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srDFT_G2/G09/Large_core/Molecules/avdz/F2.out
Pierre-Francois Loos 2d8a5b1ed5 aug
2019-04-05 09:54:06 +02:00

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Entering Gaussian System, Link 0=g09
Input=F2.inp
Output=F2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-104000.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 104001.
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
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=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=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Apr 4 18:47:41 2019, MaxMem= 13421772800 cpu: 2.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
F
F 1 FF
Variables:
FF 1.38793
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 19 19
AtmWgt= 18.9984033 18.9984033
NucSpn= 1 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 2.6288670 2.6288670
AtZNuc= 9.0000000 9.0000000
Leave Link 101 at Thu Apr 4 18:47:41 2019, MaxMem= 13421772800 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 9 0 0.000000 0.000000 0.000000
2 9 0 0.000000 0.000000 1.387925
---------------------------------------------------------------------
Stoichiometry F2
Framework group D*H[C*(F.F)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 9 0 0.000000 0.000000 0.693963
2 9 0 0.000000 0.000000 -0.693963
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 27.6183676 27.6183676
Leave Link 202 at Thu Apr 4 18:47:41 2019, MaxMem= 13421772800 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 4 primitive shells out of 50 were deleted.
AO basis set (Overlap normalization):
Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.311399203773
0.1471000000D+05 0.7229535153D-03
0.2207000000D+04 0.5569055564D-02
0.5028000000D+03 0.2834429748D-01
0.1426000000D+03 0.1067956983D+00
0.4647000000D+02 0.2878097307D+00
0.1670000000D+02 0.4517054881D+00
0.6356000000D+01 0.2668829077D+00
Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.311399203773
0.1471000000D+05 0.9329717475D-05
0.5028000000D+03 0.3153039638D-03
0.1426000000D+03 -0.3125687006D-02
0.4647000000D+02 -0.1184270573D-01
0.1670000000D+02 -0.1257376908D+00
0.6356000000D+01 -0.9650219096D-01
0.1316000000D+01 0.1094036315D+01
Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.311399203773
0.3897000000D+00 0.1000000000D+01
Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.311399203773
0.9863000000D-01 0.1000000000D+01
Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.311399203773
0.2267000000D+02 0.6483402149D-01
0.4977000000D+01 0.3405353598D+00
0.1347000000D+01 0.7346464068D+00
Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.311399203773
0.3471000000D+00 0.1000000000D+01
Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.311399203773
0.8502000000D-01 0.1000000000D+01
Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.311399203773
0.1640000000D+01 0.1000000000D+01
Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.311399203773
0.4640000000D+00 0.1000000000D+01
Atom F2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.311399203773
0.1471000000D+05 0.7229535153D-03
0.2207000000D+04 0.5569055564D-02
0.5028000000D+03 0.2834429748D-01
0.1426000000D+03 0.1067956983D+00
0.4647000000D+02 0.2878097307D+00
0.1670000000D+02 0.4517054881D+00
0.6356000000D+01 0.2668829077D+00
Atom F2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.311399203773
0.1471000000D+05 0.9329717475D-05
0.5028000000D+03 0.3153039638D-03
0.1426000000D+03 -0.3125687006D-02
0.4647000000D+02 -0.1184270573D-01
0.1670000000D+02 -0.1257376908D+00
0.6356000000D+01 -0.9650219096D-01
0.1316000000D+01 0.1094036315D+01
Atom F2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.311399203773
0.3897000000D+00 0.1000000000D+01
Atom F2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.311399203773
0.9863000000D-01 0.1000000000D+01
Atom F2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.311399203773
0.2267000000D+02 0.6483402149D-01
0.4977000000D+01 0.3405353598D+00
0.1347000000D+01 0.7346464068D+00
Atom F2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.311399203773
0.3471000000D+00 0.1000000000D+01
Atom F2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.311399203773
0.8502000000D-01 0.1000000000D+01
Atom F2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.311399203773
0.1640000000D+01 0.1000000000D+01
Atom F2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.311399203773
0.4640000000D+00 0.1000000000D+01
There are 13 symmetry adapted cartesian basis functions of AG symmetry.
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
There are 5 symmetry adapted cartesian basis functions of B2G symmetry.
There are 5 symmetry adapted cartesian basis functions of B3G symmetry.
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 13 symmetry adapted cartesian basis functions of B1U symmetry.
There are 5 symmetry adapted cartesian basis functions of B2U symmetry.
There are 5 symmetry adapted cartesian basis functions of B3U symmetry.
There are 11 symmetry adapted basis functions of AG symmetry.
There are 2 symmetry adapted basis functions of B1G symmetry.
There are 5 symmetry adapted basis functions of B2G symmetry.
There are 5 symmetry adapted basis functions of B3G symmetry.
There are 2 symmetry adapted basis functions of AU symmetry.
There are 11 symmetry adapted basis functions of B1U symmetry.
There are 5 symmetry adapted basis functions of B2U symmetry.
There are 5 symmetry adapted basis functions of B3U symmetry.
46 basis functions, 86 primitive gaussians, 50 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 30.8830445249 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Thu Apr 4 18:47:42 2019, MaxMem= 13421772800 cpu: 1.1
(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.
One-electron integral symmetry used in STVInt
NBasis= 46 RedAO= T EigKep= 4.84D-03 NBF= 11 2 5 5 2 11 5 5
NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 5 5 2 11 5 5
Leave Link 302 at Thu Apr 4 18:47:42 2019, MaxMem= 13421772800 cpu: 4.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 18:47:42 2019, MaxMem= 13421772800 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 8.50D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -198.661263601244
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG)
Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
(SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU)
(PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (SGG) (PIG)
(PIG) (SGG) (SGU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU)
(PIU) (PIU) (PIG) (PIG) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Thu Apr 4 18:47:42 2019, MaxMem= 13421772800 cpu: 4.5
(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=1457281.
IVT= 27818 IEndB= 27818 NGot= 13421772800 MDV= 13421584109
LenX= 13421584109 LenY= 13421581168
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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -198.674615870642
DIIS: error= 4.47D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -198.674615870642 IErMin= 1 ErrMin= 4.47D-02
ErrMax= 4.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-02 BMatP= 6.82D-02
IDIUse=3 WtCom= 5.53D-01 WtEn= 4.47D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.744 Goal= None Shift= 0.000
GapD= 0.744 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.99D-03 MaxDP=2.66D-02 OVMax= 3.72D-02
Cycle 2 Pass 1 IDiag 1:
E= -198.699503521372 Delta-E= -0.024887650730 Rises=F Damp=F
DIIS: error= 8.50D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -198.699503521372 IErMin= 2 ErrMin= 8.50D-03
ErrMax= 8.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-03 BMatP= 6.82D-02
IDIUse=3 WtCom= 9.15D-01 WtEn= 8.50D-02
Coeff-Com: 0.421D-01 0.958D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.385D-01 0.961D+00
Gap= 0.740 Goal= None Shift= 0.000
RMSDP=7.49D-04 MaxDP=8.21D-03 DE=-2.49D-02 OVMax= 1.10D-02
Cycle 3 Pass 1 IDiag 1:
E= -198.700979658946 Delta-E= -0.001476137574 Rises=F Damp=F
DIIS: error= 2.04D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -198.700979658946 IErMin= 3 ErrMin= 2.04D-03
ErrMax= 2.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 2.46D-03
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.04D-02
Coeff-Com: -0.280D-01 0.151D+00 0.877D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.274D-01 0.148D+00 0.880D+00
Gap= 0.738 Goal= None Shift= 0.000
RMSDP=2.11D-04 MaxDP=2.48D-03 DE=-1.48D-03 OVMax= 3.19D-03
Cycle 4 Pass 1 IDiag 1:
E= -198.701123096641 Delta-E= -0.000143437695 Rises=F Damp=F
DIIS: error= 5.31D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -198.701123096641 IErMin= 4 ErrMin= 5.31D-04
ErrMax= 5.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-06 BMatP= 1.97D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.31D-03
Coeff-Com: -0.328D-03-0.338D-01 0.196D-02 0.103D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.326D-03-0.336D-01 0.195D-02 0.103D+01
Gap= 0.738 Goal= None Shift= 0.000
RMSDP=3.81D-05 MaxDP=4.30D-04 DE=-1.43D-04 OVMax= 6.07D-04
Cycle 5 Pass 1 IDiag 1:
E= -198.701126678426 Delta-E= -0.000003581785 Rises=F Damp=F
DIIS: error= 4.25D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -198.701126678426 IErMin= 5 ErrMin= 4.25D-05
ErrMax= 4.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-08 BMatP= 4.59D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.607D-03-0.585D-02-0.191D-01 0.409D-01 0.983D+00
Coeff: 0.607D-03-0.585D-02-0.191D-01 0.409D-01 0.983D+00
Gap= 0.738 Goal= None Shift= 0.000
RMSDP=5.63D-06 MaxDP=4.21D-05 DE=-3.58D-06 OVMax= 9.40D-05
Cycle 6 Pass 1 IDiag 1:
E= -198.701126749142 Delta-E= -0.000000070716 Rises=F Damp=F
DIIS: error= 7.96D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -198.701126749142 IErMin= 6 ErrMin= 7.96D-06
ErrMax= 7.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 5.74D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.141D-03 0.204D-02 0.530D-02-0.288D-01-0.257D+00 0.128D+01
Coeff: -0.141D-03 0.204D-02 0.530D-02-0.288D-01-0.257D+00 0.128D+01
Gap= 0.738 Goal= None Shift= 0.000
RMSDP=1.10D-06 MaxDP=9.72D-06 DE=-7.07D-08 OVMax= 2.61D-05
Cycle 7 Pass 1 IDiag 1:
E= -198.701126751641 Delta-E= -0.000000002499 Rises=F Damp=F
DIIS: error= 5.87D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -198.701126751641 IErMin= 7 ErrMin= 5.87D-07
ErrMax= 5.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-12 BMatP= 1.79D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.278D-04-0.426D-03-0.104D-02 0.650D-02 0.464D-01-0.264D+00
Coeff-Com: 0.121D+01
Coeff: 0.278D-04-0.426D-03-0.104D-02 0.650D-02 0.464D-01-0.264D+00
Coeff: 0.121D+01
Gap= 0.738 Goal= None Shift= 0.000
RMSDP=4.78D-08 MaxDP=3.32D-07 DE=-2.50D-09 OVMax= 1.11D-06
Cycle 8 Pass 1 IDiag 1:
E= -198.701126751647 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 3.52D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -198.701126751647 IErMin= 8 ErrMin= 3.52D-08
ErrMax= 3.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-14 BMatP= 6.13D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.515D-05 0.784D-04 0.195D-03-0.119D-02-0.853D-02 0.494D-01
Coeff-Com: -0.267D+00 0.123D+01
Coeff: -0.515D-05 0.784D-04 0.195D-03-0.119D-02-0.853D-02 0.494D-01
Coeff: -0.267D+00 0.123D+01
Gap= 0.738 Goal= None Shift= 0.000
RMSDP=4.41D-09 MaxDP=4.71D-08 DE=-6.34D-12 OVMax= 1.03D-07
SCF Done: E(ROHF) = -198.701126752 A.U. after 8 cycles
NFock= 8 Conv=0.44D-08 -V/T= 2.0011
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.984731572911D+02 PE=-5.378182016503D+02 EE= 1.097608730827D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 18:47:43 2019, MaxMem= 13421772800 cpu: 8.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 8.50D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 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 5.65D-05
Largest core mixing into a valence orbital is 2.59D-05
Largest valence mixing into a core orbital is 5.65D-05
Largest core mixing into a valence orbital is 2.59D-05
Range of M.O.s used for correlation: 3 46
NBasis= 46 NAE= 9 NBE= 9 NFC= 2 NFV= 0
NROrb= 44 NOA= 7 NOB= 7 NVA= 37 NVB= 37
Singles contribution to E2= -0.1111857306D-14
Leave Link 801 at Thu Apr 4 18:47:43 2019, MaxMem= 13421772800 cpu: 3.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 13421564611
LASXX= 33515 LTotXX= 33515 LenRXX= 70823
LTotAB= 37308 MaxLAS= 224224 LenRXY= 0
NonZer= 104338 LenScr= 720896 LnRSAI= 224224
LnScr1= 720896 LExtra= 0 Total= 1736839
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 7 LenV= 13421564611
LASXX= 33515 LTotXX= 33515 LenRXX= 59970
LTotAB= 26455 MaxLAS= 224224 LenRXY= 0
NonZer= 93485 LenScr= 720896 LnRSAI= 224224
LnScr1= 720896 LExtra= 0 Total= 1725986
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 7.
(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 = 0.1292369057D-01 E2= -0.5587657171D-01
alpha-beta T2 = 0.7718087774D-01 E2= -0.3131254976D+00
beta-beta T2 = 0.1292369057D-01 E2= -0.5587657171D-01
ANorm= 0.1050251522D+01
E2 = -0.4248786411D+00 EUMP2 = -0.19912600539271D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.19870112675D+03 E(PMP2)= -0.19912600539D+03
Leave Link 804 at Thu Apr 4 18:47:43 2019, MaxMem= 13421772800 cpu: 5.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 2 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=1410927.
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= 1081 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= 140
NAB= 49 NAA= 21 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
MP4(R+Q)= 0.85163563D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 7.6034884D-02 conv= 1.00D-05.
RLE energy= -0.4169847439
E3= -0.47302056D-03 EROMP3= -0.19912647841D+03
E4(SDQ)= -0.80188126D-02 ROMP4(SDQ)= -0.19913449723D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.41683531 E(Corr)= -199.11796206
NORM(A)= 0.10474659D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.2878202D-01 conv= 1.00D-05.
RLE energy= -0.4170422585
DE(Corr)= -0.41714860 E(CORR)= -199.11827535 Delta=-3.13D-04
NORM(A)= 0.10474662D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.1954393D-01 conv= 1.00D-05.
RLE energy= -0.4237999660
DE(Corr)= -0.42061884 E(CORR)= -199.12174560 Delta=-3.47D-03
NORM(A)= 0.10504481D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.2403104D-01 conv= 1.00D-05.
RLE energy= -0.4327702355
DE(Corr)= -0.42406995 E(CORR)= -199.12519670 Delta=-3.45D-03
NORM(A)= 0.10581495D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.8957194D-02 conv= 1.00D-05.
RLE energy= -0.4321183813
DE(Corr)= -0.43302198 E(CORR)= -199.13414873 Delta=-8.95D-03
NORM(A)= 0.10575539D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 8.9173207D-03 conv= 1.00D-05.
RLE energy= -0.4323207405
DE(Corr)= -0.43205983 E(CORR)= -199.13318659 Delta= 9.62D-04
NORM(A)= 0.10578360D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.6123034D-03 conv= 1.00D-05.
RLE energy= -0.4323145151
DE(Corr)= -0.43232175 E(CORR)= -199.13344850 Delta=-2.62D-04
NORM(A)= 0.10578421D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 8.2272701D-04 conv= 1.00D-05.
RLE energy= -0.4323246017
DE(Corr)= -0.43232493 E(CORR)= -199.13345168 Delta=-3.17D-06
NORM(A)= 0.10578431D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.1688929D-04 conv= 1.00D-05.
RLE energy= -0.4323214924
DE(Corr)= -0.43232068 E(CORR)= -199.13344743 Delta= 4.25D-06
NORM(A)= 0.10578426D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.0891809D-04 conv= 1.00D-05.
RLE energy= -0.4323227128
DE(Corr)= -0.43232190 E(CORR)= -199.13344865 Delta=-1.22D-06
NORM(A)= 0.10578439D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.0203125D-05 conv= 1.00D-05.
RLE energy= -0.4323223403
DE(Corr)= -0.43232219 E(CORR)= -199.13344894 Delta=-2.88D-07
NORM(A)= 0.10578442D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.7237751D-05 conv= 1.00D-05.
RLE energy= -0.4323225232
DE(Corr)= -0.43232250 E(CORR)= -199.13344925 Delta=-3.15D-07
NORM(A)= 0.10578444D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.0217224D-06 conv= 1.00D-05.
RLE energy= -0.4323225570
DE(Corr)= -0.43232252 E(CORR)= -199.13344928 Delta=-2.17D-08
NORM(A)= 0.10578445D+01
CI/CC converged in 13 iterations to DelEn=-2.17D-08 Conv= 1.00D-07 ErrA1= 6.02D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 7 7 10 10 -0.110976D+00
Largest amplitude= 1.11D-01
Time for triples= 3645.84 seconds.
T4(CCSD)= -0.13217738D-01
T5(CCSD)= 0.91184444D-03
CCSD(T)= -0.19914575517D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 18:50:39 2019, MaxMem= 13421772800 cpu: 4059.9
(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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
(PIG)
Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG)
(SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU)
(PIU) (PIU) (PIG) (PIG) (SGU) (SGU) (SGG) (PIG)
(PIG) (SGG) (SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU)
(DLTU) (DLTU) (PIG) (PIG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -26.44427 -26.44402 -1.78763 -1.50128 -0.81917
Alpha occ. eigenvalues -- -0.81917 -0.76655 -0.66478 -0.66478
Alpha virt. eigenvalues -- 0.07353 0.21189 0.21420 0.23383 0.23383
Alpha virt. eigenvalues -- 0.29235 0.29235 0.31826 0.52403 1.17871
Alpha virt. eigenvalues -- 1.17871 1.24707 1.24707 1.41236 1.48901
Alpha virt. eigenvalues -- 1.48901 1.56123 1.56123 1.57075 1.57075
Alpha virt. eigenvalues -- 1.59032 1.84002 2.06935 2.10360 2.10360
Alpha virt. eigenvalues -- 2.35871 4.11838 4.74383 4.74383 4.76820
Alpha virt. eigenvalues -- 4.82417 4.82417 4.83266 4.83266 4.91861
Alpha virt. eigenvalues -- 4.91861 5.16750
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O
Eigenvalues -- -26.44427 -26.44402 -1.78763 -1.50128 -0.81917
1 1 F 1S 0.70508 0.70522 -0.15801 -0.16968 0.00000
2 2S 0.01033 0.01143 0.34291 0.37329 0.00000
3 3S -0.00223 -0.00662 0.34349 0.44297 0.00000
4 4S 0.00051 0.00008 0.00548 0.03270 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.47207
7 5PZ -0.00083 -0.00066 -0.06891 0.06588 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.28645
10 6PZ 0.00027 0.00428 -0.03509 -0.00331 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.01704
13 7PZ -0.00016 -0.00022 0.00495 -0.00166 0.00000
14 8D 0 -0.00008 -0.00018 0.00888 -0.00462 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 -0.00859
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00026 -0.00177 0.01096 0.01044 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.01047
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 F 1S 0.70508 -0.70522 -0.15801 0.16968 0.00000
25 2S 0.01033 -0.01143 0.34291 -0.37329 0.00000
26 3S -0.00223 0.00662 0.34349 -0.44297 0.00000
27 4S 0.00051 -0.00008 0.00548 -0.03270 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00000 0.00000 0.00000 0.00000 0.47207
30 5PZ 0.00083 -0.00066 0.06891 0.06588 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.00000 0.28645
33 6PZ -0.00027 0.00428 0.03509 -0.00331 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00000 0.01704
36 7PZ 0.00016 -0.00022 -0.00495 -0.00166 0.00000
37 8D 0 -0.00008 0.00018 0.00888 0.00462 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00859
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.00026 0.00177 0.01096 -0.01044 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.01047
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(PIU)--O (SGG)--O (PIG)--O (PIG)--O (SGU)--V
Eigenvalues -- -0.81917 -0.76655 -0.66478 -0.66478 0.07353
1 1 F 1S 0.00000 -0.03489 0.00000 0.00000 -0.05059
2 2S 0.00000 0.09522 0.00000 0.00000 0.12659
3 3S 0.00000 0.12972 0.00000 0.00000 0.23896
4 4S 0.00000 0.02999 0.00000 0.00000 1.42399
5 5PX 0.47207 0.00000 0.00000 0.51669 0.00000
6 5PY 0.00000 0.00000 0.51669 0.00000 0.00000
7 5PZ 0.00000 0.44369 0.00000 0.00000 -0.39687
8 6PX 0.28645 0.00000 0.00000 0.33875 0.00000
9 6PY 0.00000 0.00000 0.33875 0.00000 0.00000
10 6PZ 0.00000 0.28420 0.00000 0.00000 -0.39368
11 7PX 0.01704 0.00000 0.00000 0.04030 0.00000
12 7PY 0.00000 0.00000 0.04030 0.00000 0.00000
13 7PZ 0.00000 0.01275 0.00000 0.00000 -0.93748
14 8D 0 0.00000 -0.01839 0.00000 0.00000 -0.01125
15 8D+1 -0.00859 0.00000 0.00000 0.00065 0.00000
16 8D-1 0.00000 0.00000 0.00065 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.02775 0.00000 0.00000 0.00457
20 9D+1 -0.01047 0.00000 0.00000 -0.00181 0.00000
21 9D-1 0.00000 0.00000 -0.00181 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 F 1S 0.00000 -0.03489 0.00000 0.00000 0.05059
25 2S 0.00000 0.09522 0.00000 0.00000 -0.12659
26 3S 0.00000 0.12972 0.00000 0.00000 -0.23896
27 4S 0.00000 0.02999 0.00000 0.00000 -1.42399
28 5PX 0.47207 0.00000 0.00000 -0.51669 0.00000
29 5PY 0.00000 0.00000 -0.51669 0.00000 0.00000
30 5PZ 0.00000 -0.44369 0.00000 0.00000 -0.39687
31 6PX 0.28645 0.00000 0.00000 -0.33875 0.00000
32 6PY 0.00000 0.00000 -0.33875 0.00000 0.00000
33 6PZ 0.00000 -0.28420 0.00000 0.00000 -0.39368
34 7PX 0.01704 0.00000 0.00000 -0.04030 0.00000
35 7PY 0.00000 0.00000 -0.04030 0.00000 0.00000
36 7PZ 0.00000 -0.01275 0.00000 0.00000 -0.93748
37 8D 0 0.00000 -0.01839 0.00000 0.00000 0.01125
38 8D+1 0.00859 0.00000 0.00000 0.00065 0.00000
39 8D-1 0.00000 0.00000 0.00065 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 -0.02775 0.00000 0.00000 -0.00457
43 9D+1 0.01047 0.00000 0.00000 -0.00181 0.00000
44 9D-1 0.00000 0.00000 -0.00181 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(SGG)--V (SGU)--V (PIU)--V (PIU)--V (PIG)--V
Eigenvalues -- 0.21189 0.21420 0.23383 0.23383 0.29235
1 1 F 1S 0.04285 0.01790 0.00000 0.00000 0.00000
2 2S -0.05498 -0.03113 0.00000 0.00000 0.00000
3 3S -0.44763 -0.18128 0.00000 0.00000 0.00000
4 4S 0.83658 3.29635 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.12425 0.00000
6 5PY 0.00000 0.00000 -0.12425 0.00000 -0.09909
7 5PZ -0.06936 0.34093 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.24513 0.00000
9 6PY 0.00000 0.00000 -0.24513 0.00000 -0.21617
10 6PZ -0.13732 0.28301 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.62546 0.00000
12 7PY 0.00000 0.00000 0.62546 0.00000 1.53796
13 7PZ 0.63835 -1.90564 0.00000 0.00000 0.00000
14 8D 0 0.00143 0.00015 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00266 0.00000
16 8D-1 0.00000 0.00000 0.00266 0.00000 0.00700
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00520 0.06852 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00339 0.00000
21 9D-1 0.00000 0.00000 0.00339 0.00000 -0.01388
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 F 1S 0.04285 -0.01790 0.00000 0.00000 0.00000
25 2S -0.05498 0.03113 0.00000 0.00000 0.00000
26 3S -0.44763 0.18128 0.00000 0.00000 0.00000
27 4S 0.83658 -3.29635 0.00000 0.00000 0.00000
28 5PX 0.00000 0.00000 0.00000 -0.12425 0.00000
29 5PY 0.00000 0.00000 -0.12425 0.00000 0.09909
30 5PZ 0.06936 0.34093 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 -0.24513 0.00000
32 6PY 0.00000 0.00000 -0.24513 0.00000 0.21617
33 6PZ 0.13732 0.28301 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 0.62546 0.00000
35 7PY 0.00000 0.00000 0.62546 0.00000 -1.53796
36 7PZ -0.63835 -1.90564 0.00000 0.00000 0.00000
37 8D 0 0.00143 -0.00015 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 -0.00266 0.00000
39 8D-1 0.00000 0.00000 -0.00266 0.00000 0.00700
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.00520 -0.06852 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 -0.00339 0.00000
44 9D-1 0.00000 0.00000 -0.00339 0.00000 -0.01388
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(PIG)--V (SGG)--V (SGU)--V (DLTG)-- (DLTG)--
Eigenvalues -- 0.29235 0.31826 0.52403 1.17871 1.17871
1 1 F 1S 0.00000 -0.03475 0.03621 0.00000 0.00000
2 2S 0.00000 0.02385 -0.07533 0.00000 0.00000
3 3S 0.00000 0.50215 -0.51896 0.00000 0.00000
4 4S 0.00000 -0.24256 8.05301 0.00000 0.00000
5 5PX -0.09909 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -0.04387 -0.10135 0.00000 0.00000
8 6PX -0.21617 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -0.14758 -0.69988 0.00000 0.00000
11 7PX 1.53796 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.99279 -2.88421 0.00000 0.00000
14 8D 0 0.00000 0.02070 -0.01975 0.00000 0.00000
15 8D+1 0.00700 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 -0.01368
18 8D-2 0.00000 0.00000 0.00000 -0.01368 0.00000
19 9D 0 0.00000 -0.02900 0.20468 0.00000 0.00000
20 9D+1 -0.01388 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.65108
23 9D-2 0.00000 0.00000 0.00000 0.65108 0.00000
24 2 F 1S 0.00000 -0.03475 -0.03621 0.00000 0.00000
25 2S 0.00000 0.02385 0.07533 0.00000 0.00000
26 3S 0.00000 0.50215 0.51896 0.00000 0.00000
27 4S 0.00000 -0.24256 -8.05301 0.00000 0.00000
28 5PX 0.09909 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.04387 -0.10135 0.00000 0.00000
31 6PX 0.21617 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.14758 -0.69988 0.00000 0.00000
34 7PX -1.53796 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 -0.99279 -2.88421 0.00000 0.00000
37 8D 0 0.00000 0.02070 0.01975 0.00000 0.00000
38 8D+1 0.00700 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 -0.01368
41 8D-2 0.00000 0.00000 0.00000 -0.01368 0.00000
42 9D 0 0.00000 -0.02900 -0.20468 0.00000 0.00000
43 9D+1 -0.01388 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.65108
46 9D-2 0.00000 0.00000 0.00000 0.65108 0.00000
21 22 23 24 25
(PIU)--V (PIU)--V (SGG)--V (DLTU)-- (DLTU)--
Eigenvalues -- 1.24707 1.24707 1.41236 1.48901 1.48901
1 1 F 1S 0.00000 0.00000 0.00805 0.00000 0.00000
2 2S 0.00000 0.00000 0.01694 0.00000 0.00000
3 3S 0.00000 0.00000 -0.31106 0.00000 0.00000
4 4S 0.00000 0.00000 0.05126 0.00000 0.00000
5 5PX 0.16136 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.16136 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.31531 0.00000 0.00000
8 6PX 0.01885 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.01885 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.56643 0.00000 0.00000
11 7PX 0.00608 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00608 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 -0.57659 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.00892 0.00000 0.00000
15 8D+1 0.01062 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.01062 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.01233
18 8D-2 0.00000 0.00000 0.00000 -0.01233 0.00000
19 9D 0 0.00000 0.00000 0.64684 0.00000 0.00000
20 9D+1 0.58682 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.58682 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.79919
23 9D-2 0.00000 0.00000 0.00000 0.79919 0.00000
24 2 F 1S 0.00000 0.00000 0.00805 0.00000 0.00000
25 2S 0.00000 0.00000 0.01694 0.00000 0.00000
26 3S 0.00000 0.00000 -0.31106 0.00000 0.00000
27 4S 0.00000 0.00000 0.05126 0.00000 0.00000
28 5PX 0.16136 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00000 0.16136 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.31531 0.00000 0.00000
31 6PX 0.01885 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00000 0.01885 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 -0.56643 0.00000 0.00000
34 7PX 0.00608 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00000 0.00608 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.57659 0.00000 0.00000
37 8D 0 0.00000 0.00000 -0.00892 0.00000 0.00000
38 8D+1 -0.01062 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 -0.01062 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.01233
41 8D-2 0.00000 0.00000 0.00000 0.01233 0.00000
42 9D 0 0.00000 0.00000 0.64684 0.00000 0.00000
43 9D+1 -0.58682 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 -0.58682 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.79919
46 9D-2 0.00000 0.00000 0.00000 -0.79919 0.00000
26 27 28 29 30
(PIU)--V (PIU)--V (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 1.56123 1.56123 1.57075 1.57075 1.59032
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.01936
2 2S 0.00000 0.00000 0.00000 0.00000 0.03243
3 3S 0.00000 0.00000 0.00000 0.00000 0.29075
4 4S 0.00000 0.00000 0.00000 0.00000 1.14263
5 5PX 0.00000 -0.65083 0.00000 0.51415 0.00000
6 5PY -0.65083 0.00000 0.51415 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.48723
8 6PX 0.00000 0.86010 0.00000 -0.61527 0.00000
9 6PY 0.86010 0.00000 -0.61527 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.08957
11 7PX 0.00000 -0.29909 0.00000 0.62834 0.00000
12 7PY -0.29909 0.00000 0.62834 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.56164
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.01456
15 8D+1 0.00000 -0.00561 0.00000 0.01158 0.00000
16 8D-1 -0.00561 0.00000 0.01158 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.78063
20 9D+1 0.00000 0.17075 0.00000 -0.59313 0.00000
21 9D-1 0.17075 0.00000 -0.59313 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.01936
25 2S 0.00000 0.00000 0.00000 0.00000 -0.03243
26 3S 0.00000 0.00000 0.00000 0.00000 -0.29075
27 4S 0.00000 0.00000 0.00000 0.00000 -1.14263
28 5PX 0.00000 -0.65083 0.00000 -0.51415 0.00000
29 5PY -0.65083 0.00000 -0.51415 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.00000 -0.48723
31 6PX 0.00000 0.86010 0.00000 0.61527 0.00000
32 6PY 0.86010 0.00000 0.61527 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.08957
34 7PX 0.00000 -0.29909 0.00000 -0.62834 0.00000
35 7PY -0.29909 0.00000 -0.62834 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.56164
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.01456
38 8D+1 0.00000 0.00561 0.00000 0.01158 0.00000
39 8D-1 0.00561 0.00000 0.01158 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 -0.78063
43 9D+1 0.00000 -0.17075 0.00000 -0.59313 0.00000
44 9D-1 -0.17075 0.00000 -0.59313 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(SGU)--V (SGG)--V (PIG)--V (PIG)--V (SGG)--V
Eigenvalues -- 1.84002 2.06935 2.10360 2.10360 2.35871
1 1 F 1S -0.08310 0.01889 0.00000 0.00000 -0.04488
2 2S 0.29954 -0.82238 0.00000 0.00000 0.92924
3 3S 0.85747 1.39864 0.00000 0.00000 -0.80511
4 4S 5.66588 -0.50386 0.00000 0.00000 0.18374
5 5PX 0.00000 0.00000 -0.41887 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.41887 0.00000
7 5PZ 0.41172 -0.48407 0.00000 0.00000 -0.48836
8 6PX 0.00000 0.00000 1.12657 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 1.12657 0.00000
10 6PZ -2.96506 0.50201 0.00000 0.00000 0.35676
11 7PX 0.00000 0.00000 -0.14422 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -0.14422 0.00000
13 7PZ -1.66822 0.00161 0.00000 0.00000 -0.11253
14 8D 0 -0.04108 -0.00365 0.00000 0.00000 -0.05662
15 8D+1 0.00000 0.00000 0.02773 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.02773 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 1.32774 -0.40875 0.00000 0.00000 -0.30620
20 9D+1 0.00000 0.00000 -1.09796 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 -1.09796 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 F 1S 0.08310 0.01889 0.00000 0.00000 -0.04488
25 2S -0.29954 -0.82238 0.00000 0.00000 0.92924
26 3S -0.85747 1.39864 0.00000 0.00000 -0.80511
27 4S -5.66588 -0.50386 0.00000 0.00000 0.18374
28 5PX 0.00000 0.00000 0.41887 0.00000 0.00000
29 5PY 0.00000 0.00000 0.00000 0.41887 0.00000
30 5PZ 0.41172 0.48407 0.00000 0.00000 0.48836
31 6PX 0.00000 0.00000 -1.12657 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 -1.12657 0.00000
33 6PZ -2.96506 -0.50201 0.00000 0.00000 -0.35676
34 7PX 0.00000 0.00000 0.14422 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.14422 0.00000
36 7PZ -1.66822 -0.00161 0.00000 0.00000 0.11253
37 8D 0 0.04108 -0.00365 0.00000 0.00000 -0.05662
38 8D+1 0.00000 0.00000 0.02773 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.02773 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -1.32774 -0.40875 0.00000 0.00000 -0.30620
43 9D+1 0.00000 0.00000 -1.09796 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 -1.09796 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
(SGU)--V (DLTG)-- (DLTG)-- (SGG)--V (PIU)--V
Eigenvalues -- 4.11838 4.74383 4.74383 4.76820 4.82417
1 1 F 1S -0.10115 0.00000 0.00000 -0.00381 0.00000
2 2S -1.92678 0.00000 0.00000 0.13161 0.00000
3 3S 4.94557 0.00000 0.00000 0.21722 0.00000
4 4S 1.88588 0.00000 0.00000 -0.08981 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.00962
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.21679 0.00000 0.00000 -0.16273 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.06973
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -4.14670 0.00000 0.00000 0.08714 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.01327
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.43178 0.00000 0.00000 0.17715 0.00000
14 8D 0 -0.08144 0.00000 0.00000 0.88404 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.84662
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.82153 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.82153 0.00000 0.00000
19 9D 0 1.92362 0.00000 0.00000 -0.71529 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.43114
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 -0.37337 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 -0.37337 0.00000 0.00000
24 2 F 1S 0.10115 0.00000 0.00000 -0.00381 0.00000
25 2S 1.92678 0.00000 0.00000 0.13161 0.00000
26 3S -4.94557 0.00000 0.00000 0.21722 0.00000
27 4S -1.88588 0.00000 0.00000 -0.08981 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00962
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.21679 0.00000 0.00000 0.16273 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.06973
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ -4.14670 0.00000 0.00000 -0.08714 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.01327
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ -0.43178 0.00000 0.00000 -0.17715 0.00000
37 8D 0 0.08144 0.00000 0.00000 0.88404 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.84662
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.82153 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.82153 0.00000 0.00000
42 9D 0 -1.92362 0.00000 0.00000 -0.71529 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.43114
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 -0.37337 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 -0.37337 0.00000 0.00000
41 42 43 44 45
(PIU)--V (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V
Eigenvalues -- 4.82417 4.83266 4.83266 4.91861 4.91861
1 1 F 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 0.00000 -0.02579 0.00000
6 5PY -0.00962 0.00000 0.00000 0.00000 -0.02579
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.26838 0.00000
9 6PY -0.06973 0.00000 0.00000 0.00000 0.26838
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.11914 0.00000
12 7PY 0.01327 0.00000 0.00000 0.00000 0.11914
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 0.85443 0.00000
16 8D-1 0.84662 0.00000 0.00000 0.00000 0.85443
17 8D+2 0.00000 0.83780 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.83780 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 -0.72155 0.00000
21 9D-1 -0.43114 0.00000 0.00000 0.00000 -0.72155
22 9D+2 0.00000 -0.48859 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 -0.48859 0.00000 0.00000
24 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
25 2S 0.00000 0.00000 0.00000 0.00000 0.00000
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
27 4S 0.00000 0.00000 0.00000 0.00000 0.00000
28 5PX 0.00000 0.00000 0.00000 0.02579 0.00000
29 5PY -0.00962 0.00000 0.00000 0.00000 0.02579
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 -0.26838 0.00000
32 6PY -0.06973 0.00000 0.00000 0.00000 -0.26838
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 -0.11914 0.00000
35 7PY 0.01327 0.00000 0.00000 0.00000 -0.11914
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.85443 0.00000
39 8D-1 -0.84662 0.00000 0.00000 0.00000 0.85443
40 8D+2 0.00000 -0.83780 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 -0.83780 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 -0.72155 0.00000
44 9D-1 0.43114 0.00000 0.00000 0.00000 -0.72155
45 9D+2 0.00000 0.48859 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.48859 0.00000 0.00000
46
(SGU)--V
Eigenvalues -- 5.16750
1 1 F 1S -0.00671
2 2S -0.00481
3 3S 0.31541
4 4S 1.23967
5 5PX 0.00000
6 5PY 0.00000
7 5PZ -0.00568
8 6PX 0.00000
9 6PY 0.00000
10 6PZ -0.48335
11 7PX 0.00000
12 7PY 0.00000
13 7PZ -0.44099
14 8D 0 -0.85126
15 8D+1 0.00000
16 8D-1 0.00000
17 8D+2 0.00000
18 8D-2 0.00000
19 9D 0 0.61694
20 9D+1 0.00000
21 9D-1 0.00000
22 9D+2 0.00000
23 9D-2 0.00000
24 2 F 1S 0.00671
25 2S 0.00481
26 3S -0.31541
27 4S -1.23967
28 5PX 0.00000
29 5PY 0.00000
30 5PZ -0.00568
31 6PX 0.00000
32 6PY 0.00000
33 6PZ -0.48335
34 7PX 0.00000
35 7PY 0.00000
36 7PZ -0.44099
37 8D 0 0.85126
38 8D+1 0.00000
39 8D-1 0.00000
40 8D+2 0.00000
41 8D-2 0.00000
42 9D 0 -0.61694
43 9D+1 0.00000
44 9D-1 0.00000
45 9D+2 0.00000
46 9D-2 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 F 1S 1.04945
2 2S -0.10550 0.26624
3 3S -0.14020 0.29539 0.33108
4 4S -0.00705 0.01695 0.02026 0.00200
5 5PX 0.00000 0.00000 0.00000 0.00000 0.48981
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01682 0.04319 0.06308 0.01508 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.31025
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00060 0.01384 0.02332 0.00822 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.02886
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00121 0.00229 0.00262 0.00036 0.00000
14 8D 0 -0.00016 -0.00043 -0.00138 -0.00065 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00372
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00396 0.00499 0.00480 -0.00043 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00588
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 F 1S -0.00281 0.00505 0.01946 0.00394 0.00000
25 2S 0.00505 -0.01271 -0.03516 -0.00747 0.00000
26 3S 0.01946 -0.03516 -0.06144 -0.00871 0.00000
27 4S 0.00394 -0.00747 -0.00871 -0.00014 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.04412
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ -0.00647 0.00597 -0.00471 -0.01077 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.03981
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00776 -0.01622 -0.02631 -0.00844 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.01278
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00147 -0.00353 -0.00409 -0.00046 0.00000
37 8D 0 -0.00147 0.00302 0.00271 -0.00035 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00439
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00207 -0.00276 -0.00447 -0.00111 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00401
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.48981
7 5PZ 0.00000 0.20595
8 6PX 0.00000 0.00000 0.19680
9 6PY 0.31025 0.00000 0.00000 0.19680
10 6PZ 0.00000 0.12829 0.00000 0.00000 0.08203
11 7PX 0.00000 0.00000 0.01853 0.00000 0.00000
12 7PY 0.02886 0.00000 0.00000 0.01853 0.00000
13 7PZ 0.00000 0.00521 0.00000 0.00000 0.00345
14 8D 0 0.00000 -0.00908 0.00000 0.00000 -0.00552
15 8D+1 0.00000 0.00000 -0.00224 0.00000 0.00000
16 8D-1 -0.00372 0.00000 0.00000 -0.00224 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.01238 0.00000 0.00000 -0.00831
20 9D+1 0.00000 0.00000 -0.00361 0.00000 0.00000
21 9D-1 -0.00588 0.00000 0.00000 -0.00361 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 F 1S 0.00000 0.00647 0.00000 0.00000 -0.00776
25 2S 0.00000 -0.00597 0.00000 0.00000 0.01622
26 3S 0.00000 0.00471 0.00000 0.00000 0.02631
27 4S 0.00000 0.01077 0.00000 0.00000 0.00844
28 5PX 0.00000 0.00000 -0.03981 0.00000 0.00000
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31 6PX 0.19680
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34 7PX 0.01853 0.00000 0.00000 0.00191
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Beta Density Matrix:
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1 1 F 1S 1.04945
2 2S -0.10550 0.26624
3 3S -0.14020 0.29539 0.33108
4 4S -0.00705 0.01695 0.02026 0.00200
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16 8D-1 0.00007
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26 3S 0.00000 0.00000 0.00000 -0.00447 0.00000
27 4S 0.00000 0.00000 0.00000 -0.00111 0.00000
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39 8D-1 -0.00007 0.00000 0.00000 0.00000 0.00000
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21 9D-1 0.00011
22 9D+2 0.00000 0.00000
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24 2 F 1S 0.00000 0.00000 0.00000 1.04945
25 2S 0.00000 0.00000 0.00000 -0.10550 0.26624
26 3S 0.00000 0.00000 0.00000 -0.14020 0.29539
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30 5PZ 0.00000 0.00000 0.00000 0.01682 -0.04319
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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35 7PY -0.00011 0.00000 0.00000 0.00000 0.00000
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37 8D 0 0.00000 0.00000 0.00000 -0.00016 -0.00043
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41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.33108
27 4S 0.02026 0.00200
28 5PX 0.00000 0.00000 0.48981
29 5PY 0.00000 0.00000 0.00000 0.48981
30 5PZ -0.06308 -0.01508 0.00000 0.00000 0.20595
31 6PX 0.00000 0.00000 0.31025 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.31025 0.00000
33 6PZ -0.02332 -0.00822 0.00000 0.00000 0.12829
34 7PX 0.00000 0.00000 0.02886 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.02886 0.00000
36 7PZ -0.00262 -0.00036 0.00000 0.00000 0.00521
37 8D 0 -0.00138 -0.00065 0.00000 0.00000 0.00908
38 8D+1 0.00000 0.00000 0.00372 0.00000 0.00000
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45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 6PX 0.19680
32 6PY 0.00000 0.19680
33 6PZ 0.00000 0.00000 0.08203
34 7PX 0.01853 0.00000 0.00000 0.00191
35 7PY 0.00000 0.01853 0.00000 0.00000 0.00191
36 7PZ 0.00000 0.00000 0.00345 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00552 0.00000 0.00000
38 8D+1 0.00224 0.00000 0.00000 0.00012 0.00000
39 8D-1 0.00000 0.00224 0.00000 0.00000 0.00012
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00831 0.00000 0.00000
43 9D+1 0.00361 0.00000 0.00000 0.00025 0.00000
44 9D-1 0.00000 0.00361 0.00000 0.00000 0.00025
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 7PZ 0.00019
37 8D 0 0.00018 0.00044
38 8D+1 0.00000 0.00000 0.00007
39 8D-1 0.00000 0.00000 0.00000 0.00007
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00032 0.00056 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00009 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00009 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 8D-2 0.00000
42 9D 0 0.00000 0.00100
43 9D+1 0.00000 0.00000 0.00011
44 9D-1 0.00000 0.00000 0.00000 0.00011
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46
46 9D-2 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 F 1S 2.09889
2 2S -0.04882 0.53247
3 3S -0.05188 0.46644 0.66217
4 4S -0.00097 0.01282 0.02915 0.00400
5 5PX 0.00000 0.00000 0.00000 0.00000 0.97962
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 0.30426
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 0.00719
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 F 1S 0.00000 0.00000 0.00055 0.00028 0.00000
25 2S 0.00000 -0.00033 -0.00720 -0.00301 0.00000
26 3S 0.00055 -0.00720 -0.03216 -0.00730 0.00000
27 4S 0.00028 -0.00301 -0.00730 -0.00020 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00048
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ -0.00001 0.00030 -0.00099 -0.00138 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00564
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00079 -0.00914 -0.02427 -0.00515 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00183
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00015 -0.00201 -0.00426 -0.00055 0.00000
37 8D 0 0.00000 0.00022 0.00042 -0.00001 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00012
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00028 -0.00179 -0.00318 -0.00019 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00115
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.97962
7 5PZ 0.00000 0.41190
8 6PX 0.00000 0.00000 0.39361
9 6PY 0.30426 0.00000 0.00000 0.39361
10 6PZ 0.00000 0.12582 0.00000 0.00000 0.16406
11 7PX 0.00000 0.00000 0.02089 0.00000 0.00000
12 7PY 0.00719 0.00000 0.00000 0.02089 0.00000
13 7PZ 0.00000 0.00130 0.00000 0.00000 0.00389
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 F 1S 0.00000 -0.00001 0.00000 0.00000 0.00079
25 2S 0.00000 0.00030 0.00000 0.00000 -0.00914
26 3S 0.00000 -0.00099 0.00000 0.00000 -0.02427
27 4S 0.00000 -0.00138 0.00000 0.00000 -0.00515
28 5PX 0.00000 0.00000 -0.00564 0.00000 0.00000
29 5PY -0.00048 0.00000 0.00000 -0.00564 0.00000
30 5PZ 0.00000 0.01824 0.00000 0.00000 0.05215
31 6PX 0.00000 0.00000 -0.01982 0.00000 0.00000
32 6PY -0.00564 0.00000 0.00000 -0.01982 0.00000
33 6PZ 0.00000 0.05215 0.00000 0.00000 0.06895
34 7PX 0.00000 0.00000 -0.00618 0.00000 0.00000
35 7PY -0.00183 0.00000 0.00000 -0.00618 0.00000
36 7PZ 0.00000 0.00008 0.00000 0.00000 -0.00015
37 8D 0 0.00000 0.00112 0.00000 0.00000 0.00102
38 8D+1 0.00000 0.00000 0.00044 0.00000 0.00000
39 8D-1 0.00012 0.00000 0.00000 0.00044 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00653 0.00000 0.00000 0.00264
43 9D+1 0.00000 0.00000 0.00181 0.00000 0.00000
44 9D-1 0.00115 0.00000 0.00000 0.00181 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00383
12 7PY 0.00000 0.00383
13 7PZ 0.00000 0.00000 0.00038
14 8D 0 0.00000 0.00000 0.00000 0.00088
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00015
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00058 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00009
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 F 1S 0.00000 0.00000 0.00015 0.00000 0.00000
25 2S 0.00000 0.00000 -0.00201 0.00022 0.00000
26 3S 0.00000 0.00000 -0.00426 0.00042 0.00000
27 4S 0.00000 0.00000 -0.00055 -0.00001 0.00000
28 5PX -0.00183 0.00000 0.00000 0.00000 0.00012
29 5PY 0.00000 -0.00183 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00008 0.00112 0.00000
31 6PX -0.00618 0.00000 0.00000 0.00000 0.00044
32 6PY 0.00000 -0.00618 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 -0.00015 0.00102 0.00000
34 7PX -0.00199 0.00000 0.00000 0.00000 0.00001
35 7PY 0.00000 -0.00199 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 -0.00011 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00008 0.00000
38 8D+1 0.00001 0.00000 0.00000 0.00000 0.00001
39 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 -0.00005 0.00015 0.00000
43 9D+1 0.00003 0.00000 0.00000 0.00000 0.00003
44 9D-1 0.00000 0.00003 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00015
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00200
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00023
21 9D-1 0.00009 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 F 1S 0.00000 0.00000 0.00000 0.00028 0.00000
25 2S 0.00000 0.00000 0.00000 -0.00179 0.00000
26 3S 0.00000 0.00000 0.00000 -0.00318 0.00000
27 4S 0.00000 0.00000 0.00000 -0.00019 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00115
29 5PY 0.00012 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.00653 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00181
32 6PY 0.00044 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00264 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00003
35 7PY 0.00001 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 -0.00005 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00015 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00003
39 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00004 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00009
44 9D-1 0.00003 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00023
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 2 F 1S 0.00000 0.00000 0.00000 2.09889
25 2S 0.00000 0.00000 0.00000 -0.04882 0.53247
26 3S 0.00000 0.00000 0.00000 -0.05188 0.46644
27 4S 0.00000 0.00000 0.00000 -0.00097 0.01282
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00115 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00181 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00003 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00003 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00009 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.66217
27 4S 0.02915 0.00400
28 5PX 0.00000 0.00000 0.97962
29 5PY 0.00000 0.00000 0.00000 0.97962
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.41190
31 6PX 0.00000 0.00000 0.30426 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.30426 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.12582
34 7PX 0.00000 0.00000 0.00719 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00719 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00130
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 6PX 0.39361
32 6PY 0.00000 0.39361
33 6PZ 0.00000 0.00000 0.16406
34 7PX 0.02089 0.00000 0.00000 0.00383
35 7PY 0.00000 0.02089 0.00000 0.00000 0.00383
36 7PZ 0.00000 0.00000 0.00389 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 7PZ 0.00038
37 8D 0 0.00000 0.00088
38 8D+1 0.00000 0.00000 0.00015
39 8D-1 0.00000 0.00000 0.00000 0.00015
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00058 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00009 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00009 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 8D-2 0.00000
42 9D 0 0.00000 0.00200
43 9D+1 0.00000 0.00000 0.00023
44 9D-1 0.00000 0.00000 0.00000 0.00023
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46
46 9D-2 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 F 1S 1.99925 0.99962 0.99962 0.00000
2 2S 0.93995 0.46998 0.46998 0.00000
3 3S 1.02748 0.51374 0.51374 0.00000
4 4S 0.02749 0.01374 0.01374 0.00000
5 5PX 1.28439 0.64220 0.64220 0.00000
6 5PY 1.28439 0.64220 0.64220 0.00000
7 5PZ 0.61508 0.30754 0.30754 0.00000
8 6PX 0.68937 0.34469 0.34469 0.00000
9 6PY 0.68937 0.34469 0.34469 0.00000
10 6PZ 0.38062 0.19031 0.19031 0.00000
11 7PX 0.02195 0.01097 0.01097 0.00000
12 7PY 0.02195 0.01097 0.01097 0.00000
13 7PZ -0.00133 -0.00067 -0.00067 0.00000
14 8D 0 0.00445 0.00223 0.00223 0.00000
15 8D+1 0.00085 0.00042 0.00042 0.00000
16 8D-1 0.00085 0.00042 0.00042 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00702 0.00351 0.00351 0.00000
20 9D+1 0.00344 0.00172 0.00172 0.00000
21 9D-1 0.00344 0.00172 0.00172 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 2 F 1S 1.99925 0.99962 0.99962 0.00000
25 2S 0.93995 0.46998 0.46998 0.00000
26 3S 1.02748 0.51374 0.51374 0.00000
27 4S 0.02749 0.01374 0.01374 0.00000
28 5PX 1.28439 0.64220 0.64220 0.00000
29 5PY 1.28439 0.64220 0.64220 0.00000
30 5PZ 0.61508 0.30754 0.30754 0.00000
31 6PX 0.68937 0.34469 0.34469 0.00000
32 6PY 0.68937 0.34469 0.34469 0.00000
33 6PZ 0.38062 0.19031 0.19031 0.00000
34 7PX 0.02195 0.01097 0.01097 0.00000
35 7PY 0.02195 0.01097 0.01097 0.00000
36 7PZ -0.00133 -0.00067 -0.00067 0.00000
37 8D 0 0.00445 0.00223 0.00223 0.00000
38 8D+1 0.00085 0.00042 0.00042 0.00000
39 8D-1 0.00085 0.00042 0.00042 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00702 0.00351 0.00351 0.00000
43 9D+1 0.00344 0.00172 0.00172 0.00000
44 9D-1 0.00344 0.00172 0.00172 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 F 9.038012 -0.038012
2 F -0.038012 9.038012
Atomic-Atomic Spin Densities.
1 2
1 F 0.000000 0.000000
2 F 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 F 0.000000 0.000000
2 F 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 F 0.000000 0.000000
2 F 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 51.6962
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= -9.5806 YY= -9.5806 ZZ= -8.7352
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.2818 YY= -0.2818 ZZ= 0.5636
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= -5.5507 YYYY= -5.5507 ZZZZ= -28.4892 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.8502 XXZZ= -6.4611 YYZZ= -6.4611
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 3.088304452486D+01 E-N=-5.378182014552D+02 KE= 1.984731572911D+02
Symmetry AG KE= 8.809710692953D+01
Symmetry B1G KE= 2.453359700428D-34
Symmetry B2G KE= 7.348524257060D+00
Symmetry B3G KE= 7.348524257060D+00
Symmetry AU KE= 5.084492815847D-34
Symmetry B1U KE= 8.334767908018D+01
Symmetry B2U KE= 6.165661383622D+00
Symmetry B3U KE= 6.165661383622D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -26.444273 37.253892
2 (SGU)--O -26.444024 37.255961
3 (SGG)--O -1.787627 3.688598
4 (SGU)--O -1.501279 4.417878
5 (PIU)--O -0.819167 3.082831
6 (PIU)--O -0.819167 3.082831
7 (SGG)--O -0.766547 3.106064
8 (PIG)--O -0.664782 3.674262
9 (PIG)--O -0.664782 3.674262
10 (SGU)--V 0.073529 2.729678
11 (SGG)--V 0.211894 0.543807
12 (SGU)--V 0.214201 1.808906
13 (PIU)--V 0.233832 0.458432
14 (PIU)--V 0.233832 0.458432
15 (PIG)--V 0.292346 0.436562
16 (PIG)--V 0.292346 0.436562
17 (SGG)--V 0.318259 0.516055
18 (SGU)--V 0.524031 0.912769
19 (DLTG)--V 1.178714 1.482845
20 (DLTG)--V 1.178714 1.482845
21 (PIU)--V 1.247068 1.884632
22 (PIU)--V 1.247068 1.884632
23 (SGG)--V 1.412359 2.405597
24 (DLTU)--V 1.489008 1.796919
25 (DLTU)--V 1.489008 1.796919
26 (PIU)--V 1.561233 4.493905
27 (PIU)--V 1.561233 4.493905
28 (PIG)--V 1.570752 3.522890
29 (PIG)--V 1.570752 3.522890
30 (SGU)--V 1.590319 3.498537
31 (SGU)--V 1.840023 4.021738
32 (SGG)--V 2.069349 4.917581
33 (PIG)--V 2.103601 3.316203
34 (PIG)--V 2.103601 3.316203
35 (SGG)--V 2.358707 6.325700
36 (SGU)--V 4.118376 6.329003
37 (DLTG)--V 4.743831 6.582366
38 (DLTG)--V 4.743831 6.582366
39 (SGG)--V 4.768198 6.623940
40 (PIU)--V 4.824166 6.659107
41 (PIU)--V 4.824166 6.659107
42 (DLTU)--V 4.832663 6.664682
43 (DLTU)--V 4.832663 6.664682
44 (PIG)--V 4.918613 6.810749
45 (PIG)--V 4.918613 6.810749
46 (SGU)--V 5.167498 7.170657
Total kinetic energy from orbitals= 1.984731572911D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 F(19) 0.00000 0.00000 0.00000 0.00000
2 F(19) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 F(19) 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 Thu Apr 4 18:50:39 2019, MaxMem= 13421772800 cpu: 4.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\F2\LOOS\04-Apr-2019\0
\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\F\F,1,1.38792514\
\Version=ES64L-G09RevD.01\State=1-SGG\HF=-198.7011268\MP2=-199.1260054
\MP3=-199.1264784\PUHF=-198.7011268\PMP2-0=-199.1260054\MP4SDQ=-199.13
44972\CCSD=-199.1334493\CCSD(T)=-199.1457552\RMSD=4.409e-09\PG=D*H [C*
(F1.F1)]\\@
We make a living by what we get,
we make a life by what we give.
-- Sir Winston Churchill
Job cpu time: 0 days 1 hours 8 minutes 20.4 seconds.
File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 18:50:39 2019.
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