0.00000 0.00000 0.04122 0.00000 0.00000
27 6PY -0.01626 0.00000 0.00000 0.04122 0.00000
28 6PZ 0.00000 0.03927 0.00000 0.00000 -0.03809
29 7PX 0.00000 0.00000 0.03451 0.00000 0.00000
30 7PY -0.01365 0.00000 0.00000 0.03451 0.00000
31 7PZ 0.00000 0.03871 0.00000 0.00000 -0.03218
32 8D 0 0.00000 0.00016 0.00000 0.00000 0.00149
33 8D+1 0.00000 0.00000 -0.00109 0.00000 0.00000
34 8D-1 -0.00061 0.00000 0.00000 -0.00109 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 0.00040
12 7PY 0.00000 0.00040
13 7PZ 0.00000 0.00000 0.00126
14 8D 0 0.00000 0.00000 -0.00021 0.00024
15 8D+1 0.00101 0.00000 0.00000 0.00000 0.00259
16 8D-1 0.00000 0.00101 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 Cl 1S 0.00000 0.00000 0.00072 0.00035 0.00000
20 2S 0.00000 0.00000 -0.00261 -0.00084 0.00000
21 3S 0.00000 0.00000 0.00380 0.00568 0.00000
22 4S 0.00000 0.00000 0.00455 0.00669 0.00000
23 5PX -0.00506 0.00000 0.00000 0.00000 -0.01305
24 5PY 0.00000 -0.00506 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 -0.00901 0.00208 0.00000
26 6PX 0.01190 0.00000 0.00000 0.00000 0.03045
27 6PY 0.00000 0.01190 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.02069 -0.00468 0.00000
29 7PX 0.00996 0.00000 0.00000 0.00000 0.02549
30 7PY 0.00000 0.00996 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.01749 -0.00397 0.00000
32 8D 0 0.00000 0.00000 -0.00068 0.00024 0.00000
33 8D+1 -0.00031 0.00000 0.00000 0.00000 -0.00080
34 8D-1 0.00000 -0.00031 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 0.00259
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 Cl 1S 0.00000 0.00000 0.00000 1.08749
20 2S 0.00000 0.00000 0.00000 -0.31957 1.16973
21 3S 0.00000 0.00000 0.00000 0.02949 -0.10710
22 4S 0.00000 0.00000 0.00000 0.05104 -0.19369
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY -0.01305 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 -0.00094 0.00210
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.03045 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00248 -0.00603
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.02549 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00114 -0.00084
32 8D 0 0.00000 0.00000 0.00000 0.00052 -0.00208
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 -0.00080 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 0.22914
22 4S 0.27401 0.33153
23 5PX 0.00000 0.00000 1.06287
24 5PY 0.00000 0.00000 0.00000 1.06287
25 5PZ -0.00799 -0.00947 0.00000 0.00000 1.06156
26 6PX 0.00000 0.00000 -0.15038 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 -0.15038 0.00000
28 6PZ 0.01977 0.02285 0.00000 0.00000 -0.14658
29 7PX 0.00000 0.00000 -0.12521 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 -0.12521 0.00000
31 7PZ 0.01688 0.01927 0.00000 0.00000 -0.12335
32 8D 0 0.00258 0.00316 0.00000 0.00000 0.00495
33 8D+1 0.00000 0.00000 0.00385 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00385 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 0.35909
27 6PY 0.00000 0.35909
28 6PZ 0.00000 0.00000 0.34856
29 7PX 0.30062 0.00000 0.00000 0.25167
30 7PY 0.00000 0.30062 0.00000 0.00000 0.25167
31 7PZ 0.00000 0.00000 0.29482 0.00000 0.00000
32 8D 0 0.00000 0.00000 -0.01210 0.00000 0.00000
33 8D+1 -0.00946 0.00000 0.00000 -0.00792 0.00000
34 8D-1 0.00000 -0.00946 0.00000 0.00000 -0.00792
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 0.24941
32 8D 0 -0.01022 0.00047
33 8D+1 0.00000 0.00000 0.00025
34 8D-1 0.00000 0.00000 0.00000 0.00025
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 1.06559
2 2S -0.26505 1.07149
3 3S -0.00062 -0.00310 0.02962
4 4S 0.00089 -0.00168 -0.00844 0.00260
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99882
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00173 0.00880 -0.02391 0.00709 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00474
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00129 -0.00724 0.01151 -0.00307 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00249
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00065 0.00348 -0.00578 0.00178 0.00000
14 8D 0 0.00013 -0.00108 0.00172 -0.00034 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00398
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 Cl 1S 0.00031 -0.00172 0.00057 0.00075 0.00000
20 2S -0.00123 0.00690 -0.00242 -0.00256 0.00000
21 3S 0.00165 -0.00898 0.00660 0.00460 0.00000
22 4S 0.00230 -0.01127 0.00801 0.00548 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00680
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00388 -0.02140 0.04297 -0.01282 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 -0.01626
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ -0.00922 0.05093 -0.09997 0.02958 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 -0.01365
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ -0.00805 0.04394 -0.08460 0.02504 0.00000
32 8D 0 0.00010 -0.00092 0.00364 -0.00098 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00061
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 0.99882
7 5PZ 0.00000 1.00546
8 6PX 0.00000 0.00000 0.00478
9 6PY 0.00474 0.00000 0.00000 0.00478
10 6PZ 0.00000 -0.00231 0.00000 0.00000 0.00478
11 7PX 0.00000 0.00000 0.00135 0.00000 0.00000
12 7PY -0.00249 0.00000 0.00000 0.00135 0.00000
13 7PZ 0.00000 0.00129 0.00000 0.00000 -0.00213
14 8D 0 0.00000 -0.00538 0.00000 0.00000 0.00081
15 8D+1 0.00000 0.00000 0.00348 0.00000 0.00000
16 8D-1 -0.00398 0.00000 0.00000 0.00348 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 Cl 1S 0.00000 -0.00218 0.00000 0.00000 0.00065
20 2S 0.00000 0.00864 0.00000 0.00000 -0.00194
21 3S 0.00000 -0.01207 0.00000 0.00000 0.00953
22 4S 0.00000 -0.01343 0.00000 0.00000 0.01132
23 5PX 0.00000 0.00000 -0.01753 0.00000 0.00000
24 5PY 0.00680 0.00000 0.00000 -0.01753 0.00000
25 5PZ 0.00000 -0.01662 0.00000 0.00000 0.01663
26 6PX 0.00000 0.00000 0.04122 0.00000 0.00000
27 6PY -0.01626 0.00000 0.00000 0.04122 0.00000
28 6PZ 0.00000 0.03927 0.00000 0.00000 -0.03809
29 7PX 0.00000 0.00000 0.03451 0.00000 0.00000
30 7PY -0.01365 0.00000 0.00000 0.03451 0.00000
31 7PZ 0.00000 0.03871 0.00000 0.00000 -0.03218
32 8D 0 0.00000 0.00016 0.00000 0.00000 0.00149
33 8D+1 0.00000 0.00000 -0.00109 0.00000 0.00000
34 8D-1 -0.00061 0.00000 0.00000 -0.00109 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 0.00040
12 7PY 0.00000 0.00040
13 7PZ 0.00000 0.00000 0.00126
14 8D 0 0.00000 0.00000 -0.00021 0.00024
15 8D+1 0.00101 0.00000 0.00000 0.00000 0.00259
16 8D-1 0.00000 0.00101 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 Cl 1S 0.00000 0.00000 0.00072 0.00035 0.00000
20 2S 0.00000 0.00000 -0.00261 -0.00084 0.00000
21 3S 0.00000 0.00000 0.00380 0.00568 0.00000
22 4S 0.00000 0.00000 0.00455 0.00669 0.00000
23 5PX -0.00506 0.00000 0.00000 0.00000 -0.01305
24 5PY 0.00000 -0.00506 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 -0.00901 0.00208 0.00000
26 6PX 0.01190 0.00000 0.00000 0.00000 0.03045
27 6PY 0.00000 0.01190 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.02069 -0.00468 0.00000
29 7PX 0.00996 0.00000 0.00000 0.00000 0.02549
30 7PY 0.00000 0.00996 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.01749 -0.00397 0.00000
32 8D 0 0.00000 0.00000 -0.00068 0.00024 0.00000
33 8D+1 -0.00031 0.00000 0.00000 0.00000 -0.00080
34 8D-1 0.00000 -0.00031 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 0.00259
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 Cl 1S 0.00000 0.00000 0.00000 1.08749
20 2S 0.00000 0.00000 0.00000 -0.31957 1.16973
21 3S 0.00000 0.00000 0.00000 0.02949 -0.10710
22 4S 0.00000 0.00000 0.00000 0.05104 -0.19369
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY -0.01305 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 -0.00094 0.00210
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.03045 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00248 -0.00603
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.02549 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00114 -0.00084
32 8D 0 0.00000 0.00000 0.00000 0.00052 -0.00208
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 -0.00080 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 0.22914
22 4S 0.27401 0.33153
23 5PX 0.00000 0.00000 1.06287
24 5PY 0.00000 0.00000 0.00000 1.06287
25 5PZ -0.00799 -0.00947 0.00000 0.00000 1.06156
26 6PX 0.00000 0.00000 -0.15038 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 -0.15038 0.00000
28 6PZ 0.01977 0.02285 0.00000 0.00000 -0.14658
29 7PX 0.00000 0.00000 -0.12521 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 -0.12521 0.00000
31 7PZ 0.01688 0.01927 0.00000 0.00000 -0.12335
32 8D 0 0.00258 0.00316 0.00000 0.00000 0.00495
33 8D+1 0.00000 0.00000 0.00385 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00385 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 0.35909
27 6PY 0.00000 0.35909
28 6PZ 0.00000 0.00000 0.34856
29 7PX 0.30062 0.00000 0.00000 0.25167
30 7PY 0.00000 0.30062 0.00000 0.00000 0.25167
31 7PZ 0.00000 0.00000 0.29482 0.00000 0.00000
32 8D 0 0.00000 0.00000 -0.01210 0.00000 0.00000
33 8D+1 -0.00946 0.00000 0.00000 -0.00792 0.00000
34 8D-1 0.00000 -0.00946 0.00000 0.00000 -0.00792
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 0.24941
32 8D 0 -0.01022 0.00047
33 8D+1 0.00000 0.00000 0.00025
34 8D-1 0.00000 0.00000 0.00000 0.00025
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 2.13118
2 2S -0.13145 2.14297
3 3S 0.00000 -0.00103 0.05923
4 4S 0.00004 -0.00057 -0.01482 0.00519
5 5PX 0.00000 0.00000 0.00000 0.00000 1.99764
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 0.00147
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 -0.00022
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 Cl 1S 0.00000 0.00000 0.00001 0.00001 0.00000
20 2S 0.00000 0.00000 -0.00022 -0.00022 0.00000
21 3S 0.00000 -0.00004 0.00245 0.00160 0.00000
22 4S 0.00001 -0.00063 0.00533 0.00352 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 -0.00085 0.00010 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00007
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 -0.00057 0.01961 -0.00239 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 -0.00075
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00020 -0.01032 0.05428 -0.00805 0.00000
32 8D 0 0.00000 -0.00002 0.00021 -0.00001 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
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 1.99764
7 5PZ 0.00000 2.01093
8 6PX 0.00000 0.00000 0.00955
9 6PY 0.00147 0.00000 0.00000 0.00955
10 6PZ 0.00000 -0.00071 0.00000 0.00000 0.00955
11 7PX 0.00000 0.00000 0.00182 0.00000 0.00000
12 7PY -0.00022 0.00000 0.00000 0.00182 0.00000
13 7PZ 0.00000 0.00012 0.00000 0.00000 -0.00287
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 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00002
20 2S 0.00000 0.00001 0.00000 0.00000 -0.00035
21 3S 0.00000 -0.00022 0.00000 0.00000 0.00634
22 4S 0.00000 -0.00112 0.00000 0.00000 0.01181
23 5PX 0.00000 0.00000 -0.00031 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 -0.00031 0.00000
25 5PZ 0.00000 0.00002 0.00000 0.00000 -0.00045
26 6PX 0.00000 0.00000 0.00733 0.00000 0.00000
27 6PY -0.00007 0.00000 0.00000 0.00733 0.00000
28 6PZ 0.00000 -0.00147 0.00000 0.00000 0.00900
29 7PX 0.00000 0.00000 0.02128 0.00000 0.00000
30 7PY -0.00075 0.00000 0.00000 0.02128 0.00000
31 7PZ 0.00000 -0.00874 0.00000 0.00000 0.01696
32 8D 0 0.00000 0.00001 0.00000 0.00000 0.00004
33 8D+1 0.00000 0.00000 0.00013 0.00000 0.00000
34 8D-1 0.00001 0.00000 0.00000 0.00013 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 0.00080
12 7PY 0.00000 0.00080
13 7PZ 0.00000 0.00000 0.00252
14 8D 0 0.00000 0.00000 0.00000 0.00048
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00518
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 Cl 1S 0.00000 0.00000 0.00001 0.00001 0.00000
20 2S 0.00000 0.00000 -0.00027 -0.00021 0.00000
21 3S 0.00000 0.00000 0.00157 0.00452 0.00000
22 4S 0.00000 0.00000 0.00329 0.00670 0.00000
23 5PX -0.00005 0.00000 0.00000 0.00000 -0.00054
24 5PY 0.00000 -0.00005 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 -0.00002 -0.00009 0.00000
26 6PX 0.00130 0.00000 0.00000 0.00000 0.01149
27 6PY 0.00000 0.00130 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00048 0.00132 0.00000
29 7PX 0.00440 0.00000 0.00000 0.00000 0.02440
30 7PY 0.00000 0.00440 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00212 0.00092 0.00000
32 8D 0 0.00000 0.00000 0.00001 0.00001 0.00000
33 8D+1 0.00001 0.00000 0.00000 0.00000 0.00020
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
16 17 18 19 20
16 8D-1 0.00518
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 Cl 1S 0.00000 0.00000 0.00000 2.17498
20 2S 0.00000 0.00000 0.00000 -0.17656 2.33945
21 3S 0.00000 0.00000 0.00000 -0.00310 -0.03545
22 4S 0.00000 0.00000 0.00000 0.00473 -0.11915
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY -0.00054 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 0.01149 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 0.02440 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 0.00020 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 0.45827
22 4S 0.46231 0.66307
23 5PX 0.00000 0.00000 2.12574
24 5PY 0.00000 0.00000 0.00000 2.12574
25 5PZ 0.00000 0.00000 0.00000 0.00000 2.12313
26 6PX 0.00000 0.00000 -0.10232 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 -0.10232 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.09973
29 7PX 0.00000 0.00000 -0.02243 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 -0.02243 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.02209
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 0.71819
27 6PY 0.00000 0.71819
28 6PZ 0.00000 0.00000 0.69713
29 7PX 0.37240 0.00000 0.00000 0.50335
30 7PY 0.00000 0.37240 0.00000 0.00000 0.50335
31 7PZ 0.00000 0.00000 0.36521 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 0.49882
32 8D 0 0.00000 0.00094
33 8D+1 0.00000 0.00000 0.00050
34 8D-1 0.00000 0.00000 0.00000 0.00050
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 1.99834 0.99917 0.99917 0.00000
3 3S 0.12420 0.06210 0.06210 0.00000
4 4S -0.01561 -0.00780 -0.00780 0.00000
5 5PX 1.99807 0.99903 0.99903 0.00000
6 5PY 1.99807 0.99903 0.99903 0.00000
7 5PZ 1.99881 0.99940 0.99940 0.00000
8 6PX 0.04127 0.02063 0.02063 0.00000
9 6PY 0.04127 0.02063 0.02063 0.00000
10 6PZ 0.04933 0.02467 0.02467 0.00000
11 7PX 0.00805 0.00402 0.00402 0.00000
12 7PY 0.00805 0.00402 0.00402 0.00000
13 7PZ 0.00695 0.00348 0.00348 0.00000
14 8D 0 0.01366 0.00683 0.00683 0.00000
15 8D+1 0.04072 0.02036 0.02036 0.00000
16 8D-1 0.04072 0.02036 0.02036 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 Cl 1S 2.00011 1.00005 1.00005 0.00000
20 2S 2.00703 1.00351 1.00351 0.00000
21 3S 0.89825 0.44912 0.44912 0.00000
22 4S 1.03985 0.51992 0.51992 0.00000
23 5PX 2.00010 1.00005 1.00005 0.00000
24 5PY 2.00010 1.00005 1.00005 0.00000
25 5PZ 2.00002 1.00001 1.00001 0.00000
26 6PX 1.00832 0.50416 0.50416 0.00000
27 6PY 1.00832 0.50416 0.50416 0.00000
28 6PZ 0.98857 0.49429 0.49429 0.00000
29 7PX 0.90264 0.45132 0.45132 0.00000
30 7PY 0.90264 0.45132 0.45132 0.00000
31 7PZ 0.88931 0.44465 0.44465 0.00000
32 8D 0 0.00119 0.00059 0.00059 0.00000
33 8D+1 0.00083 0.00042 0.00042 0.00000
34 8D-1 0.00083 0.00042 0.00042 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 10.098042 0.253830
2 Cl 0.253830 17.394298
Atomic-Atomic Spin Densities.
1 2
1 Na 0.000000 0.000000
2 Cl 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Na 0.648128 0.000000
2 Cl -0.648128 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 0.648128 0.000000
2 Cl -0.648128 0.000000
Electronic spatial extent (au): <R**2>= 169.3268
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -9.3271 Tot= 9.3271
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -19.1367 YY= -19.1367 ZZ= -10.6964
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.8134 YY= -2.8134 ZZ= 5.6269
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -41.9857 XYY= 0.0000
XXY= 0.0000 XXZ= -8.6932 XZZ= 0.0000 YZZ= 0.0000
YYZ= -8.6932 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -24.4127 YYYY= -24.4127 ZZZZ= -112.5304 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -8.1376 XXZZ= -25.8396 YYZZ= -25.8396
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.191699366092D+01 E-N=-1.570621048760D+03 KE= 6.214484917563D+02
Symmetry A1 KE= 5.071840117767D+02
Symmetry A2 KE= 1.123447584250D-51
Symmetry B1 KE= 5.713223998976D+01
Symmetry B2 KE= 5.713223998976D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -104.698351 137.133824
2 O -40.504985 56.271288
3 O -10.422974 21.783229
4 O -7.889398 20.641628
5 O -7.888600 20.644307
6 O -7.888600 20.644307
7 O -2.826780 6.843225
8 O -1.548990 5.892287
9 O -1.548990 5.892287
10 O -1.548972 5.879466
11 O -0.937184 2.954084
12 O -0.364357 2.085262
13 O -0.348076 2.029526
14 O -0.348076 2.029526
15 V -0.016697 0.181227
16 V 0.035924 0.102313
17 V 0.035924 0.102313
18 V 0.067304 0.196361
19 V 0.111652 0.308650
20 V 0.146658 0.404312
21 V 0.146658 0.404312
22 V 0.207793 0.493854
23 V 0.255453 0.341852
24 V 0.255453 0.341852
25 V 0.301042 0.531987
26 V 0.301042 0.531987
27 V 0.388686 0.876840
28 V 0.922775 3.296147
29 V 0.922775 3.296147
30 V 0.933867 3.482433
31 V 1.093270 2.203503
32 V 1.111576 2.103718
33 V 1.111576 2.103718
34 V 1.155529 2.251325
35 V 1.155529 2.251325
36 V 1.377076 4.251819
Total kinetic energy from orbitals= 6.214484917563D+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 Cl(35) 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 Cl(35) 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 00:03:23 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\Cl1Na1\LOOS\26-Mar-2019\
0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2.3607642\\V
ersion=ES64L-G09RevD.01\State=1-SG\HF=-621.4336176\MP2=-621.5745751\MP
3=-621.5862698\PUHF=-621.4336176\PMP2-0=-621.5745751\MP4SDQ=-621.58632
88\CCSD=-621.5864188\CCSD(T)=-621.5885775\RMSD=2.408e-09\PG=C*V [C*(Na
1Cl1)]\\@
IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS,
BUT TO BREAK UP BOTH, AND MAKE NEW ONES.
-- A. LINCOLN (1848)
Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:03:23 2019.
Reference in New Issue Copy Permalink