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srDFT_G2/G09/Small_core/Atoms/avtz/Mg.out

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aug
2019-04-05 20:48:30 +02:00
Entering Gaussian System, Link 0=g09
Input=Mg.inp
Output=Mg.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43350/Gau-34283.inp" -scrdir="/mnt/beegfs/tmpdir/43350/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34284.
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
5-Apr-2019
******************************************
-----------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint
-----------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,7=10,11=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 Fri Apr 5 14:48:08 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Mg
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= 24
AtmWgt= 23.9850450
NucSpn= 0
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 0.0000000
AtZNuc= 12.0000000
Leave Link 101 at Fri Apr 5 14:48:08 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 12 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry Mg
Framework group OH[O(Mg)]
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 12 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Fri Apr 5 14:48:08 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 14 primitive shells out of 66 were deleted.
AO basis set (Overlap normalization):
Atom Mg1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.1649000000D+06 0.7284663978D-04
0.2471000000D+05 0.5655130773D-03
0.5628000000D+04 0.2956746840D-02
0.1596000000D+04 0.1227125841D-01
0.5210000000D+03 0.4264479769D-01
0.1880000000D+03 0.1227472434D+00
0.7301000000D+02 0.2741814630D+00
0.2990000000D+02 0.4005758598D+00
0.1254000000D+02 0.2635158449D+00
0.4306000000D+01 0.3470335685D-01
0.7417000000D+00 0.5027751519D-02
Atom Mg1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1596000000D+04 -0.3592771708D-04
0.5210000000D+03 -0.2438981411D-03
0.1880000000D+03 -0.2467083263D-02
0.7301000000D+02 -0.1286847819D-01
0.2990000000D+02 -0.5657331513D-01
0.1254000000D+02 -0.8419644668D-01
0.4306000000D+01 0.1950408446D+00
0.1826000000D+01 0.5662146720D+00
0.7417000000D+00 0.3618685040D+00
Atom Mg1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.5210000000D+03 0.5330378663D-05
0.7301000000D+02 0.2440216066D-03
0.2990000000D+02 0.8853848983D-03
0.1254000000D+02 0.3091029187D-02
0.4306000000D+01 -0.1141639583D-01
0.1826000000D+01 -0.7041727597D-01
0.7417000000D+00 -0.2870483765D+00
0.7612000000D-01 0.1091535994D+01
Atom Mg1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.1457000000D+00 0.1000000000D+01
Atom Mg1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.3310000000D-01 0.1000000000D+01
Atom Mg1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
0.1357220000D-01 0.1000000000D+01
Atom Mg1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.3169000000D+03 0.2074665815D-02
0.7486000000D+02 0.1628176910D-01
0.2372000000D+02 0.7384205981D-01
0.8669000000D+01 0.2142052614D+00
0.3363000000D+01 0.3819521783D+00
0.1310000000D+01 0.3978743716D+00
0.4911000000D+00 0.1525000654D+00
Atom Mg1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
0.2372000000D+02 -0.1083719177D-02
0.8669000000D+01 -0.6019129471D-02
0.3363000000D+01 -0.2024619303D-01
0.1310000000D+01 -0.4432394861D-01
0.4911000000D+00 -0.8205727008D-01
0.2364000000D+00 0.1088480591D+01
Atom Mg1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
0.8733000000D-01 0.1000000000D+01
Atom Mg1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
0.3237000000D-01 0.1000000000D+01
Atom Mg1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
0.9172200000D-02 0.1000000000D+01
Atom Mg1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
0.1260000000D+00 0.1000000000D+01
Atom Mg1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
0.2940000000D+00 0.1000000000D+01
Atom Mg1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
0.2511115000D-01 0.1000000000D+01
Atom Mg1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000
0.2520000000D+00 0.1000000000D+01
Atom Mg1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000
0.6751951000D-01 0.1000000000D+01
There are 15 symmetry adapted cartesian basis functions of AG symmetry.
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 11 symmetry adapted cartesian basis functions of B1U symmetry.
There are 11 symmetry adapted cartesian basis functions of B2U symmetry.
There are 11 symmetry adapted cartesian basis functions of B3U symmetry.
There are 12 symmetry adapted basis functions of AG symmetry.
There are 3 symmetry adapted basis functions of B1G symmetry.
There are 3 symmetry adapted basis functions of B2G symmetry.
There are 3 symmetry adapted basis functions of B3G symmetry.
There are 2 symmetry adapted basis functions of AU symmetry.
There are 9 symmetry adapted basis functions of B1U symmetry.
There are 9 symmetry adapted basis functions of B2U symmetry.
There are 9 symmetry adapted basis functions of B3U symmetry.
50 basis functions, 117 primitive gaussians, 59 cartesian basis functions
6 alpha electrons 6 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 Fri Apr 5 14:48:08 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= 50 RedAO= T EigKep= 3.59D-02 NBF= 12 3 3 3 2 9 9 9
NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 2 9 9 9
Leave Link 302 at Fri Apr 5 14:48:08 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 14:48:09 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 9.17D-03 ExpMax= 1.65D+05 ExpMxC= 1.60D+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= -199.341075192914
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) (T1U) (T1U) (T1U) (A1G)
(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U)
(T1U) (T1U) (T1U) (A1G)
The electronic state of the initial guess is 1-A1G.
Leave Link 401 at Fri Apr 5 14:48:09 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=2828289.
IVT= 30549 IEndB= 30549 NGot= 33554432 MDV= 33302248
LenX= 33302248 LenY= 33298326
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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -199.598322735370
DIIS: error= 5.56D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -199.598322735370 IErMin= 1 ErrMin= 5.56D-02
ErrMax= 5.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-02 BMatP= 3.82D-02
IDIUse=3 WtCom= 4.44D-01 WtEn= 5.56D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.296 Goal= None Shift= 0.000
GapD= 0.296 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=4.79D-03 MaxDP=9.94D-02 OVMax= 2.24D-02
Cycle 2 Pass 1 IDiag 1:
E= -199.605797430565 Delta-E= -0.007474695195 Rises=F Damp=T
DIIS: error= 2.68D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -199.605797430565 IErMin= 2 ErrMin= 2.68D-02
ErrMax= 2.68D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-03 BMatP= 3.82D-02
IDIUse=3 WtCom= 7.32D-01 WtEn= 2.68D-01
Coeff-Com: -0.939D+00 0.194D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.687D+00 0.169D+01
Gap= 0.268 Goal= None Shift= 0.000
RMSDP=2.33D-03 MaxDP=4.80D-02 DE=-7.47D-03 OVMax= 7.56D-03
Cycle 3 Pass 1 IDiag 1:
E= -199.613329776098 Delta-E= -0.007532345533 Rises=F Damp=F
DIIS: error= 8.14D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -199.613329776098 IErMin= 3 ErrMin= 8.14D-04
ErrMax= 8.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-06 BMatP= 9.05D-03
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.14D-03
Coeff-Com: 0.241D+00-0.502D+00 0.126D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.239D+00-0.498D+00 0.126D+01
Gap= 0.269 Goal= None Shift= 0.000
RMSDP=1.89D-04 MaxDP=4.27D-03 DE=-7.53D-03 OVMax= 4.01D-03
Cycle 4 Pass 1 IDiag 1:
E= -199.613350595963 Delta-E= -0.000020819865 Rises=F Damp=F
DIIS: error= 9.22D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -199.613350595963 IErMin= 4 ErrMin= 9.22D-05
ErrMax= 9.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 7.40D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.458D-01 0.950D-01-0.271D+00 0.122D+01
Coeff: -0.458D-01 0.950D-01-0.271D+00 0.122D+01
Gap= 0.269 Goal= None Shift= 0.000
RMSDP=2.79D-05 MaxDP=6.93D-04 DE=-2.08D-05 OVMax= 7.97D-04
Cycle 5 Pass 1 IDiag 1:
E= -199.613351081769 Delta-E= -0.000000485806 Rises=F Damp=F
DIIS: error= 1.47D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -199.613351081769 IErMin= 5 ErrMin= 1.47D-05
ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 1.06D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.368D-02-0.763D-02 0.258D-01-0.221D+00 0.120D+01
Coeff: 0.368D-02-0.763D-02 0.258D-01-0.221D+00 0.120D+01
Gap= 0.269 Goal= None Shift= 0.000
RMSDP=4.17D-06 MaxDP=1.33D-04 DE=-4.86D-07 OVMax= 1.40D-04
Cycle 6 Pass 1 IDiag 1:
E= -199.613351092859 Delta-E= -0.000000011090 Rises=F Damp=F
DIIS: error= 1.74D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -199.613351092859 IErMin= 6 ErrMin= 1.74D-06
ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-11 BMatP= 1.56D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.960D-03 0.197D-02-0.648D-02 0.633D-01-0.417D+00 0.136D+01
Coeff: -0.960D-03 0.197D-02-0.648D-02 0.633D-01-0.417D+00 0.136D+01
Gap= 0.269 Goal= None Shift= 0.000
RMSDP=9.65D-07 MaxDP=2.01D-05 DE=-1.11D-08 OVMax= 2.25D-05
Cycle 7 Pass 1 IDiag 1:
E= -199.613351093073 Delta-E= -0.000000000214 Rises=F Damp=F
DIIS: error= 1.22D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -199.613351093073 IErMin= 7 ErrMin= 1.22D-07
ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 2.37D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.233D-03-0.477D-03 0.153D-02-0.147D-01 0.971D-01-0.347D+00
Coeff-Com: 0.126D+01
Coeff: 0.233D-03-0.477D-03 0.153D-02-0.147D-01 0.971D-01-0.347D+00
Coeff: 0.126D+01
Gap= 0.269 Goal= None Shift= 0.000
RMSDP=1.06D-07 MaxDP=2.53D-06 DE=-2.14D-10 OVMax= 1.39D-06
Cycle 8 Pass 1 IDiag 1:
E= -199.613351093074 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 6.69D-09 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -199.613351093074 IErMin= 8 ErrMin= 6.69D-09
ErrMax= 6.69D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-16 BMatP= 1.19D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.846D-05 0.172D-04-0.476D-04 0.437D-03-0.240D-02 0.716D-02
Coeff-Com: -0.423D-01 0.104D+01
Coeff: -0.846D-05 0.172D-04-0.476D-04 0.437D-03-0.240D-02 0.716D-02
Coeff: -0.423D-01 0.104D+01
Gap= 0.269 Goal= None Shift= 0.000
RMSDP=3.46D-09 MaxDP=9.29D-08 DE=-5.40D-13 OVMax= 4.48D-08
SCF Done: E(ROHF) = -199.613351093 A.U. after 8 cycles
NFock= 8 Conv=0.35D-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= 1.996092215259D+02 PE=-4.790378231424D+02 EE= 7.981525052343D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Fri Apr 5 14:48:10 2019, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 9.17D-03 ExpMax= 1.65D+05 ExpMxC= 1.60D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 2.14D-05
Largest core mixing into a valence orbital is 1.29D-05
Largest valence mixing into a core orbital is 2.14D-05
Largest core mixing into a valence orbital is 1.29D-05
Range of M.O.s used for correlation: 2 50
NBasis= 50 NAE= 6 NBE= 6 NFC= 1 NFV= 0
NROrb= 49 NOA= 5 NOB= 5 NVA= 44 NVB= 44
Singles contribution to E2= -0.5002626834D-18
Leave Link 801 at Fri Apr 5 14:48:11 2019, MaxMem= 33554432 cpu: 0.5
(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= 33266427
LASXX= 34791 LTotXX= 34791 LenRXX= 34791
LTotAB= 38311 MaxLAS= 433650 LenRXY= 433650
NonZer= 470400 LenScr= 1310720 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1779161
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= 5 LenV= 33266427
LASXX= 34791 LTotXX= 34791 LenRXX= 433650
LTotAB= 30696 MaxLAS= 433650 LenRXY= 30696
NonZer= 470400 LenScr= 1310720 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1775066
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 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.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.5741867446D-03 E2= -0.2971472205D-02
alpha-beta T2 = 0.3010595950D-01 E2= -0.3704609084D-01
beta-beta T2 = 0.5741867446D-03 E2= -0.2971472205D-02
ANorm= 0.1015506934D+01
E2 = -0.4298903525D-01 EUMP2 = -0.19965634012832D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.19961335109D+03 E(PMP2)= -0.19965634013D+03
Leave Link 804 at Fri Apr 5 14:48:13 2019, MaxMem= 33554432 cpu: 1.7
(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=2763196.
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= 1275 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= 70
NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
MP4(R+Q)= 0.68211688D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 8.0254363D-03 conv= 1.00D-05.
RLE energy= -0.0421354410
E3= -0.59502822D-02 EROMP3= -0.19966229041D+03
E4(SDQ)= -0.25065159D-02 ROMP4(SDQ)= -0.19966479693D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.42118149E-01 E(Corr)= -199.65546924
NORM(A)= 0.10144545D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 8.5219374D-02 conv= 1.00D-05.
RLE energy= -0.0427166581
DE(Corr)= -0.47844762E-01 E(CORR)= -199.66119586 Delta=-5.73D-03
NORM(A)= 0.10152667D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 7.9609143D-02 conv= 1.00D-05.
RLE energy= -0.0486912272
DE(Corr)= -0.48131775E-01 E(CORR)= -199.66148287 Delta=-2.87D-04
NORM(A)= 0.10255705D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.5521357D-02 conv= 1.00D-05.
RLE energy= -0.0491161059
DE(Corr)= -0.50845519E-01 E(CORR)= -199.66419661 Delta=-2.71D-03
NORM(A)= 0.10270981D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.0359035D-02 conv= 1.00D-05.
RLE energy= -0.0535779841
DE(Corr)= -0.51171290E-01 E(CORR)= -199.66452238 Delta=-3.26D-04
NORM(A)= 0.10385411D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.7401048D-03 conv= 1.00D-05.
RLE energy= -0.0529310216
DE(Corr)= -0.53240854E-01 E(CORR)= -199.66659195 Delta=-2.07D-03
NORM(A)= 0.10367076D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.4734255D-04 conv= 1.00D-05.
RLE energy= -0.0529536251
DE(Corr)= -0.52946692E-01 E(CORR)= -199.66629778 Delta= 2.94D-04
NORM(A)= 0.10367723D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 5.1897005D-05 conv= 1.00D-05.
RLE energy= -0.0529594246
DE(Corr)= -0.52956739E-01 E(CORR)= -199.66630783 Delta=-1.00D-05
NORM(A)= 0.10367905D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 7.8409065D-06 conv= 1.00D-05.
RLE energy= -0.0529594992
DE(Corr)= -0.52959467E-01 E(CORR)= -199.66631056 Delta=-2.73D-06
NORM(A)= 0.10367910D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.6036240D-06 conv= 1.00D-05.
RLE energy= -0.0529594878
DE(Corr)= -0.52959510E-01 E(CORR)= -199.66631060 Delta=-4.28D-08
NORM(A)= 0.10367910D+01
CI/CC converged in 10 iterations to DelEn=-4.28D-08 Conv= 1.00D-07 ErrA1= 2.60D-06 Conv= 1.00D-05
Largest amplitude= 7.75D-02
Time for triples= 144.57 seconds.
T4(CCSD)= -0.93179715D-03
T5(CCSD)= 0.31116404D-04
CCSD(T)= -0.19966721128D+03
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 15:04:11 2019, MaxMem= 33554432 cpu: 150.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
(T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G)
(?A) (?A) (?A) (?A) (A2U) (?A) (?A) (EG) (T2G)
(EG) (T2G) (T2G) (T1U) (T1U) (T1U) (EG) (EG) (T2G)
(T2G) (T2G) (?A) (?A) (?A) (A2U) (?A) (?A) (?A)
(A1G)
The electronic state is 1-A1G.
Alpha occ. eigenvalues -- -49.03188 -3.76772 -2.28213 -2.28213 -2.28213
Alpha occ. eigenvalues -- -0.25306
Alpha virt. eigenvalues -- 0.01616 0.01616 0.01616 0.03180 0.05514
Alpha virt. eigenvalues -- 0.05514 0.05514 0.08166 0.08166 0.08166
Alpha virt. eigenvalues -- 0.08166 0.08166 0.20837 0.20837 0.20837
Alpha virt. eigenvalues -- 0.21293 0.28475 0.28475 0.28475 0.28475
Alpha virt. eigenvalues -- 0.28475 0.28475 0.28475 0.35645 0.35645
Alpha virt. eigenvalues -- 0.35645 0.35645 0.35645 0.73576 0.73576
Alpha virt. eigenvalues -- 0.73576 0.99915 0.99915 0.99915 0.99915
Alpha virt. eigenvalues -- 0.99915 1.06029 1.06029 1.06029 1.06029
Alpha virt. eigenvalues -- 1.06029 1.06029 1.06029 1.29655
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -49.03188 -3.76772 -2.28213 -2.28213 -2.28213
1 1 Mg 1S 1.00201 -0.25323 0.00000 0.00000 0.00000
2 2S -0.00768 1.02257 0.00000 0.00000 0.00000
3 3S 0.00076 -0.01206 0.00000 0.00000 0.00000
4 4S -0.00087 0.02147 0.00000 0.00000 0.00000
5 5S -0.00036 0.00453 0.00000 0.00000 0.00000
6 6S 0.00009 -0.00105 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 1.00032
8 7PY 0.00000 0.00000 0.00000 1.00032 0.00000
9 7PZ 0.00000 0.00000 1.00032 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00417
11 8PY 0.00000 0.00000 0.00000 -0.00417 0.00000
12 8PZ 0.00000 0.00000 -0.00417 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00671
14 9PY 0.00000 0.00000 0.00000 0.00671 0.00000
15 9PZ 0.00000 0.00000 0.00671 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.00217
17 10PY 0.00000 0.00000 0.00000 -0.00217 0.00000
18 10PZ 0.00000 0.00000 -0.00217 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00056
20 11PY 0.00000 0.00000 0.00000 0.00056 0.00000
21 11PZ 0.00000 0.00000 0.00056 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 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 -- -0.25306 0.01616 0.01616 0.01616 0.03180
1 1 Mg 1S 0.04885 0.00000 0.00000 0.00000 -0.01032
2 2S -0.20421 0.00000 0.00000 0.00000 0.10027
3 3S 0.50246 0.00000 0.00000 0.00000 0.06052
4 4S 0.25991 0.00000 0.00000 0.00000 -0.01267
5 5S 0.32265 0.00000 0.00000 0.00000 -1.54346
6 6S 0.00262 0.00000 0.00000 0.00000 1.98350
7 7PX 0.00000 -0.04189 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 -0.04189 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 -0.04189 0.00000
10 8PX 0.00000 0.01756 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.01756 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.01756 0.00000
13 9PX 0.00000 0.16319 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.16319 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.16319 0.00000
16 10PX 0.00000 -0.02032 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 -0.02032 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 -0.02032 0.00000
19 11PX 0.00000 0.95611 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.95611 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.95611 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 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 -- 0.05514 0.05514 0.05514 0.08166 0.08166
1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 -0.09354 0.00000 0.00000
8 7PY 0.00000 -0.09354 0.00000 0.00000 0.00000
9 7PZ -0.09354 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.12913 0.00000 0.00000
11 8PY 0.00000 0.12913 0.00000 0.00000 0.00000
12 8PZ 0.12913 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 -0.00621 0.00000 0.00000
14 9PY 0.00000 -0.00621 0.00000 0.00000 0.00000
15 9PZ -0.00621 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 1.21349 0.00000 0.00000
17 10PY 0.00000 1.21349 0.00000 0.00000 0.00000
18 10PZ 1.21349 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 -0.89069 0.00000 0.00000
20 11PY 0.00000 -0.89069 0.00000 0.00000 0.00000
21 11PZ -0.89069 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.01099 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.05046
25 12D+2 0.00000 0.00000 0.00000 -0.04925 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 -0.00808 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.03710
30 13D+2 0.00000 0.00000 0.00000 0.03621 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 -0.22062 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 1.01323
35 14D+2 0.00000 0.00000 0.00000 0.98891 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(T2G)--V (T2G)--V (EG)--V (T1U)--V (T1U)--V
Eigenvalues -- 0.08166 0.08166 0.08166 0.20837 0.20837
1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.15694
8 7PY 0.00000 0.00000 0.00000 -0.15694 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.11242
11 8PY 0.00000 0.00000 0.00000 -0.11242 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 1.76224
14 9PY 0.00000 0.00000 0.00000 1.76224 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 -1.73455
17 10PY 0.00000 0.00000 0.00000 -1.73455 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.53504
20 11PY 0.00000 0.00000 0.00000 0.53504 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 -0.04925 0.00000 0.00000
23 12D+1 0.00000 -0.05046 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 -0.01099 0.00000 0.00000
26 12D-2 -0.05046 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.03621 0.00000 0.00000
28 13D+1 0.00000 0.03710 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00808 0.00000 0.00000
31 13D-2 0.03710 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.98891 0.00000 0.00000
33 14D+1 0.00000 1.01323 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.22062 0.00000 0.00000
36 14D-2 1.01323 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(T1U)--V (A1G)--V V V V
Eigenvalues -- 0.20837 0.21293 0.28475 0.28475 0.28475
1 1 Mg 1S 0.00000 -0.05346 0.00000 0.00000 0.00000
2 2S 0.00000 -0.10140 0.00000 0.00000 0.00000
3 3S 0.00000 -1.61774 0.00000 0.00000 0.00000
4 4S 0.00000 -0.81205 0.00000 0.00000 0.00000
5 5S 0.00000 3.68676 0.00000 0.00000 0.00000
6 6S 0.00000 -1.61822 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ -0.15694 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ -0.11242 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 1.76224 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ -1.73455 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.53504 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 -0.06388 -0.01366 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.06291
40 15F+2 0.00000 0.00000 0.01366 -0.06388 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.01760
44 16F 0 0.00000 0.00000 1.00178 0.21426 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.98654
47 16F+2 0.00000 0.00000 -0.21426 1.00178 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.27607
26 27 28 29 30
V (A2U)--V V V (EG)--V
Eigenvalues -- 0.28475 0.28475 0.28475 0.28475 0.35645
1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 1.16624
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.10526
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.13134
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.01185
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.37870
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.03418
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 -0.06099 0.00000 0.00000 0.02340 0.00000
39 15F-1 0.00000 0.00000 0.01760 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 -0.06532 0.00000 0.00000 0.00000
42 15F+3 -0.02340 0.00000 0.00000 -0.06099 0.00000
43 15F-3 0.00000 0.00000 -0.06291 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.95646 0.00000 0.00000 -0.36697 0.00000
46 16F-1 0.00000 0.00000 -0.27607 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 1.02444 0.00000 0.00000 0.00000
49 16F+3 0.36697 0.00000 0.00000 0.95646 0.00000
50 16F-3 0.00000 0.00000 0.98654 0.00000 0.00000
31 32 33 34 35
(T2G)--V (EG)--V (T2G)--V (T2G)--V (T1U)--V
Eigenvalues -- 0.35645 0.35645 0.35645 0.35645 0.73576
1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.29486
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 -1.89944
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 2.11266
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 -1.00891
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.25524
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.10526 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 1.17099 0.00000
24 12D-1 0.00000 0.00000 1.17099 0.00000 0.00000
25 12D+2 0.00000 1.16624 0.00000 0.00000 0.00000
26 12D-2 1.17099 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 -0.01185 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 -0.13187 0.00000
29 13D-1 0.00000 0.00000 -0.13187 0.00000 0.00000
30 13D+2 0.00000 -0.13134 0.00000 0.00000 0.00000
31 13D-2 -0.13187 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 -0.03418 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 -0.38023 0.00000
34 14D-1 0.00000 0.00000 -0.38023 0.00000 0.00000
35 14D+2 0.00000 -0.37870 0.00000 0.00000 0.00000
36 14D-2 -0.38023 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
(T1U)--V (T1U)--V (EG)--V (EG)--V (T2G)--V
Eigenvalues -- 0.73576 0.73576 0.99915 0.99915 0.99915
1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.29486 0.00000 0.00000 0.00000
9 7PZ 0.29486 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 -1.89944 0.00000 0.00000 0.00000
12 8PZ -1.89944 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 2.11266 0.00000 0.00000 0.00000
15 9PZ 2.11266 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 -1.00891 0.00000 0.00000 0.00000
18 10PZ -1.00891 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.25524 0.00000 0.00000 0.00000
21 11PZ 0.25524 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 -0.31191 -1.07071 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 -1.07071 0.31191 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 -1.11521
27 13D 0 0.00000 0.00000 0.42392 1.45521 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 1.45521 -0.42392 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 1.51570
32 14D 0 0.00000 0.00000 0.05615 0.19274 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.19274 -0.05615 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.20075
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
(T2G)--V (T2G)--V V V V
Eigenvalues -- 0.99915 0.99915 1.06029 1.06029 1.06029
1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 -1.11521 0.00000 0.00000 0.00000
24 12D-1 -1.11521 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 1.51570 0.00000 0.00000 0.00000
29 13D-1 1.51570 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.20075 0.00000 0.00000 0.00000
34 14D-1 0.20075 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 1.08916 0.00000
38 15F+1 0.00000 0.00000 0.92785 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.99317
40 15F+2 0.00000 0.00000 0.00000 -0.04164 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.57191 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.44900
44 16F 0 0.00000 0.00000 0.00000 -0.37759 0.00000
45 16F+1 0.00000 0.00000 -0.32167 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 -0.34432
47 16F+2 0.00000 0.00000 0.00000 0.01444 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 -0.19827 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.15566
46 47 48 49 50
(A2U)--V V V V (A1G)--V
Eigenvalues -- 1.06029 1.06029 1.06029 1.06029 1.29655
1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 -0.02143
2 2S 0.00000 0.00000 0.00000 0.00000 2.22898
3 3S 0.00000 0.00000 0.00000 0.00000 5.60429
4 4S 0.00000 0.00000 0.00000 0.00000 -3.41231
5 5S 0.00000 0.00000 0.00000 0.00000 -4.12603
6 6S 0.00000 0.00000 0.00000 0.00000 1.31892
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.04164 0.00000
38 15F+1 0.00000 0.00000 -0.57191 0.00000 0.00000
39 15F-1 0.00000 -0.44900 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 1.08916 0.00000
41 15F-2 1.08995 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.92785 0.00000 0.00000
43 15F-3 0.00000 0.99317 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 -0.01444 0.00000
45 16F+1 0.00000 0.00000 0.19827 0.00000 0.00000
46 16F-1 0.00000 0.15566 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 -0.37759 0.00000
48 16F-2 -0.37787 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 -0.32167 0.00000 0.00000
50 16F-3 0.00000 -0.34432 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Mg 1S 1.07054
2 2S -0.27661 1.08741
3 3S 0.02836 -0.11494 0.25261
4 4S 0.00639 -0.03112 0.13033 0.06802
5 5S 0.01425 -0.06126 0.16206 0.08396 0.10412
6 6S 0.00049 -0.00161 0.00133 0.00066 0.00084
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000
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41 42 43 44 45
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Full Mulliken population analysis:
1 2 3 4 5
1 1 Mg 1S 2.14107
2 2S -0.14017 2.17483
3 3S -0.00243 -0.00082 0.50521
4 4S 0.00085 -0.02956 0.20806 0.13603
5 5S 0.00064 -0.02210 0.28451 0.11496 0.20825
6 6S 0.00001 -0.00031 0.00164 0.00055 0.00146
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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6 7 8 9 10
6 6S 0.00002
7 7PX 0.00000 2.00129
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11 8PY 0.00003
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16 17 18 19 20
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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26 27 28 29 30
26 12D-2 0.00000
27 13D 0 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 14D-2 0.00000
37 15F 0 0.00000 0.00000
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39 15F-1 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 15F-2 0.00000
42 15F+3 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00000 0.00000
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46 47 48 49 50
46 16F-1 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Mg 1S 1.99998 0.99999 0.99999 0.00000
2 2S 1.98188 0.99094 0.99094 0.00000
3 3S 0.99617 0.49809 0.49809 0.00000
4 4S 0.43090 0.21545 0.21545 0.00000
5 5S 0.58771 0.29385 0.29385 0.00000
6 6S 0.00337 0.00168 0.00168 0.00000
7 7PX 2.00063 1.00032 1.00032 0.00000
8 7PY 2.00063 1.00032 1.00032 0.00000
9 7PZ 2.00063 1.00032 1.00032 0.00000
10 8PX -0.00254 -0.00127 -0.00127 0.00000
11 8PY -0.00254 -0.00127 -0.00127 0.00000
12 8PZ -0.00254 -0.00127 -0.00127 0.00000
13 9PX 0.00212 0.00106 0.00106 0.00000
14 9PY 0.00212 0.00106 0.00106 0.00000
15 9PZ 0.00212 0.00106 0.00106 0.00000
16 10PX -0.00024 -0.00012 -0.00012 0.00000
17 10PY -0.00024 -0.00012 -0.00012 0.00000
18 10PZ -0.00024 -0.00012 -0.00012 0.00000
19 11PX 0.00001 0.00001 0.00001 0.00000
20 11PY 0.00001 0.00001 0.00001 0.00000
21 11PZ 0.00001 0.00001 0.00001 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 Mg 12.000000
Atomic-Atomic Spin Densities.
1
1 Mg 0.000000
Mulliken charges and spin densities:
1 2
1 Mg 0.000000 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Mg 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 29.6197
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= -13.2799 YY= -13.2799 ZZ= -13.2799
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= -41.8491 YYYY= -41.8491 ZZZZ= -41.8491 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -13.9497 XXZZ= -13.9497 YYZZ= -13.9497
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-4.790378234196D+02 KE= 1.996092215259D+02
Symmetry AG KE= 1.531043574051D+02
Symmetry B1G KE= 3.551071904609D-61
Symmetry B2G KE= 3.599046170512D-61
Symmetry B3G KE= 3.089603979884D-61
Symmetry AU KE= 6.022079015001D-62
Symmetry B1U KE= 1.550162137358D+01
Symmetry B2U KE= 1.550162137358D+01
Symmetry B3U KE= 1.550162137358D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -49.031881 67.274014
2 (A1G)--O -3.767717 8.742451
3 (T1U)--O -2.282131 7.750811
4 (T1U)--O -2.282131 7.750811
5 (T1U)--O -2.282131 7.750811
6 (A1G)--O -0.253060 0.535714
7 (T1U)--V 0.016163 0.043238
8 (T1U)--V 0.016163 0.043238
9 (T1U)--V 0.016163 0.043238
10 (A1G)--V 0.031796 0.071375
11 (T1U)--V 0.055135 0.179398
12 (T1U)--V 0.055135 0.179398
13 (T1U)--V 0.055135 0.179398
14 (EG)--V 0.081664 0.087124
15 (T2G)--V 0.081664 0.087124
16 (T2G)--V 0.081664 0.087124
17 (T2G)--V 0.081664 0.087124
18 (EG)--V 0.081664 0.087124
19 (T1U)--V 0.208366 0.459668
20 (T1U)--V 0.208366 0.459668
21 (T1U)--V 0.208366 0.459668
22 (A1G)--V 0.212933 0.521281
23 V 0.284748 0.297952
24 V 0.284748 0.297952
25 V 0.284748 0.297952
26 V 0.284748 0.297952
27 (A2U)--V 0.284748 0.297952
28 V 0.284748 0.297952
29 V 0.284748 0.297952
30 (EG)--V 0.356452 0.450160
31 (T2G)--V 0.356452 0.450160
32 (EG)--V 0.356452 0.450160
33 (T2G)--V 0.356452 0.450160
34 (T2G)--V 0.356452 0.450160
35 (T1U)--V 0.735757 1.813620
36 (T1U)--V 0.735757 1.813620
37 (T1U)--V 0.735757 1.813620
38 (EG)--V 0.999148 1.365547
39 (EG)--V 0.999148 1.365547
40 (T2G)--V 0.999148 1.365547
41 (T2G)--V 0.999148 1.365547
42 (T2G)--V 0.999148 1.365547
43 V 1.060285 1.232041
44 V 1.060285 1.232041
45 V 1.060285 1.232041
46 (A2U)--V 1.060285 1.232041
47 V 1.060285 1.232041
48 V 1.060285 1.232041
49 V 1.060285 1.232041
50 (A1G)--V 1.296551 4.391879
Total kinetic energy from orbitals= 1.996092215259D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Mg(25) 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
--------------------------------------------------------
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 Mg(25) 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 Fri Apr 5 15:04:12 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVTZ\Mg1\LOOS\05-Apr-201
9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint
\\G2\\0,1\Mg\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-199.6133511\MP2
=-199.6563401\MP3=-199.6622904\PUHF=-199.6133511\PMP2-0=-199.6563401\M
P4SDQ=-199.6647969\CCSD=-199.6663106\CCSD(T)=-199.6672113\RMSD=3.465e-
09\PG=OH [O(Mg1)]\\@
ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR.
Job cpu time: 0 days 0 hours 2 minutes 34.3 seconds.
File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 15:04:12 2019.
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