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srDFT_G2/G09/Small_core/Atoms/vdz/Na.out
Emmanuel Giner 1ceb42d8bf moved the Large_core data in an other folder
2019-03-27 13:39:18 +01:00

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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/41745/Gau-2308.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2309.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 12:44:18 2019, MaxMem= 0 cpu: 0.1
(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 Wed Mar 27 12:44:18 2019, MaxMem= 33554432 cpu: 0.2
(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 Wed Mar 27 12:44:18 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: 10 primitive shells out of 50 were deleted.
AO basis set (Overlap normalization):
Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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 0.000000000000
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 0.000000000000
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 0.000000000000
0.2307000000D-01 0.1000000000D+01
Atom Na1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
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 0.000000000000
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 0.000000000000
0.2053000000D-01 0.1000000000D+01
Atom Na1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
0.9730000000D-01 0.1000000000D+01
There are 7 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
There are 6 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 3 symmetry adapted basis functions of B1U symmetry.
There are 3 symmetry adapted basis functions of B2U symmetry.
There are 3 symmetry adapted basis functions of B3U symmetry.
18 basis functions, 71 primitive gaussians, 19 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 Wed Mar 27 12:44:19 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= 18 RedAO= T EigKep= 3.46D-01 NBF= 6 1 1 1 0 3 3 3
NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3
Leave Link 302 at Wed Mar 27 12:44:19 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 12:44:19 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -161.623665963404
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG)
The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Wed Mar 27 12:44:19 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=876837.
IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168
LenX= 33527168 LenY= 33526286
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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -161.849538018426
DIIS: error= 1.20D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -161.849538018426 IErMin= 1 ErrMin= 1.20D-02
ErrMax= 1.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-03 BMatP= 2.76D-03
IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.092 Goal= None Shift= 0.000
GapD= 0.092 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=3.65D-03 MaxDP=2.22D-02 OVMax= 9.30D-03
Cycle 2 Pass 1 IDiag 1:
E= -161.850353679259 Delta-E= -0.000815660833 Rises=F Damp=T
DIIS: error= 8.98D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -161.850353679259 IErMin= 2 ErrMin= 8.98D-03
ErrMax= 8.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 2.76D-03
IDIUse=3 WtCom= 9.10D-01 WtEn= 8.98D-02
Coeff-Com: -0.319D+01 0.419D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.291D+01 0.391D+01
Gap= 0.081 Goal= None Shift= 0.000
RMSDP=2.95D-03 MaxDP=1.68D-02 DE=-8.16D-04 OVMax= 5.32D-04
Cycle 3 Pass 1 IDiag 1:
E= -161.853019765186 Delta-E= -0.002666085927 Rises=F Damp=F
DIIS: error= 3.30D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -161.853019765186 IErMin= 3 ErrMin= 3.30D-04
ErrMax= 3.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 1.60D-03
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03
Coeff-Com: -0.171D+00 0.192D+00 0.979D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.171D+00 0.192D+00 0.979D+00
Gap= 0.081 Goal= None Shift= 0.000
RMSDP=1.15D-04 MaxDP=1.33D-03 DE=-2.67D-03 OVMax= 2.46D-04
Cycle 4 Pass 1 IDiag 1:
E= -161.853026584319 Delta-E= -0.000006819133 Rises=F Damp=F
DIIS: error= 2.84D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -161.853026584319 IErMin= 4 ErrMin= 2.84D-05
ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-09 BMatP= 2.03D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.365D-01 0.505D-01-0.132D+00 0.112D+01
Coeff: -0.365D-01 0.505D-01-0.132D+00 0.112D+01
Gap= 0.081 Goal= None Shift= 0.000
RMSDP=9.10D-06 MaxDP=1.25D-04 DE=-6.82D-06 OVMax= 1.79D-05
Cycle 5 Pass 1 IDiag 1:
E= -161.853026641325 Delta-E= -0.000000057005 Rises=F Damp=F
DIIS: error= 4.40D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -161.853026641325 IErMin= 5 ErrMin= 4.40D-06
ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 8.20D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.365D-02 0.484D-02-0.920D-02-0.410D-01 0.105D+01
Coeff: -0.365D-02 0.484D-02-0.920D-02-0.410D-01 0.105D+01
Gap= 0.081 Goal= None Shift= 0.000
RMSDP=1.49D-06 MaxDP=1.69D-05 DE=-5.70D-08 OVMax= 2.26D-06
Cycle 6 Pass 1 IDiag 1:
E= -161.853026642250 Delta-E= -0.000000000925 Rises=F Damp=F
DIIS: error= 4.29D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -161.853026642250 IErMin= 6 ErrMin= 4.29D-07
ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-12 BMatP= 2.02D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.138D-03 0.190D-03-0.231D-03 0.785D-02-0.155D+00 0.115D+01
Coeff: -0.138D-03 0.190D-03-0.231D-03 0.785D-02-0.155D+00 0.115D+01
Gap= 0.081 Goal= None Shift= 0.000
RMSDP=1.85D-07 MaxDP=2.33D-06 DE=-9.25D-10 OVMax= 1.93D-07
Cycle 7 Pass 1 IDiag 1:
E= -161.853026642259 Delta-E= -0.000000000009 Rises=F Damp=F
DIIS: error= 1.69D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -161.853026642259 IErMin= 7 ErrMin= 1.69D-08
ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-15 BMatP= 1.87D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.275D-05 0.370D-05-0.181D-05-0.236D-04-0.821D-03-0.295D-01
Coeff-Com: 0.103D+01
Coeff: -0.275D-05 0.370D-05-0.181D-05-0.236D-04-0.821D-03-0.295D-01
Coeff: 0.103D+01
Gap= 0.081 Goal= None Shift= 0.000
RMSDP=7.62D-09 MaxDP=9.66D-08 DE=-8.70D-12 OVMax= 7.85D-09
SCF Done: E(ROHF) = -161.853026642 A.U. after 7 cycles
NFock= 7 Conv=0.76D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.618442173908D+02 PE=-3.897121852073D+02 EE= 6.601494117425D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Wed Mar 27 12:44:20 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 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= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.45D-05
Largest core mixing into a valence orbital is 1.38D-05
Largest valence mixing into a core orbital is 1.43D-05
Largest core mixing into a valence orbital is 1.37D-05
Range of M.O.s used for correlation: 2 18
NBasis= 18 NAE= 6 NBE= 5 NFC= 1 NFV= 0
NROrb= 17 NOA= 5 NOB= 4 NVA= 12 NVB= 13
Singles contribution to E2= -0.2429830295D-04
Leave Link 801 at Wed Mar 27 12:44:20 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 5 LenV= 33373702
LASXX= 1195 LTotXX= 1195 LenRXX= 1195
LTotAB= 1683 MaxLAS= 16150 LenRXY= 16150
NonZer= 18190 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 738241
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= 33373702
LASXX= 1015 LTotXX= 1015 LenRXX= 12920
LTotAB= 684 MaxLAS= 12920 LenRXY= 684
NonZer= 14552 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 734500
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 = 0.7819316810D-04 E2= -0.2018526965D-03
alpha-beta T2 = 0.2564168088D-03 E2= -0.7809015746D-03
beta-beta T2 = 0.3748986968D-04 E2= -0.1368882548D-03
ANorm= 0.1000193392D+01
E2 = -0.1143940829D-02 EUMP2 = -0.16185417058309D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.16185302664D+03 E(PMP2)= -0.16185417058D+03
Leave Link 804 at Wed Mar 27 12:44:21 2019, MaxMem= 33554432 cpu: 0.4
(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=838500.
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= 171 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)= -0.22993558D-04
Maximum subspace dimension= 5
Norm of the A-vectors is 2.2264678D-05 conv= 1.00D-05.
RLE energy= -0.0011439813
E3= 0.23078948D-04 EROMP3= -0.16185414750D+03
E4(SDQ)= -0.39309621D-04 ROMP4(SDQ)= -0.16185418681D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.11439813E-02 E(Corr)= -161.85417062
NORM(A)= 0.10001934D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.3498758D-02 conv= 1.00D-05.
RLE energy= -0.0011438685
DE(Corr)= -0.11204559E-02 E(CORR)= -161.85414710 Delta= 2.35D-05
NORM(A)= 0.10001934D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.3430566D-02 conv= 1.00D-05.
RLE energy= -0.0011452165
DE(Corr)= -0.11206445E-02 E(CORR)= -161.85414729 Delta=-1.89D-07
NORM(A)= 0.10001948D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.2611261D-02 conv= 1.00D-05.
RLE energy= -0.0011350448
DE(Corr)= -0.11232385E-02 E(CORR)= -161.85414988 Delta=-2.59D-06
NORM(A)= 0.10001861D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.9669977D-02 conv= 1.00D-05.
RLE energy= -0.0011619586
DE(Corr)= -0.11010833E-02 E(CORR)= -161.85412773 Delta= 2.22D-05
NORM(A)= 0.10002261D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 5.9506363D-04 conv= 1.00D-05.
RLE energy= -0.0011629329
DE(Corr)= -0.11610152E-02 E(CORR)= -161.85418766 Delta=-5.99D-05
NORM(A)= 0.10002283D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 5.7469569D-06 conv= 1.00D-05.
RLE energy= -0.0011629139
DE(Corr)= -0.11629049E-02 E(CORR)= -161.85418955 Delta=-1.89D-06
NORM(A)= 0.10002283D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.4270737D-06 conv= 1.00D-05.
RLE energy= -0.0011629118
DE(Corr)= -0.11629122E-02 E(CORR)= -161.85418955 Delta=-7.29D-09
NORM(A)= 0.10002283D+01
CI/CC converged in 8 iterations to DelEn=-7.29D-09 Conv= 1.00D-07 ErrA1= 1.43D-06 Conv= 1.00D-05
Largest amplitude= 3.62D-03
Time for triples= 3.46 seconds.
T4(CCSD)= -0.23682368D-04
T5(CCSD)= 0.61524624D-06
CCSD(T)= -0.16185421262D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 12:44:34 2019, MaxMem= 33554432 cpu: 7.6
(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) (A1G) (T1U) (T1U) (T1U) (EG)
(T2G) (T2G) (T2G) (EG)
The electronic state is 2-A1G.
Alpha occ. eigenvalues -- -40.47959 -2.80051 -1.51928 -1.51928 -1.51928
Alpha occ. eigenvalues -- -0.18207
Alpha virt. eigenvalues -- 0.02371 0.02371 0.02371 0.10557 0.14607
Alpha virt. eigenvalues -- 0.14607 0.14607 0.26573 0.26573 0.26573
Alpha virt. eigenvalues -- 0.26573 0.26573
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -40.47959 -2.80051 -1.51928 -1.51928 -1.51928
1 1 Na 1S 1.00258 -0.24523 0.00000 0.00000 0.00000
2 2S -0.01065 1.03098 0.00000 0.00000 0.00000
3 3S -0.00041 0.01225 0.00000 0.00000 0.00000
4 4S 0.00024 -0.00568 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99881
6 5PY 0.00000 0.00000 0.99881 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.99881 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00813
9 6PY 0.00000 0.00000 0.00813 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00813 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00197
12 7PY 0.00000 0.00000 -0.00197 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 -0.00197 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
6 7 8 9 10
(A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V
Eigenvalues -- -0.18207 0.02371 0.02371 0.02371 0.10557
1 1 Na 1S 0.03691 0.00000 0.00000 0.00000 -0.03455
2 2S -0.19122 0.00000 0.00000 0.00000 -0.00100
3 3S 0.61663 0.00000 0.00000 0.00000 -1.99628
4 4S 0.43078 0.00000 0.00000 0.00000 2.04434
5 5PX 0.00000 0.00000 0.00000 -0.05293 0.00000
6 5PY 0.00000 -0.05293 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.05293 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.03610 0.00000
9 6PY 0.00000 0.03610 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.03610 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.97658 0.00000
12 7PY 0.00000 0.97658 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.97658 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
11 12 13 14 15
(T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V
Eigenvalues -- 0.14607 0.14607 0.14607 0.26573 0.26573
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 5PX 0.00000 0.00000 -0.17546 0.00000 0.00000
6 5PY -0.17546 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -0.17546 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 1.36992 0.00000 0.00000
9 6PY 1.36992 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 1.36992 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.93977 0.00000 0.00000
12 7PY -0.93977 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.93977 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.99837 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 1.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.05703 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18
(T2G)--V (T2G)--V (EG)--V
Eigenvalues -- 0.26573 0.26573 0.26573
1 1 Na 1S 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.05703
15 8D+1 0.00000 0.00000 0.00000
16 8D-1 1.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.99837
18 8D-2 0.00000 1.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Na 1S 1.06667
2 2S -0.27056 1.09960
3 3S 0.01934 -0.10528 0.38038
4 4S 0.01753 -0.08823 0.26556 0.18560
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99762
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 0.00812
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 -0.00197
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
6 7 8 9 10
6 5PY 0.99762
7 5PZ 0.00000 0.99762
8 6PX 0.00000 0.00000 0.00007
9 6PY 0.00812 0.00000 0.00000 0.00007
10 6PZ 0.00000 0.00812 0.00000 0.00000 0.00007
11 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000
12 7PY -0.00197 0.00000 0.00000 -0.00002 0.00000
13 7PZ 0.00000 -0.00197 0.00000 0.00000 -0.00002
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
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 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
16 17 18
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Na 1S 1.06531
2 2S -0.26351 1.06304
3 3S -0.00342 0.01264 0.00015
4 4S 0.00163 -0.00586 -0.00007 0.00003
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99762
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 0.00812
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 -0.00197
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
6 7 8 9 10
6 5PY 0.99762
7 5PZ 0.00000 0.99762
8 6PX 0.00000 0.00000 0.00007
9 6PY 0.00812 0.00000 0.00000 0.00007
10 6PZ 0.00000 0.00812 0.00000 0.00000 0.00007
11 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000
12 7PY -0.00197 0.00000 0.00000 -0.00002 0.00000
13 7PZ 0.00000 -0.00197 0.00000 0.00000 -0.00002
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
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 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
16 17 18
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Na 1S 2.13199
2 2S -0.13243 2.16264
3 3S 0.00005 -0.01545 0.38053
4 4S 0.00038 -0.01594 0.23300 0.18563
5 5PX 0.00000 0.00000 0.00000 0.00000 1.99523
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 0.00251
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 -0.00018
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
6 7 8 9 10
6 5PY 1.99523
7 5PZ 0.00000 1.99523
8 6PX 0.00000 0.00000 0.00013
9 6PY 0.00251 0.00000 0.00000 0.00013
10 6PZ 0.00000 0.00251 0.00000 0.00000 0.00013
11 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000
12 7PY -0.00018 0.00000 0.00000 -0.00002 0.00000
13 7PZ 0.00000 -0.00018 0.00000 0.00000 -0.00002
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
11 12 13 14 15
11 7PX 0.00001
12 7PY 0.00000 0.00001
13 7PZ 0.00000 0.00000 0.00001
14 8D 0 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
16 17 18
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Na 1S 1.99999 1.00000 0.99999 0.00000
2 2S 1.99881 1.00000 0.99881 0.00119
3 3S 0.59813 0.59594 0.00219 0.59376
4 4S 0.40307 0.40406 -0.00099 0.40505
5 5PX 1.99757 0.99878 0.99878 0.00000
6 5PY 1.99757 0.99878 0.99878 0.00000
7 5PZ 1.99757 0.99878 0.99878 0.00000
8 6PX 0.00262 0.00131 0.00131 0.00000
9 6PY 0.00262 0.00131 0.00131 0.00000
10 6PZ 0.00262 0.00131 0.00131 0.00000
11 7PX -0.00019 -0.00009 -0.00009 0.00000
12 7PY -0.00019 -0.00009 -0.00009 0.00000
13 7PZ -0.00019 -0.00009 -0.00009 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 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>= 27.1375
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= -12.1670 YY= -12.1670 ZZ= -12.1670
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= -56.8648 YYYY= -56.8648 ZZZZ= -56.8648 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -18.9549 XXZZ= -18.9549 YYZZ= -18.9549
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-3.897121855354D+02 KE= 1.618442173908D+02
Symmetry AG KE= 1.265016527991D+02
Symmetry B1G KE= 2.336492334384D-61
Symmetry B2G KE= 2.531264198665D-61
Symmetry B3G KE= 2.527005677590D-61
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 1.178085486389D+01
Symmetry B2U KE= 1.178085486389D+01
Symmetry B3U KE= 1.178085486389D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -40.479593 56.271940
2 (A1G)--O -2.800515 6.843948
3 (T1U)--O -1.519281 5.890427
4 (T1U)--O -1.519281 5.890427
5 (T1U)--O -1.519281 5.890427
6 (A1G)--O -0.182072 0.269877
7 (T1U)--V 0.023711 0.068896
8 (T1U)--V 0.023711 0.068896
9 (T1U)--V 0.023711 0.068896
10 (A1G)--V 0.105569 0.230090
11 (T1U)--V 0.146065 0.394625
12 (T1U)--V 0.146065 0.394625
13 (T1U)--V 0.146065 0.394625
14 (EG)--V 0.265731 0.340550
15 (T2G)--V 0.265731 0.340550
16 (T2G)--V 0.265731 0.340550
17 (T2G)--V 0.265731 0.340550
18 (EG)--V 0.265731 0.340550
Total kinetic energy from orbitals= 1.621140940674D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Na(23) 0.51728 611.95372 218.36030 204.12579
--------------------------------------------------------
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 Wed Mar 27 12:44:35 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Na1(2)\LOOS\27-Mar-2019
\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\
\0,2\Na\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8530266\MP2=-161
.8541706\MP3=-161.8541475\PUHF=-161.8530266\PMP2-0=-161.8541706\MP4SDQ
=-161.8541868\CCSD=-161.8541896\CCSD(T)=-161.8542126\RMSD=7.616e-09\PG
=OH [O(Na1)]\\@
THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS,
AND HAVE NOT LOVE,
I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL.
AND THOUGH I HAVE THE GIFT OF PROPHECY,
AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE.
AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS,
AND HAVE NOT LOVE, I AM NOTHING.
AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR,
AND THOUGH I GIVE MY BODY TO BE BURNED,
AND HAVE NOT LOVE IT PROFITETH ME NOTHING.
LOVE SUFFERETH LONG, AND IS KIND,
LOVE ENVIETH NOT,
LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP,
DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN,
IS NOT EASILY PROVOKED, THINKETH NO EVIL,
REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH,
BEARETH ALL THINGS, BELIEVETH ALL THINGS,
HOPETH ALL THINGS, ENDURETH ALL THINGS.
LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL,
WHETHER THERE BE TONGUES, THEY SHALL CEASE,
WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY.
FOR WE KNOW IN PART, AND WE PROPHESY IN PART.
BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART
SHALL BE DONE AWAY.
WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD,
I THOUGHT AS A CHILD.
BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS.
FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE.
NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN.
AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE.
BUT THE GREATEST OF THESE IS LOVE.
I CORINTHIANS 13
Job cpu time: 0 days 0 hours 0 minutes 10.2 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 12:44:35 2019.
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